<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019253</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.8056"
                        y3="-2.3819"
                        z3="-0.0078"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6960"
                        y3="-1.9823"
                        z3="0.5156"/>
                  <atom elementType="O" id="a3" x3="0.0610" y3="1.5413" z3="1.7609"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9835"
                        y3="-0.3416"
                        z3="0.7581"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.3782"
                        y3="-0.1331"
                        z3="1.0350"/>
                  <atom elementType="N" id="a6" x3="4.2641" y3="1.3927" z3="0.3128"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5007"
                        y3="-1.8561"
                        z3="-0.4721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8743"
                        y3="-1.5863"
                        z3="0.1211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6650"
                        y3="-3.3629"
                        z3="-0.7356"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5913"
                        y3="-1.1076"
                        z3="-1.8148"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6356"
                        y3="-1.3639"
                        z3="0.4140"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3222"
                        y3="0.1298"
                        z3="1.0967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1003"
                        y3="0.4480"
                        z3="1.2076"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9407"
                        y3="0.9070"
                        z3="-0.0560"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5003"
                        y3="0.5575"
                        z3="1.6621"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7134"
                        y3="-4.1232"
                        z3="0.5482"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.4522"
                        y3="-1.5955"
                        z3="-2.7635"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.1958"
                        y3="1.4828"
                        z3="0.7059"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.1324"
                        y3="0.2799"
                        z3="0.7027"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8656"
                        y3="2.1419"
                        z3="-0.7921"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.7602"
                        y3="-4.8611"
                        z3="0.9347"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.3903"
                        y3="-0.8090"
                        z3="-3.3029"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.4948"
                        y3="0.7787"
                        z3="1.1536"/>
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                        id="a24"
                        x3="3.9811"
                        y3="3.3028"
                        z3="-1.2141"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.7764"
                        y3="2.8037"
                        z3="0.5996"/>
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                        id="a26"
                        x3="-4.2519"
                        y3="1.0094"
                        z3="-0.0638"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.4222"
                        y3="3.6635"
                        z3="-0.2888"/>
                  <atom elementType="C"
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                        x3="-4.8977"
                        y3="1.8691"
                        z3="-0.9524"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.4828"
                        y3="3.1962"
                        z3="-1.0648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.5728"
                        y3="-3.5521"
                        z3="-1.3245"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.1687"
                        y3="-3.7858"
                        z3="-1.3076"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.5786"
                        y3="-1.2627"
                        z3="-2.2697"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4997"
                        y3="-0.0233"
                        z3="-1.6682"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.2837"
                        y3="0.7516"
                        z3="1.9994"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.8942"
                        y3="-0.7652"
                        z3="1.3520"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.2573"
                        y3="1.7342"
                        z3="-0.2766"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.9865"
                        y3="0.2760"
                        z3="-0.9523"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.1601"
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                        z3="2.5419"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.2180"
                        y3="-0.1776"
                        z3="2.0481"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.1569"
                        y3="-4.0989"
                        z3="1.1982"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.4092"
                        y3="-2.6243"
                        z3="-3.1088"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.2492"
                        y3="-0.4560"
                        z3="-0.1026"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.7449"
                        y3="-0.2422"
                        z3="1.5808"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.0690"
                        y3="1.5006"
                        z3="-1.6590"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.8146"
                        y3="2.5910"
                        z3="-0.4819"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.6554"
                        y3="-4.9415"
                        z3="0.3280"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.7333"
                        y3="-5.4014"
                        z3="1.8746"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.4696"
                        y3="0.2409"
                        z3="-3.0434"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.0989"
                        y3="-1.2104"
                        z3="-4.0190"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.1216"
                        y3="1.0986"
                        z3="0.3156"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.4097"
                        y3="1.6030"
                        z3="1.8701"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.0363"
                        y3="-0.0326"
                        z3="1.6538"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.1094"
                        y3="2.9775"
                        z3="-1.7905"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.5489"
                        y3="3.9770"
                        z3="-1.8656"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.6427"
                        y3="3.8912"
                        z3="-0.3542"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.9576"
                        y3="3.1854"
                        z3="1.2018"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.5886"
                        y3="-0.0201"
                        z3="0.0157"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.1004"
                        y3="4.6972"
                        z3="-0.3752"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.7242"
                        y3="1.5057"
                        z3="-1.5561"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.9860"
                        y3="3.8657"
                        z3="-1.7562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <formula concise="C 23 H 31 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.26439999999974</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/C23H31N3O3/c1-5-14-23(15-6-2)20(27)25(17-16-24(7-3)8-4)22(29)26(21(23)28)18-19-12-10-9-11-13-19/h5-6,9-13H,1-2,7-8,14-18H2,3-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,16,17,19,20,29,27,28,25,26,9,10,14,12,15,18,8,11,13,7,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:60O1O1O1NNNCC3CCC3CC3CCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s7;s2s5s7;s4;s3s4s5;s6s12;s5;s9;s10;s15;s6;s6;s16;s17;s19;s20;s18;s18;s25;s26;s27s28;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;/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-3717.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=000019253.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019253</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 10 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">8 11 13 8 12 13 11 13 15 14 19 20 8 9 10 11 16 30 31 17 32 33 14 34 35 36 37 18 38 39 21 40 22 41 25 26 23 42 43 24 44 45 46 47 48 49 50 51 52 53 54 55 27 56 28 57 29 58 29 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.2316 1.2317 1.2359 1.4025 1.4591 1.4143 1.4024 1.4144 1.4592 1.4572 1.4643 1.4642 1.5216 1.5385 1.5399 1.5217 1.4928 1.0985 1.0959 1.4923 1.0981 1.098 1.5216 1.0968 1.0924 1.0954 1.0971 1.5014 1.0972 1.0975 1.3378 1.0865 1.3377 1.0861 1.39 1.3899 1.5193 1.0971 1.0926 1.5192 1.0973 1.0948 1.0844 1.0845 1.0844 1.0845 1.0943 1.0955 1.0962 1.0945 1.0961 1.0955 1.3948 1.0857 1.3949 1.0861 1.3948 1.0861 1.395 1.0861 1.086</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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">8 8 12 11 11 13 14 14 19 8 8 8 9 9 10 1 1 4 7 7 7 16 16 30 7 7 7 17 17 32 2 2 5 4 4 4 14 14 34 3 3 4 6 6 6 12 12 36 5 5 5 18 18 38 9 9 21 10 10 22 15 15 25 6 6 6 23 23 42 6 6 6 24 24 44 16 16 46 17 17 48 19 19 19 50 50 51 20 20 20 53 53 54 18 18 27 18 18 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">12 13 13 13 15 15 19 20 20 9 10 11 10 11 11 4 7 7 16 30 31 30 31 31 17 32 33 32 33 33 5 7 7 14 34 35 34 35 35 4 5 5 12 36 37 36 37 37 18 38 39 38 39 39 21 40 40 22 41 41 25 26 26 23 42 43 42 43 43 24 44 45 44 45 45 46 47 47 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 27 56 56 28 57 57 29 58 58 29 59 59 28 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">117.6173 125.4638 116.6773 125.4814 117.6789 116.6081 110.6478 110.65 110.2534 109.6905 107.8728 112.9293 108.6896 109.6877 107.8572 124.1912 121.8674 113.878 110.7928 110.4118 112.7114 110.2744 106.0801 106.4031 110.7479 110.2101 111.0192 108.6128 110.4513 105.6529 124.2012 121.8516 113.8817 111.2326 109.9953 105.6609 110.3764 112.4994 106.8881 122.423 122.4112 115.1011 110.3457 111.4609 111.1352 106.5395 110.0047 107.2081 111.9743 110.3588 109.6958 109.8489 109.5032 105.2392 123.6934 118.4972 117.7925 123.6742 118.9566 117.1616 119.6436 119.6533 120.7031 111.1775 112.1735 111.5197 110.0347 103.674 107.8869 111.1877 111.9165 110.6213 109.5752 105.6594 107.6324 121.6829 120.3843 117.9328 121.602 120.4544 117.9436 112.4791 111.8075 109.5975 108.9895 106.4304 107.2669 112.5108 109.4829 111.8527 106.4016 109.086 107.2295 119.6566 121.2812 119.0605 119.6457 121.1897 119.1642 119.9933 120.0117 119.995 119.9971 120.0124 119.9905 120.0043 119.9987 119.9969</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="153">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">12 12 13 13 8 8 8 13 13 13 8 8 12 12 13 13 15 15 11 11 15 15 11 11 11 13 13 13 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 30 30 31 31 7 7 32 32 33 33 4 4 4 34 34 34 35 35 35 5 5 38 38 39 39 9 9 40 40 10 10 41 41 15 15 26 26 15 15 25 25 6 6 6 42 42 42 43 43 43 6 6 6 44 44 44 45 45 45 18 18 56 56 18 18 57 57 25 25 58 58 26 26 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 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 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">8 8 8 8 12 12 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 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 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">1 7 1 7 14 34 35 14 34 35 3 5 3 5 2 7 2 7 3 4 3 4 18 38 39 18 38 39 12 36 37 12 36 37 23 42 43 23 42 43 24 44 45 24 44 45 1 4 1 4 1 4 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 2 5 2 5 2 5 21 40 21 40 21 40 22 41 22 41 22 41 6 36 37 6 36 37 6 36 37 25 26 25 26 25 26 46 47 46 47 48 49 48 49 27 56 27 56 28 57 28 57 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 29 58 29 58 29 59 29 59 28 60 28 60 27 60 27 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">10.2289 -166.9145 -163.9167 18.94 88.1267 -149.2658 -34.2372 -97.2081 25.3994 140.4279 -179.8222 3.0407 5.983 -171.1541 164.1112 -18.7925 -10.1525 166.9438 179.7412 -3.1213 -5.9401 171.1973 -90.0016 147.2965 31.7897 95.2212 -27.4806 -142.9875 57.4985 175.6636 -64.813 -179.9981 -61.833 57.6904 -177.2705 59.0438 -62.1022 59.995 -63.6907 175.1633 57.2642 -65.6431 174.34 179.9974 57.0901 -62.9267 20.7516 -162.0306 -97.4776 79.7402 143.4283 -39.354 67.6107 -169.9235 -51.0818 -174.6682 -52.2024 66.6393 -56.9675 65.4983 -175.66 60.7566 -179.0345 -62.3256 -58.1128 62.0961 178.805 -176.9702 -56.7612 59.9477 -143.5433 39.284 -20.865 161.9622 97.3535 -79.8192 119.024 -62.5072 -3.5217 174.9471 -118.3428 60.1261 -120.9012 64.4889 117.9412 -56.6686 2.5089 -172.1009 178.7837 57.6409 -58.2425 56.3961 -64.7466 179.37 -62.8966 175.9606 60.0772 -89.9848 89.9986 33.0061 -147.0105 148.1134 -31.9031 -0.6442 179.2964 -179.1231 0.8175 2.5532 -177.4551 177.2525 -2.7558 179.9897 -0.4963 0.0064 179.5204 -179.9816 0.2571 0.0016 -179.7597 -74.8941 48.121 166.9252 50.0022 173.0173 -68.1785 165.164 -71.8209 46.9834 -75.1863 166.7248 48.0136 49.0571 -69.0317 172.2571 164.7511 46.6622 -72.0489 -0.0087 179.8901 -179.5336 0.3653 -0.0074 -179.9456 179.7588 -0.1794 0.003 179.9706 -179.8958 0.0718 0.005 -179.9626 179.9433 -0.0243</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">332</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27966 NPrTT= 141417 LenC2= 23558 LenP2D= 70532.</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= 352 RedAO= T EigKep= 9.27D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 16 out of a maximum of 332</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59395591D-07.</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">0.00124774 0.00000060</array>
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                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="322">2.38229 2.38197 2.38292 2.66971 2.81965 2.67314 2.66461 2.67870 2.84052 2.79452 2.81384 2.80933 2.89186 2.95089 3.01841 2.89922 2.86612 2.08566 2.08784 2.85664 2.09493 2.09161 2.92686 2.07808 2.08010 2.08626 2.11061 2.88143 2.08010 2.08126 2.56319 2.07860 2.56326 2.07558 2.68142 2.68095 2.91078 2.11607 2.09029 2.91127 2.11597 2.08828 2.07268 2.07153 2.07424 2.06999 2.08840 2.08611 2.09010 2.08854 2.09042 2.08591 2.66974 2.07097 2.67058 2.07107 2.67365 2.07091 2.67299 2.07082 2.07111 2.06307 2.17344 2.04668 2.17919 2.06063 2.04292 1.96224 1.98504 1.98744 1.92548 1.87918 1.99916 1.92532 1.91545 1.81555 2.10883 2.12618 2.04596 1.98021 1.87357 1.87954 1.92264 1.90531 1.90067 2.00688 1.83244 1.90935 1.92743 1.91200 1.86988 2.11085 2.12471 2.04356 1.94177 1.89716 1.86637 1.91688 1.92474 1.91608 2.12013 2.11967 2.04284 1.92317 1.91368 1.95494 1.89347 1.90277 1.87424 1.96264 1.85683 1.84728 1.93751 1.93628 1.91966 2.17249 2.02250 2.08811 2.16057 2.04193 2.08046 2.10093 2.10073 2.08151 1.97483 1.93841 1.87954 1.91652 1.89781 1.85180 1.96689 1.94417 1.87926 1.91718 1.89520 1.85679 2.12086 2.11994 2.04236 2.12471 2.11994 2.03850 1.95563 1.92249 1.92553 1.88360 1.87736 1.89751 1.95271 1.92888 1.92092 1.87989 1.88114 1.89865 2.10043 2.07922 2.10351 2.10048 2.08083 2.10185 2.09701 2.09202 2.09414 2.09684 2.09188 2.09445 2.09009 2.09670 2.09639 0.12513 -2.94622 -3.01304 0.19880 1.59228 -2.57803 -0.51046 -1.55249 0.56039 2.62796 -3.10869 0.06796 0.03630 -3.07023 3.08792 -0.14881 -0.08662 2.95983 3.08217 -0.09448 -0.02678 3.07977 -1.51845 2.64015 0.59831 1.59279 -0.53180 -2.57365 1.51726 -2.68301 -0.60412 -2.47466 -0.39175 1.68714 -2.68329 1.43520 -0.58537 1.30984 -0.85486 -2.87542 1.28909 -0.87494 -2.90447 -2.71526 1.40389 -0.62564 0.62181 -2.59077 -1.48009 1.59051 2.79329 -0.41929 1.00978 3.13816 -1.10092 3.08376 -1.07104 0.97306 -1.20900 0.91938 2.96348 0.88540 3.00718 -1.27433 -1.21661 0.90518 2.90685 3.01350 -1.14790 0.85378 -2.84203 0.39552 -0.66524 2.57231 1.39465 -1.65099 1.93152 -1.22434 -0.16930 2.95802 -2.25553 0.87179 -2.24252 0.92195 1.97132 -1.14740 -0.08419 3.08028 -2.98197 1.20606 -0.82985 1.19993 -0.89523 -2.93114 -0.91400 -3.00916 1.23812 -1.53222 1.61451 0.54580 -2.59066 2.68591 -0.45055 -0.01751 3.13102 3.13885 0.00419 0.02397 -3.10782 -3.14097 0.01043 -3.13987 0.00917 -0.00336 -3.13750 3.13986 -0.00963 0.00334 3.13704 -1.08427 1.01277 3.10771 1.09236 -3.09379 -0.99885 3.11145 -1.07470 1.02024 -1.05249 3.13594 1.03845 1.12637 -0.96838 -3.06587 -3.13287 1.05557 -1.04192 0.00177 3.13734 3.13581 -0.01181 -0.00173 -3.13837 -3.13534 0.01121 -0.00012 3.13705 -3.13568 0.00149 0.00010 -3.13707 3.13673 -0.00043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000100 0.000015 0.008519 0.001248</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.854034e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 10 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">8 11 13 8 12 13 11 13 15 14 19 20 8 9 10 11 16 30 31 17 32 33 14 34 35 36 37 18 38 39 21 40 22 41 25 26 23 42 43 24 44 45 46 47 48 49 50 51 52 53 54 55 27 56 28 57 29 58 29 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.2607 1.2605 1.261 1.4127 1.4921 1.4146 1.41 1.4175 1.5032 1.4788 1.489 1.4866 1.5303 1.5615 1.5972 1.5342 1.5167 1.1037 1.1048 1.5117 1.1086 1.1068 1.5489 1.0997 1.1007 1.104 1.1169 1.5248 1.1007 1.1014 1.3564 1.0999 1.3564 1.0983 1.4189 1.4187 1.5403 1.1198 1.1061 1.5406 1.1197 1.1051 1.0968 1.0962 1.0976 1.0954 1.1051 1.1039 1.106 1.1052 1.1062 1.1038 1.4128 1.0959 1.4132 1.096 1.4148 1.0959 1.4145 1.0958 1.096</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">8 8 12 11 11 13 14 14 19 8 8 8 9 9 10 1 1 4 7 7 7 16 16 30 7 7 7 17 17 32 2 2 5 4 4 4 14 14 34 3 3 4 6 6 6 12 12 36 5 5 5 18 18 38 9 9 21 10 10 22 15 15 25 6 6 6 23 23 42 6 6 6 24 24 44 16 16 46 17 17 48 19 19 19 50 50 51 20 20 20 53 53 54 18 18 27 18 18 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">12 13 13 13 15 15 19 20 20 9 10 11 10 11 11 4 7 7 16 30 31 30 31 31 17 32 33 32 33 33 5 7 7 14 34 35 34 35 35 4 5 5 12 36 37 36 37 37 18 38 39 38 39 39 21 40 40 22 41 41 25 26 26 23 42 43 42 43 43 24 44 45 44 45 45 46 47 47 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 27 56 56 28 57 57 29 58 58 29 59 59 28 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">118.2001 124.5308 117.2689 124.8635 118.0655 117.046 112.4098 113.7303 113.8887 110.3119 107.678 114.5451 110.3073 109.7521 104.0244 120.8286 121.8141 117.2285 113.4531 107.3563 107.6895 110.1655 109.1613 108.8954 114.9813 104.9935 109.4033 110.4323 109.5519 107.1313 120.9482 121.7373 117.0852 111.2474 108.6973 106.9405 109.8317 110.2863 109.7793 121.475 121.4505 117.0427 110.1898 109.6563 112.0048 108.4781 109.0247 107.3857 112.4459 106.3881 105.8476 111.0125 110.9459 109.9816 124.4733 115.8865 119.6353 123.7927 116.9911 119.2033 120.3753 120.3612 119.2628 113.1637 111.07 107.68 109.8132 108.7199 106.0985 112.6897 111.3907 107.6855 109.8405 108.5864 106.3882 121.5152 121.4638 117.0199 121.7369 121.4624 116.7985 112.0604 110.1506 110.3211 107.925 107.5577 108.7158 111.8829 110.5165 110.0626 107.7068 107.7819 108.7836 120.3453 119.1332 120.5202 120.3484 119.2246 120.4255 120.1499 119.8645 119.9847 120.1398 119.8571 120.0025 119.7535 120.1316 120.1144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="152">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">12 12 13 13 8 8 8 13 13 13 8 8 12 12 13 13 15 15 11 11 15 15 11 11 11 13 13 13 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 9 9 10 10 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 7 7 30 30 31 31 7 7 32 32 33 33 4 4 4 34 34 34 35 35 35 5 5 38 38 39 39 9 9 40 40 10 10 41 41 15 15 26 26 15 15 25 25 6 6 6 42 42 42 43 43 43 6 6 6 44 44 44 45 45 45 18 18 56 56 18 18 57 57 25 25 58 58 26 26 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 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 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">8 8 8 8 12 12 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 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 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">1 7 1 7 14 34 35 14 34 35 3 5 3 5 2 7 2 7 3 4 3 4 18 38 39 18 38 39 12 36 37 12 36 37 23 42 43 23 42 43 24 44 45 24 44 45 1 4 1 4 1 4 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 2 5 2 5 2 5 21 40 21 40 21 40 22 41 22 41 22 41 6 36 37 6 36 37 6 36 37 25 26 25 26 25 26 46 47 46 47 48 49 48 49 27 56 27 56 28 57 28 57 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 29 58 29 58 29 59 29 59 28 60 28 60 27 60 27</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="1.8056"
                                 y3="-2.3819"
                                 z3="-0.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.6960"
                                 y3="-1.9823"
                                 z3="0.5156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.0610" y3="1.5413" z3="1.7609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9835"
                                 y3="-0.3416"
                                 z3="0.7581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.3782"
                                 y3="-0.1331"
                                 z3="1.0350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="4.2641" y3="1.3927" z3="0.3128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5007"
                                 y3="-1.8561"
                                 z3="-0.4721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8743"
                                 y3="-1.5863"
                                 z3="0.1211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6650"
                                 y3="-3.3629"
                                 z3="-0.7356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5913"
                                 y3="-1.1076"
                                 z3="-1.8148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6356"
                                 y3="-1.3639"
                                 z3="0.4140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3222"
                                 y3="0.1298"
                                 z3="1.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.1003"
                                 y3="0.4480"
                                 z3="1.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9407"
                                 y3="0.9070"
                                 z3="-0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.5003"
                                 y3="0.5575"
                                 z3="1.6621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7134"
                                 y3="-4.1232"
                                 z3="0.5482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.4522"
                                 y3="-1.5955"
                                 z3="-2.7635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.1958"
                                 y3="1.4828"
                                 z3="0.7059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.1324"
                                 y3="0.2799"
                                 z3="0.7027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.8656"
                                 y3="2.1419"
                                 z3="-0.7921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.7602"
                                 y3="-4.8611"
                                 z3="0.9347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.3903"
                                 y3="-0.8090"
                                 z3="-3.3029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.4948"
                                 y3="0.7787"
                                 z3="1.1536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.9811"
                                 y3="3.3028"
                                 z3="-1.2141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.7764"
                                 y3="2.8037"
                                 z3="0.5996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.2519"
                                 y3="1.0094"
                                 z3="-0.0638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.4222"
                                 y3="3.6635"
                                 z3="-0.2888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.8977"
                                 y3="1.8691"
                                 z3="-0.9524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.4828"
                                 y3="3.1962"
                                 z3="-1.0648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.5728"
                                 y3="-3.5521"
                                 z3="-1.3245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.1687"
                                 y3="-3.7858"
                                 z3="-1.3076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.5786"
                                 y3="-1.2627"
                                 z3="-2.2697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.4997"
                                 y3="-0.0233"
                                 z3="-1.6682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.2837"
                                 y3="0.7516"
                                 z3="1.9994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.8942"
                                 y3="-0.7652"
                                 z3="1.3520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.2573"
                                 y3="1.7342"
                                 z3="-0.2766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.9865"
                                 y3="0.2760"
                                 z3="-0.9523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.1601"
                                 y3="1.1179"
                                 z3="2.5419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.2180"
                                 y3="-0.1776"
                                 z3="2.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.1569"
                                 y3="-4.0989"
                                 z3="1.1982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.4092"
                                 y3="-2.6243"
                                 z3="-3.1088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.2492"
                                 y3="-0.4560"
                                 z3="-0.1026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.7449"
                                 y3="-0.2422"
                                 z3="1.5808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.0690"
                                 y3="1.5006"
                                 z3="-1.6590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.8146"
                                 y3="2.5910"
                                 z3="-0.4819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.6554"
                                 y3="-4.9415"
                                 z3="0.3280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.7333"
                                 y3="-5.4014"
                                 z3="1.8746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.4696"
                                 y3="0.2409"
                                 z3="-3.0434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.0989"
                                 y3="-1.2104"
                                 z3="-4.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.1216"
                                 y3="1.0986"
                                 z3="0.3156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.4097"
                                 y3="1.6030"
                                 z3="1.8701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.0363"
                                 y3="-0.0326"
                                 z3="1.6538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.1094"
                                 y3="2.9775"
                                 z3="-1.7905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.5489"
                                 y3="3.9770"
                                 z3="-1.8656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.6427"
                                 y3="3.8912"
                                 z3="-0.3542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.9576"
                                 y3="3.1854"
                                 z3="1.2018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.5886"
                                 y3="-0.0201"
                                 z3="0.0157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.1004"
                                 y3="4.6972"
                                 z3="-0.3752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.7242"
                                 y3="1.5057"
                                 z3="-1.5561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.9860"
                                 y3="3.8657"
                                 z3="-1.7562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.26439999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31N3O3/c1-5-14-23(15-6-2)20(27)25(17-16-24(7-3)8-4)22(29)26(21(23)28)18-19-12-10-9-11-13-19/h5-6,9-13H,1-2,7-8,14-18H2,3-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,16,17,19,20,29,27,28,25,26,9,10,14,12,15,18,8,11,13,7,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:60O1O1O1NNNCC3CCC3CC3CCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s7;s2s5s7;s4;s3s4s5;s6s12;s5;s9;s10;s15;s6;s6;s16;s17;s19;s20;s18;s18;s25;s26;s27s28;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2035501 0.1177702 0.0909708</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-13.98614 -10.06154 -10.02794 -10.02728 -9.94604 -9.93932 -9.93220 -9.92318 -9.91560 -9.91244 -9.91188 -9.91063 -9.90927 -9.90422 -9.90378 -9.90336 -9.90139 -9.90022 -9.89939 -9.89825 -9.89063 -9.87846 -9.87758 -9.87650 -1.02123 -0.99530 -0.99395 -0.90547 -0.88110 -0.85395 -0.79333 -0.78610 -0.72692 -0.71969 -0.70250 -0.69432 -0.69232 -0.68251 -0.65725 -0.64445 -0.63757 -0.62453 -0.60607 -0.58662 -0.56781 -0.56264 -0.55108 -0.53865 -0.52539 -0.51023 -0.50505 -0.50065 -0.48075 -0.47458 -0.45193 -0.44983 -0.44021 -0.43218 -0.42944 -0.42045 -0.41726 -0.41534 -0.40868 -0.40458 -0.40185 -0.40045 -0.39703 -0.39399 -0.38955 -0.38669 -0.37899 -0.37702 -0.36605 -0.36269 -0.35620 -0.35323 -0.34218 -0.33986 -0.33769 -0.33181 -0.32980 -0.32860 -0.32106 -0.31666 -0.31284 -0.31101 -0.30981 -0.30804 -0.30192 -0.29404 -0.29173 -0.28690 -0.26520 -0.25807 -0.25475 -0.24522 -0.23652 -0.23141 -0.22811 -0.22362 -0.21372 -0.16747</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.09252 -0.04898 -0.03813 -0.03711 -0.03138 -0.01356 0.00201 0.06589 0.07095 0.07815 0.08761 0.09034 0.09202 0.09470 0.09759 0.10059 0.10452 0.11033 0.11545 0.12351 0.12557 0.12846 0.13122 0.13217 0.13388 0.13759 0.14100 0.14204 0.14591 0.14756 0.15230 0.15581 0.15619 0.16068 0.16201 0.16522 0.16859 0.17236 0.17511 0.17781 0.17941 0.18683 0.19015 0.19388 0.19428 0.19889 0.19915 0.20005 0.20308 0.21354 0.21393 0.22028 0.22771 0.22987 0.23215 0.23772 0.24169 0.24627 0.25370 0.26048 0.26673 0.26935 0.27443 0.27672 0.28050 0.28651 0.29079 0.29374 0.29902 0.30459 0.30811 0.31137 0.31348 0.31369 0.31847 0.32465 0.32825 0.32977 0.33676 0.33907 0.34431 0.35031 0.35367 0.35659 0.36586 0.36808 0.37279 0.37727 0.38130 0.38463 0.38708 0.39330 0.39445 0.40041 0.40408 0.40673 0.41034 0.41534 0.42245 0.42902 0.43512 0.43816 0.44079 0.44924 0.45225 0.45663 0.45998 0.47243 0.47918 0.48529 0.48784 0.49545 0.49972 0.50123 0.50535 0.51356 0.52607 0.53028 0.53724 0.54083 0.54757 0.55752 0.56532 0.57304 0.57572 0.58521 0.59768 0.60828 0.61310 0.61514 0.62579 0.64089 0.64413 0.64896 0.65352 0.66868 0.66981 0.68183 0.68745 0.71006 0.71951 0.74953 0.75443 0.76713 0.77989 0.78622 0.80386 0.81132 0.82263 0.83083 0.84632 0.86625 0.88003 0.88109 0.89072 0.90048 0.90346 0.91149 0.92540 0.92578 0.93653 0.94186 0.95476 0.96211 0.96896 0.97840 0.98746 0.99594 1.00188 1.01576 1.02276 1.03075 1.03315 1.04193 1.05183 1.06541 1.07122 1.08081 1.09060 1.10127 1.10369 1.11145 1.12463 1.12775 1.13153 1.13945 1.14413 1.14799 1.15194 1.17359 1.18548 1.19681 1.20368 1.22432 1.23014 1.25498 1.27098 1.27681 1.29644 1.30694 1.32172 1.33741 1.34932 1.35938 1.37774 1.38024 1.41724 1.45067 1.46096 1.50006 1.52708 1.59342 1.62573 1.72832 1.76044 1.78813 22.31156 22.35352 22.39955 22.47222 22.47935 22.51359 22.53231 22.53777 22.56327 22.57116 22.57623 22.61979 22.62690 22.65869 22.66096 22.66292 22.66959 22.67849 22.68944 22.71151 22.71901 22.73082 22.80410 31.50168 31.53774 31.55618 41.54410 41.56292 41.57712</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5707 1.1556 -1.9906</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3714</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.0661 -179.8657 -169.1304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3307 1.6701 -4.2499</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2880 -7.5116 3.2237 -0.3307 1.6701 -4.2499</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.3191 46.4277 23.1914 -39.7464 21.0226 -32.6493 -22.2992 -24.9530 -18.9331 -5.0045</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9856.1368 -5260.4795 -1876.8483 -79.2388 150.0137 -149.1381 -46.2492 -40.2869 35.9510 -2578.1313 -1927.4064 -1127.4040 -113.1680 35.8121 -70.3155</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.867467"
                                 y3="-2.369955"
                                 z3="-0.045291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.891806"
                                 y3="-1.850725"
                                 z3="0.191008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.03408"
                                 y3="1.506447"
                                 z3="1.708131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.929953"
                                 y3="-0.409923"
                                 z3="0.785165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.468355"
                                 y3="-0.176703"
                                 z3="0.950234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.237966"
                                 y3="1.352391"
                                 z3="0.166747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.530654"
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                                 z3="-0.40194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.663531"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.695758"
                                 y3="-3.626613"
                                 z3="-0.336536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.62543"
                                 y3="-1.570939"
                                 z3="-1.914515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.719891"
                                 y3="-1.397555"
                                 z3="0.291092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.28689"
                                 y3="0.127996"
                                 z3="1.094579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.181712"
                                 y3="0.377779"
                                 z3="1.165566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.816888"
                                 y3="1.012719"
                                 z3="-0.06101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.646703"
                                 y3="0.624274"
                                 z3="1.429211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.535731"
                                 y3="-4.192287"
                                 z3="1.061601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.543549"
                                 y3="-1.95852"
                                 z3="-2.791122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.191385"
                                 y3="1.558385"
                                 z3="0.354168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.162515"
                                 y3="0.31751"
                                 z3="-0.372993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.59195"
                                 y3="2.741017"
                                 z3="-0.228642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.544996"
                                 y3="-4.725691"
                                 z3="1.794157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.242091"
                                 y3="-1.077649"
                                 z3="-3.550039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.517798"
                                 y3="0.27539"
                                 z3="0.357789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.053532"
                                 y3="3.795194"
                                 z3="0.75735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.659108"
                                 y3="2.864864"
                                 z3="0.202033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.240282"
                                 y3="1.13296"
                                 z3="-0.501114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.165596"
                                 y3="3.730525"
                                 z3="-0.792964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.746245"
                                 y3="1.999649"
                                 z3="-1.49611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.210366"
                                 y3="3.300256"
                                 z3="-1.644467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.69733"
                                 y3="-3.868107"
                                 z3="-0.732349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.06778"
                                 y3="-4.073667"
                                 z3="-0.998188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.564852"
                                 y3="-2.011128"
                                 z3="-2.305256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.750213"
                                 y3="-0.47125"
                                 z3="-1.928367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.229282"
                                 y3="0.71862"
                                 z3="2.020384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.94852"
                                 y3="-0.738534"
                                 z3="1.246125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.215261"
                                 y3="1.93767"
                                 z3="-0.097788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.66466"
                                 y3="0.476889"
                                 z3="-1.029033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.300542"
                                 y3="1.191654"
                                 z3="2.306635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.407264"
                                 y3="-0.111999"
                                 z3="1.733235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.482457"
                                 y3="-4.165424"
                                 z3="1.476881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.815014"
                                 y3="-3.022433"
                                 z3="-2.818336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.327827"
                                 y3="0.458872"
                                 z3="-1.471446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.668221"
                                 y3="-0.665714"
                                 z3="-0.261239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.237131"
                                 y3="2.973613"
                                 z3="-1.264866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.694422"
                                 y3="2.812365"
                                 z3="-0.253226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.57205"
                                 y3="-4.765958"
                                 z3="1.411388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.3715"
                                 y3="-5.130063"
                                 z3="2.798168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.006818"
                                 y3="-0.005534"
                                 z3="-3.554142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.063826"
                                 y3="-1.405407"
                                 z3="-4.195945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.07483"
                                 y3="1.224227"
                                 z3="0.254291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.363526"
                                 y3="0.087704"
                                 z3="1.434645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.152221"
                                 y3="-0.530766"
                                 z3="-0.055646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.951154"
                                 y3="3.765531"
                                 z3="0.830708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.34187"
                                 y3="4.812644"
                                 z3="0.43276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.46349"
                                 y3="3.614413"
                                 z3="1.766137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.846311"
                                 y3="3.189945"
                                 z3="0.861341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.648057"
                                 y3="0.122247"
                                 z3="-0.385848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.751421"
                                 y3="4.739359"
                                 z3="-0.900906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.558637"
                                 y3="1.663811"
                                 z3="-2.150382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.605957"
                                 y3="3.973561"
                                 z3="-2.413456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.26439999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31N3O3/c1-5-14-23(15-6-2)20(27)25(17-16-24(7-3)8-4)22(29)26(21(23)28)18-19-12-10-9-11-13-19/h5-6,9-13H,1-2,7-8,14-18H2,3-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,16,17,19,20,29,27,28,25,26,9,10,14,12,15,18,8,11,13,7,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:60O1O1O1NNNCC3CCC3CC3CCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s7;s2s5s7;s4;s3s4s5;s6s12;s5;s9;s10;s15;s6;s6;s16;s17;s19;s20;s18;s18;s25;s26;s27s28;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1870801 0.1194086 0.0894941</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= 337 337 337 337 337 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 27966 NPrTT= 141417 LenC2= 23428 LenP2D= 69793.</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= 352 RedAO= T EigKep= 1.04D-03 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 337 337 337 337 337 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.51657456802</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.69690135800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180326789987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.91227843473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215377076724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.78290737177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.129371062961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.16615602675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.383248654981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23111962081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064963594063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23429182498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003172204173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23446421493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172389950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23452397463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059759698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23471182910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187854470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23473914932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027320223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23472044306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018706268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23474291137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022468319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23474385994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000948565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23474386559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23474386594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23474386608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.23474386612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1283.23474387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.278699975041e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.822979912503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.343977880213e+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=      394606 IEndB=      394606 NGot=   402653184 MDV=   402399475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399475 LenY=   402275130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.24513408e-01 4.54643269e-01 -7.83178969e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032808189 -0.014999062 -0.000697124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034989396 -0.004908623 0.003013381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003937633 0.025382200 0.013315825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000989041 0.005347170 0.004317736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001240871 -0.000281035 0.009017239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001097371 0.001015193 0.004273316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002397114 -0.014440798 0.000678253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033299357 0.012278964 0.001470657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000852254 -0.008998326 0.003692931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000646577 0.009520657 -0.009508856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031846967 0.004906450 -0.007962045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005691982 -0.004703844 0.011035486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005446178 -0.028521648 -0.018658595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008944009 0.001227276 0.006994650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015818289 0.006596469 0.018243078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000559856 -0.005368291 0.001608947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004388744 0.000529161 -0.008893699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008708262 -0.010464247 0.012385259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012399822 0.004883413 0.016643013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002902774 0.019145231 0.004161519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005861801 -0.009745387 0.005166961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009486778 0.005246033 -0.005692222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013702640 -0.003458052 -0.000862931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685167 0.007959960 -0.010469145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005853972 0.015010726 0.001264766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011690396 -0.007705536 -0.007264872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003642261 0.010947128 -0.001294628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008754541 -0.003816935 -0.007177563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006186384 0.008121853 -0.009059300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005015771 0.001994988 0.000263174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007238997 0.006631237 -0.004135314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007751827 -0.003836219 0.001777221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002465814 0.005328602 0.000431885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001867765 0.004568163 0.000563357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003621956 -0.004907180 -0.001711384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019634 0.006538948 -0.000786401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725182 -0.010624258 -0.011518729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007563437 0.001276981 0.000091668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000874237 -0.008048950 -0.002717693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009257804 0.003034239 0.002232389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002513996 -0.008242145 0.001419216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000332006 -0.010013225 -0.010400894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009321596 -0.002975834 0.002131348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003299801 -0.009584091 -0.011466245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005892806 -0.002997314 0.004822484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007211736 -0.000164590 -0.002676785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002053549 -0.005351083 0.006588789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002129457 0.008458209 0.001132339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006157524 -0.000361665 -0.005210385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004451127 0.003572019 -0.003673137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002708383 0.004779357 0.002437311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003730633 -0.005021117 0.002798126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006250066 -0.000565674 -0.002290156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003104571 0.004331311 -0.004476028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001680448 0.000790681 0.005613271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005642481 -0.001113411 0.004618551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074013 -0.006828975 0.002645963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001783156 0.006443228 -0.000402826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005281811 -0.002097112 -0.003543768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320716 0.004278785 -0.004299386</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034989396</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008758454</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">-1283.26997810901</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.27000242283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024313815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.27000207979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000343032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.27000254852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000468728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.27000256895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.27000257293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.27000257405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.27000257418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.27000257404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000148</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">-1283.27000257</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.276813187305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.726136400233e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.296841538743e+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=      394606 IEndB=      394606 NGot=   402653184 MDV=   402399475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399475 LenY=   402275130</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="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-18.769725 -18.768626 -18.767079 -14.073558 -14.072036 -13.985816 -10.061301 -10.032026 -10.030138 -9.959137 -9.947615 -9.935131 -9.929730 -9.921815 -9.920482 -9.918279 -9.917022 -9.915585 -9.910599 -9.910555 -9.909463 -9.909410 -9.907183 -9.906582 -9.906027 -9.903595 -9.893193 -9.879612 -9.879076 -1.007709 -0.980058 -0.977306 -0.892916 -0.869746 -0.833763 -0.782414 -0.775641 -0.720998 -0.714305 -0.695703 -0.689078 -0.683645 -0.676673 -0.649969 -0.639259 -0.633806 -0.623961 -0.599290 -0.582614 -0.563488 -0.556968 -0.547688 -0.535765 -0.525374 -0.507488 -0.505460 -0.497626 -0.472986 -0.467338 -0.446278 -0.439892 -0.434755 -0.429804 -0.419823 -0.417643 -0.416573 -0.409541 -0.403228 -0.400364 -0.399811 -0.392931 -0.391322 -0.386973 -0.382131 -0.379766 -0.373550 -0.370165 -0.363132 -0.359115 -0.356957 -0.353454 -0.345917 -0.344142 -0.334193 -0.332368 -0.328926 -0.325196 -0.320142 -0.315611 -0.314303 -0.309891 -0.309851 -0.305338 -0.299870 -0.297098 -0.290078 -0.286643 -0.261899 -0.257060 -0.249617 -0.244822 -0.233693 -0.229101 -0.228734 -0.225863 -0.219699 -0.159949 -0.094417 -0.057794 -0.045437 -0.041067 -0.036546 -0.026522 -0.004155 0.064794 0.072431 0.077974 0.083734 0.086694 0.087877 0.094017 0.094645 0.097527 0.100360 0.105462 0.108504 0.113841 0.117421 0.120942 0.123622 0.126910 0.128368 0.130310 0.134719 0.137811 0.141740 0.144226 0.145619 0.151094 0.153283 0.153920 0.158551 0.160582 0.162311 0.166471 0.172715 0.173030 0.176915 0.180791 0.182967 0.184282 0.187268 0.189813 0.190749 0.194069 0.197472 0.201992 0.206645 0.212696 0.215041 0.220038 0.221917 0.225703 0.231362 0.238403 0.245375 0.251348 0.254832 0.262954 0.270588 0.270851 0.273277 0.275269 0.277399 0.284032 0.288796 0.294882 0.297589 0.298539 0.304775 0.306308 0.309333 0.315025 0.318708 0.321245 0.327245 0.329647 0.331770 0.340636 0.343775 0.348668 0.351603 0.356712 0.360556 0.364132 0.371208 0.372413 0.375905 0.383810 0.385848 0.390275 0.395126 0.397499 0.400252 0.401163 0.408578 0.413087 0.414436 0.419477 0.426483 0.430939 0.434875 0.440697 0.442799 0.454402 0.456100 0.459049 0.463734 0.470989 0.476779 0.483969 0.487552 0.492863 0.505829 0.510488 0.518575 0.520389 0.534941 0.540850 0.546052 0.553897 0.566752 0.570907 0.583001 0.589615 0.599008 0.601155 0.617814 0.618846 0.625304 0.628134 0.639261 0.654733 0.662374 0.672932 0.688706 0.708396 0.715354 0.735691 0.752284 0.762079 0.767868 0.780503 0.791765 0.800376 0.805945 0.826358 0.834600 0.844903 0.863513 0.866205 0.873764 0.880925 0.885226 0.899954 0.905307 0.906701 0.930202 0.938102 0.945367 0.948342 0.952741 0.960956 0.973131 0.974449 0.988098 1.000575 1.002920 1.012250 1.023605 1.033416 1.035953 1.042685 1.061575 1.072019 1.082402 1.089395 1.099757 1.099968 1.108812 1.116516 1.123411 1.127049 1.132853 1.145172 1.155576 1.167797 1.179325 1.188351 1.193414 1.197408 1.201064 1.227133 1.233899 1.247410 1.261138 1.282863 1.289160 1.328049 1.338268 1.350802 1.359265 1.376643 1.404061 1.429787 1.445738 1.488532 1.517353 1.567795 1.589732 1.726290 1.761007 1.815098 22.303060 22.340787 22.386768 22.437816 22.474894 22.504906 22.517184 22.531745 22.548382 22.554656 22.563259 22.607763 22.630361 22.633139 22.647890 22.649892 22.657588 22.660127 22.673143 22.689731 22.700534 22.706107 22.774619 31.487659 31.526755 31.548170 41.542470 41.564033 41.589946</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">29.116871 29.116435 29.116371 22.043880 22.043955 22.049570 15.958436 15.955231 15.955421 15.955819 15.956900 15.957021 15.956411 15.957674 15.955511 15.956504 15.959257 15.959092 15.956315 15.956180 15.955419 15.956317 15.954690 15.954690 15.956549 15.956609 15.956650 15.957086 15.957080 2.261226 2.528813 2.573446 2.352458 2.122254 1.735090 1.484353 1.496843 1.494368 1.509075 1.586662 1.613783 1.393488 1.607464 1.584642 1.656689 1.811551 1.497157 1.678593 1.613734 1.519890 1.386688 1.471597 1.494659 1.363935 1.302116 1.291241 1.404899 1.225550 1.182667 1.220413 1.138000 1.200734 1.226076 1.223911 1.325203 1.284364 1.374797 1.926620 1.601683 1.427782 1.156572 1.622798 1.645191 1.327843 1.416135 1.338690 1.329764 1.428893 1.398451 1.546906 1.325103 1.311233 1.341789 1.245955 1.427250 1.312172 1.026064 1.262342 1.216050 1.354612 1.249373 1.334252 1.174714 1.383339 1.351405 1.305532 1.225522 2.233719 1.995032 2.104543 2.074341 1.437277 1.173576 1.162038 1.356301 2.430982 1.698383 2.175410 2.136917 1.550507 1.372520 1.429183 1.341908 2.272270 1.810362 1.564219 1.480960 1.273823 1.119884 1.315898 1.276268 1.250911 1.379625 1.356855 1.118322 1.349752 1.553061 1.307388 1.259001 1.381354 1.315667 1.168965 1.310261 1.290059 1.315060 1.483488 1.341491 1.161446 1.359996 1.345884 1.402632 1.242688 1.377753 1.432716 1.795002 1.788155 1.183334 1.148895 1.151796 1.383617 1.400213 1.345394 1.276678 1.157350 1.548856 1.406868 1.419319 1.236547 1.369874 1.145716 1.374460 1.157058 1.378269 1.524981 1.470324 1.604010 1.437125 1.580737 1.341090 1.546424 1.333756 1.390748 1.311544 1.674646 1.493449 1.353292 1.459805 1.734010 1.674164 1.587775 1.507600 1.512446 1.545132 1.750619 1.484778 1.788113 1.724565 1.869833 1.677418 1.796724 1.770981 1.768816 1.743580 1.781679 1.806569 1.804085 1.662192 1.975898 2.052923 1.702094 2.123834 2.137723 1.796524 1.984782 1.945226 2.190282 2.345280 2.154786 1.837310 2.507413 2.089600 2.104114 2.348875 2.485323 1.895040 2.171671 2.194888 2.467986 2.215953 2.268282 2.082866 2.298777 2.058614 2.110883 2.576784 2.252753 1.951955 1.807158 2.015483 2.019572 2.252152 2.075327 2.245991 2.132723 2.185029 2.380435 2.111219 2.055256 3.070472 2.437523 2.132895 1.958439 2.064238 2.233919 2.309457 2.222809 2.314809 2.295017 2.479461 2.468887 2.505709 2.407453 2.502251 2.600784 2.551494 2.592643 2.604686 2.711795 2.682799 2.900177 2.641917 2.858717 2.803754 2.755887 2.963398 2.965736 2.949625 2.825132 2.895991 2.852217 2.827073 2.841851 2.937871 2.945541 2.861512 3.024729 2.954086 2.877255 2.866586 2.919603 2.995124 2.920827 2.668391 2.635790 2.775520 2.693743 2.831925 2.625070 2.703574 2.727271 2.737122 2.704159 2.704981 2.678758 2.655839 2.727060 2.714566 2.733981 2.752203 2.690224 2.722795 2.768215 2.780930 2.927460 2.950245 2.862274 2.856088 2.886656 2.902798 2.811512 3.026120 2.920152 2.744735 3.134296 3.205166 3.005258 3.006595 4.042338 3.875688 3.699026 5.158100 5.192552 5.298347 57.406691 57.401074 57.398854 57.393337 57.399092 57.402045 57.401801 57.409835 57.409573 57.406266 57.410995 57.400748 57.403349 57.380590 57.399388 57.387621 57.385870 57.386769 57.393596 57.390315 57.389344 57.403848 57.381523 80.073488 80.072290 80.071653 105.842460 105.841267 105.839085</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.276813187305D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17544.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-24T19:44:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="352">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
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                             dictRef="g:totaloccup"
                             rows="352">1.13248 0.85915 0.97340 0.85936 1.17007 1.14571 1.07827 0.28212 0.31020 0.36649 1.13248 0.85914 0.97429 0.85680 1.10231 1.17768 1.11315 0.24155 0.34065 0.37671 1.13247 0.85918 0.97204 0.85413 1.30812 1.04178 1.04845 0.41307 0.24402 0.34565 1.15918 0.83092 0.82041 0.72928 0.97471 1.01502 1.11309 0.10542 0.10022 0.34952 1.15919 0.83090 0.82436 0.71407 0.96993 1.02153 1.11106 0.07263 0.10880 0.34657 1.15939 0.83082 0.83563 0.74894 0.90385 1.02534 1.09652 0.03769 0.15563 0.24504 1.17424 0.81370 0.72273 0.57991 0.86769 0.90353 0.86750 -0.08039 0.02350 0.01324 1.17446 0.81388 0.78489 0.27349 0.91446 0.82262 0.77166 0.07756 0.06243 0.15194 1.17420 0.81412 0.72372 0.68235 0.95528 0.84442 0.90548 0.22030 0.10261 0.14590 1.17423 0.81403 0.72564 0.68047 0.92929 0.91912 0.84762 0.22711 0.19691 0.08194 1.17446 0.81387 0.78505 0.27515 0.89061 0.82264 0.79768 0.06365 0.06840 0.14604 1.17422 0.81412 0.73116 0.66958 0.77458 0.96557 0.93492 0.06402 0.14923 0.15367 1.17440 0.81435 0.79142 0.13298 0.85833 0.85876 0.80590 0.14981 0.05807 0.13627 1.17425 0.81410 0.73340 0.61952 0.84264 0.92737 0.90061 0.05856 0.14352 0.13468 1.17417 0.81414 0.72536 0.73879 0.85131 0.92846 0.91346 0.12402 0.18069 0.16503 1.17442 0.81403 0.75884 0.43839 0.92135 0.81578 0.86424 0.07133 0.15520 0.05908 1.17442 0.81405 0.76183 0.42308 0.85000 0.93457 0.81533 0.02306 0.05180 0.13337 1.17434 0.81394 0.75785 0.33247 0.86600 0.91289 0.83929 -0.03277 -0.18258 0.01513 1.17426 0.81421 0.73403 0.59927 0.86782 0.85713 0.93984 0.04420 0.11199 0.17585 1.17427 0.81420 0.73414 0.59351 0.91515 0.88769 0.85773 0.14272 0.09540 0.11290 1.17443 0.81419 0.75660 0.58308 0.90858 0.81899 0.89638 0.16572 0.21727 0.25508 1.17442 0.81419 0.75442 0.60239 0.86760 0.92625 0.83426 0.20255 0.20462 0.24235 1.17420 0.81431 0.72514 0.68217 0.88574 0.92303 0.92162 0.15418 0.23180 0.23386 1.17420 0.81431 0.72572 0.68396 0.90796 0.89353 0.92865 0.19713 0.17549 0.23990 1.17435 0.81399 0.75414 0.53976 0.87382 0.91517 0.84899 0.21819 0.06239 0.19657 1.17435 0.81399 0.75348 0.54233 0.85857 0.94118 0.83925 0.12832 0.21296 0.13919 1.17438 0.81410 0.75581 0.51052 0.85487 0.93480 0.83606 0.08303 0.16568 0.11211 1.17438 0.81410 0.75570 0.51022 0.86832 0.91395 0.84370 0.19288 -0.01410 0.18209 1.17438 0.81413 0.75626 0.51802 0.85889 0.91962 0.84583 0.11867 0.05356 0.18089 0.51377 0.25421 0.51206 0.23634 0.51195 0.22754 0.51609 0.24340 0.50926 0.22802 0.51667 0.22000 0.52079 0.23285 0.52050 0.26474 0.51082 0.22891 0.51025 0.22711 0.52078 0.22445 0.52110 0.24165 0.51959 0.28650 0.52543 0.25659 0.52068 0.29679 0.52247 0.24559 0.51853 0.25401 0.51927 0.26616 0.51912 0.26345 0.51775 0.25572 0.51804 0.25944 0.51158 0.25277 0.51448 0.26706 0.51831 0.26282 0.51446 0.26481 0.51124 0.24963 0.51757 0.20707 0.51823 0.21326 0.52066 0.24657 0.52068 0.24683 0.52057 0.24459</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="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O N N N C C C C C C C C C C C C C C C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.177248 -0.174757 -0.218921 -0.197778 -0.159029 -0.038865 0.114361 0.152616 -0.568387 -0.596364 0.162461 -0.431069 0.219722 -0.348640 -0.615432 -0.072649 0.018510 0.503448 -0.318621 -0.327720 -0.590310 -0.623063 -0.746036 -0.740841 -0.397380 -0.403606 -0.241352 -0.241222 -0.240252 0.232017 0.251591 0.260511 0.240518 0.262721 0.263337 0.246362 0.214754 0.260265 0.262634 0.254775 0.237244 0.193914 0.217981 0.182527 0.231938 0.227469 0.214574 0.217425 0.226530 0.222519 0.235649 0.218459 0.218870 0.220726 0.239127 0.275363 0.268514 0.232777 0.232492 0.234844</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.80846511e-01 4.49384119e-01 -7.60848011e-01</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000000972 0.000002469 0.000002930</array>
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                  </atom>
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                        y3="-1.85072456"
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                  <atom elementType="O"
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                        y3="1.50644728"
                        z3="1.7081307"/>
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                        y3="-0.40992284"
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                        y3="1.35239055"
                        z3="0.16674696"/>
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                        z3="-1.9145152"/>
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                        z3="1.09457908"/>
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                        z3="-0.06100967"/>
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                        x3="-2.64670291"
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                        z3="1.42921054"/>
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                        x3="-0.53573118"
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                        z3="1.06160131"/>
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                        y3="3.79519362"
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                        x3="-2.6591081"
                        y3="2.86486357"
                        z3="0.20203268"/>
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                        x3="-4.24028152"
                        y3="1.13295969"
                        z3="-0.50111405"/>
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                        z3="-0.79296399"/>
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                        id="a28"
                        x3="-4.74624543"
                        y3="1.99964908"
                        z3="-1.49610965"/>
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                        id="a29"
                        x3="-4.21036561"
                        y3="3.30025553"
                        z3="-1.6444668"/>
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                        id="a30"
                        x3="-1.69732988"
                        y3="-3.86810696"
                        z3="-0.73234874"/>
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                        id="a31"
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                        y3="-4.07366652"
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                        x3="-1.56485213"
                        y3="-2.01112769"
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                        x3="-0.75021321"
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                        x3="2.22928173"
                        y3="0.71862035"
                        z3="2.02038366"/>
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                        y3="-0.73853431"
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                        z3="-1.02903346"/>
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                        x3="-2.30054173"
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                        x3="-3.40726378"
                        y3="-0.11199936"
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                        id="a45"
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                        id="a46"
                        x3="-2.57204993"
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                        id="a55"
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                        id="a56"
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                        id="a57"
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                        id="a58"
                        x3="-2.75142076"
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                        z3="-0.90090612"/>
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                        id="a59"
                        x3="-5.55863656"
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                        z3="-2.15038171"/>
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                        id="a60"
                        x3="-4.60595673"
                        y3="3.9735613"
                        z3="-2.41345647"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.26439999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H31N3O3/c1-5-14-23(15-6-2)20(27)25(17-16-24(7-3)8-4)22(29)26(21(23)28)18-19-12-10-9-11-13-19/h5-6,9-13H,1-2,7-8,14-18H2,3-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,16,17,19,20,29,27,28,25,26,9,10,14,12,15,18,8,11,13,7,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:60O1O1O1NNNCC3CCC3CC3CCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s7;s2s5s7;s4;s3s4s5;s6s12;s5;s9;s10;s15;s6;s6;s16;s17;s19;s20;s18;s18;s25;s26;s27s28;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019253</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H31N3O3)]</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>
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                        id="a1"
                        x3="1.86747"
                        y3="-2.36996"
                        z3="-0.04529"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89181"
                        y3="-1.85073"
                        z3="0.19101"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.03408"
                        y3="1.50645"
                        z3="1.70813"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.92995"
                        y3="-0.40992"
                        z3="0.78517"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.46836"
                        y3="-0.1767"
                        z3="0.95023"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.23797"
                        y3="1.35239"
                        z3="0.16675"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.53065"
                        y3="-2.0752"
                        z3="-0.40194"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.83992"
                        y3="-1.66353"
                        z3="0.14014"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.69576"
                        y3="-3.62661"
                        z3="-0.33654"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.62543"
                        y3="-1.57094"
                        z3="-1.91452"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.71989"
                        y3="-1.39756"
                        z3="0.29109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28689"
                        y3="0.1280"
                        z3="1.09458"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.18171"
                        y3="0.37778"
                        z3="1.16557"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.81689"
                        y3="1.01272"
                        z3="-0.06101"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6467"
                        y3="0.62427"
                        z3="1.42921"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.53573"
                        y3="-4.19229"
                        z3="1.0616"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.54355"
                        y3="-1.95852"
                        z3="-2.79112"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.19138"
                        y3="1.55839"
                        z3="0.35417"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.16251"
                        y3="0.31751"
                        z3="-0.37299"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.59195"
                        y3="2.74102"
                        z3="-0.22864"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.5450"
                        y3="-4.72569"
                        z3="1.79416"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.24209"
                        y3="-1.07765"
                        z3="-3.55004"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.5178"
                        y3="0.27539"
                        z3="0.35779"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.05353"
                        y3="3.79519"
                        z3="0.75735"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.65911"
                        y3="2.86486"
                        z3="0.20203"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.24028"
                        y3="1.13296"
                        z3="-0.50111"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.1656"
                        y3="3.73053"
                        z3="-0.79296"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.74625"
                        y3="1.99965"
                        z3="-1.49611"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.21037"
                        y3="3.30026"
                        z3="-1.64447"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.69733"
                        y3="-3.86811"
                        z3="-0.73235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.06778"
                        y3="-4.07367"
                        z3="-0.99819"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.56485"
                        y3="-2.01113"
                        z3="-2.30526"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.75021"
                        y3="-0.47125"
                        z3="-1.92837"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.22928"
                        y3="0.71862"
                        z3="2.02038"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.94852"
                        y3="-0.73853"
                        z3="1.24613"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.21526"
                        y3="1.93767"
                        z3="-0.09779"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.66466"
                        y3="0.47689"
                        z3="-1.02903"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.30054"
                        y3="1.19165"
                        z3="2.30663"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.40726"
                        y3="-0.1120"
                        z3="1.73324"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.48246"
                        y3="-4.16542"
                        z3="1.47688"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.81501"
                        y3="-3.02243"
                        z3="-2.81834"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.32783"
                        y3="0.45887"
                        z3="-1.47145"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.66822"
                        y3="-0.66571"
                        z3="-0.26124"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.23713"
                        y3="2.97361"
                        z3="-1.26487"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.69442"
                        y3="2.81237"
                        z3="-0.25323"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.57205"
                        y3="-4.76596"
                        z3="1.41139"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.3715"
                        y3="-5.13006"
                        z3="2.79817"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.00682"
                        y3="-0.00553"
                        z3="-3.55414"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.06383"
                        y3="-1.40541"
                        z3="-4.19595"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.07483"
                        y3="1.22423"
                        z3="0.25429"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.36353"
                        y3="0.0877"
                        z3="1.43465"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.15222"
                        y3="-0.53077"
                        z3="-0.05565"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.95115"
                        y3="3.76553"
                        z3="0.83071"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.34187"
                        y3="4.81264"
                        z3="0.43276"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.46349"
                        y3="3.61441"
                        z3="1.76614"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.84631"
                        y3="3.18995"
                        z3="0.86134"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.64806"
                        y3="0.12225"
                        z3="-0.38585"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.75142"
                        y3="4.73936"
                        z3="-0.90091"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.55864"
                        y3="1.66381"
                        z3="-2.15038"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.60596"
                        y3="3.97356"
                        z3="-2.41346"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <formula concise="C 23 H 31 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">366.26439999999974</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/C23H31N3O3/c1-5-14-23(15-6-2)20(27)25(17-16-24(7-3)8-4)22(29)26(21(23)28)18-19-12-10-9-11-13-19/h5-6,9-13H,1-2,7-8,14-18H2,3-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,16,17,19,20,29,27,28,25,26,9,10,14,12,15,18,8,11,13,7,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:60O1O1O1NNNCC3CCC3CC3CCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s7;s2s5s7;s4;s3s4s5;s6s12;s5;s9;s10;s15;s6;s6;s16;s17;s19;s20;s18;s18;s25;s26;s27s28;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;/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-20534.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=000019253-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">000019253</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000236 0.000062 0.076866 0.022321</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">-2.767233e-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">2869.2116263137</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H31N3O3</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="O"
                                 id="a1"
                                 x3="1.527575"
                                 y3="2.481355"
                                 z3="0.148397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.169165"
                                 y3="1.640175"
                                 z3="-0.308955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.020407"
                                 y3="-1.443292"
                                 z3="-1.830935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.766535"
                                 y3="0.496298"
                                 z3="-0.795362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.600481"
                                 y3="0.102639"
                                 z3="-1.070663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.165316"
                                 y3="-1.053907"
                                 z3="-0.105225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.855471"
                                 y3="2.004916"
                                 z3="0.39162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.561446"
                                 y3="1.712916"
                                 z3="-0.107262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.128639"
                                 y3="3.542321"
                                 z3="0.378651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.973587"
                                 y3="1.433442"
                                 z3="1.878434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.964743"
                                 y3="1.274714"
                                 z3="-0.376566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.169709"
                                 y3="0.067943"
                                 z3="-1.067367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.269897"
                                 y3="-0.351021"
                                 z3="-1.252349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.715655"
                                 y3="-0.824277"
                                 z3="0.074958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.698523"
                                 y3="-0.758527"
                                 z3="-1.629397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.954417"
                                 y3="4.174862"
                                 z3="-0.988799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.129028"
                                 y3="1.865561"
                                 z3="2.817946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.216925"
                                 y3="-1.771939"
                                 z3="-0.614895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.991243"
                                 y3="0.02011"
                                 z3="0.512368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.602015"
                                 y3="-2.429415"
                                 z3="0.251415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.969565"
                                 y3="4.665945"
                                 z3="-1.742514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.85836"
                                 y3="1.005309"
                                 z3="3.571531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.367851"
                                 y3="0.187097"
                                 z3="-0.158209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.17995"
                                 y3="-3.477255"
                                 z3="-0.796085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.598802"
                                 y3="-3.043072"
                                 z3="-0.490419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.326612"
                                 y3="-1.456587"
                                 z3="0.210834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.08088"
                                 y3="-3.982291"
                                 z3="0.448402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.808093"
                                 y3="-2.396793"
                                 z3="1.149638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.186651"
                                 y3="-3.661667"
                                 z3="1.270718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.159809"
                                 y3="3.69657"
                                 z3="0.740631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.425868"
                                 y3="4.01416"
                                 z3="1.08866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.956857"
                                 y3="1.790292"
                                 z3="2.24558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.019674"
                                 y3="0.328077"
                                 z3="1.844928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.191233"
                                 y3="-0.486672"
                                 z3="-2.016687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.772998"
                                 y3="0.984191"
                                 z3="-1.157507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.180893"
                                 y3="-1.789828"
                                 z3="0.050826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.487257"
                                 y3="-0.340711"
                                 z3="1.055445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.278163"
                                 y3="-1.263681"
                                 z3="-2.512425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.497287"
                                 y3="-0.065456"
                                 z3="-1.936987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.078698"
                                 y3="4.236499"
                                 z3="-1.361303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.322246"
                                 y3="2.943854"
                                 z3="2.897295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.122703"
                                 y3="-0.154401"
                                 z3="1.610627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.432549"
                                 y3="0.970057"
                                 z3="0.417456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.224089"
                                 y3="-2.728733"
                                 z3="1.262028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.704929"
                                 y3="-2.42431"
                                 z3="0.319927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.011192"
                                 y3="4.618384"
                                 z3="-1.402331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.785941"
                                 y3="5.122444"
                                 z3="-2.722078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.700563"
                                 y3="-0.079912"
                                 z3="3.524667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.628307"
                                 y3="1.36297"
                                 z3="4.263723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.986933"
                                 y3="-0.723841"
                                 z3="-0.067567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.24322"
                                 y3="0.407664"
                                 z3="-1.232668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.926014"
                                 y3="1.018019"
                                 z3="0.31225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.082046"
                                 y3="-3.521894"
                                 z3="-0.914881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.527416"
                                 y3="-4.484499"
                                 z3="-0.498716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.615458"
                                 y3="-3.226847"
                                 z3="-1.778951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.739364"
                                 y3="-3.283015"
                                 z3="-1.126657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.800908"
                                 y3="-0.473037"
                                 z3="0.117131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.600051"
                                 y3="-4.963219"
                                 z3="0.535136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.667699"
                                 y3="-2.145894"
                                 z3="1.781276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.563057"
                                 y3="-4.392098"
                                 z3="1.995953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a52" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">366.26439999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31N3O3/c1-5-14-23(15-6-2)20(27)25(17-16-24(7-3)8-4)22(29)26(21(23)28)18-19-12-10-9-11-13-19/h5-6,9-13H,1-2,7-8,14-18H2,3-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,16,17,19,20,29,27,28,25,26,9,10,14,12,15,18,8,11,13,7,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,27.1,28.1,29.1/rA:60O1O1O1NNNCC3CCC3CC3CCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4s7;s7;s7;s2s5s7;s4;s3s4s5;s6s12;s5;s9;s10;s15;s6;s6;s16;s17;s19;s20;s18;s18;s25;s26;s27s28;s9;s9;s10;s10;s12;s12;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1870801 0.1194086 0.0894941</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= 27966 NPrTT= 141417 LenC2= 23428 LenP2D= 69793.</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= 352 RedAO= T EigKep= 1.04D-03 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 337 337 337 337 337 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.57459936457</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.72346505146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148865686891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.96560367669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242138625226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.67087735528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.294726321411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.19227139423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.521394038954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26509597456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072824580331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26946822237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004372247809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26979814571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000329923332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26986097648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062830775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26990859926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047622778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26993255451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023955255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26991543017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017124342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26993583356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020403386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26993674419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000910630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26993674816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26993674898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26993674906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.26993674907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1283.26993675</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.276813358908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.726136607789e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.296841685818e+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=      395194 IEndB=      395194 NGot=   939524096 MDV=   939269799</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939269799 LenY=   939145454</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523140 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 980000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 4.50D+02 7.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 2.61D+02 4.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 4.61D-01 4.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 2.68D-04 1.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 3.38D-08 1.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 3.23D-12 1.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 2.60D-15 3.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 844 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 272.84 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">299.312 -13.602 289.671 -0.628 -12.687 229.536</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">515.563 -55.854 531.281 -10.126 -4.990 415.494</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">PT13065.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-24T20:39:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.76971 -18.76863 -18.76708 -14.07356 -14.07203 -13.98581 -10.06129 -10.03203 -10.03014 -9.95915 -9.94761 -9.93513 -9.92974 -9.92181 -9.92047 -9.91829 -9.91702 -9.91558 -9.91060 -9.91055 -9.90946 -9.90941 -9.90717 -9.90658 -9.90603 -9.90360 -9.89320 -9.87960 -9.87908 -1.00770 -0.98006 -0.97730 -0.89291 -0.86974 -0.83376 -0.78241 -0.77564 -0.72100 -0.71430 -0.69570 -0.68908 -0.68364 -0.67667 -0.64997 -0.63926 -0.63380 -0.62396 -0.59929 -0.58261 -0.56349 -0.55697 -0.54768 -0.53576 -0.52537 -0.50749 -0.50546 -0.49763 -0.47298 -0.46733 -0.44628 -0.43989 -0.43475 -0.42980 -0.41982 -0.41764 -0.41658 -0.40954 -0.40323 -0.40036 -0.39981 -0.39293 -0.39132 -0.38697 -0.38213 -0.37976 -0.37355 -0.37016 -0.36313 -0.35912 -0.35696 -0.35345 -0.34592 -0.34414 -0.33419 -0.33237 -0.32892 -0.32520 -0.32014 -0.31561 -0.31430 -0.30989 -0.30985 -0.30534 -0.29987 -0.29710 -0.29008 -0.28664 -0.26189 -0.25706 -0.24961 -0.24482 -0.23369 -0.22910 -0.22874 -0.22586 -0.21970 -0.15994</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.09442 -0.05780 -0.04543 -0.04106 -0.03655 -0.02653 -0.00416 0.06480 0.07244 0.07797 0.08372 0.08669 0.08787 0.09402 0.09464 0.09752 0.10036 0.10547 0.10849 0.11385 0.11741 0.12094 0.12362 0.12692 0.12837 0.13031 0.13473 0.13781 0.14174 0.14424 0.14562 0.15110 0.15329 0.15393 0.15856 0.16060 0.16231 0.16646 0.17272 0.17303 0.17691 0.18079 0.18297 0.18429 0.18727 0.18981 0.19075 0.19407 0.19749 0.20201 0.20665 0.21270 0.21503 0.22002 0.22191 0.22571 0.23136 0.23837 0.24538 0.25135 0.25485 0.26293 0.27059 0.27085 0.27327 0.27527 0.27741 0.28403 0.28877 0.29489 0.29759 0.29852 0.30477 0.30633 0.30934 0.31502 0.31873 0.32126 0.32723 0.32965 0.33178 0.34066 0.34378 0.34868 0.35161 0.35672 0.36056 0.36415 0.37125 0.37241 0.37589 0.38381 0.38587 0.39027 0.39515 0.39746 0.40026 0.40120 0.40856 0.41309 0.41443 0.41950 0.42651 0.43096 0.43490 0.44069 0.44281 0.45439 0.45610 0.45907 0.46373 0.47100 0.47679 0.48399 0.48757 0.49287 0.50584 0.51048 0.51859 0.52039 0.53495 0.54086 0.54604 0.55386 0.56670 0.57091 0.58299 0.58962 0.59900 0.60117 0.61780 0.61886 0.62531 0.62812 0.63924 0.65479 0.66239 0.67293 0.68872 0.70839 0.71532 0.73568 0.75229 0.76207 0.76786 0.78052 0.79175 0.80037 0.80594 0.82634 0.83459 0.84492 0.86348 0.86621 0.87376 0.88092 0.88524 0.89996 0.90530 0.90670 0.93020 0.93809 0.94536 0.94834 0.95275 0.96096 0.97314 0.97445 0.98808 1.00057 1.00292 1.01226 1.02362 1.03340 1.03596 1.04270 1.06158 1.07202 1.08240 1.08939 1.09976 1.09995 1.10881 1.11651 1.12340 1.12703 1.13286 1.14516 1.15559 1.16782 1.17932 1.18833 1.19341 1.19740 1.20107 1.22714 1.23389 1.24742 1.26114 1.28286 1.28915 1.32805 1.33826 1.35080 1.35926 1.37664 1.40405 1.42979 1.44575 1.48853 1.51737 1.56781 1.58975 1.72634 1.76099 1.81508 22.30306 22.34079 22.38677 22.43781 22.47489 22.50491 22.51718 22.53175 22.54838 22.55466 22.56326 22.60777 22.63036 22.63314 22.64789 22.64989 22.65759 22.66013 22.67315 22.68973 22.70053 22.70610 22.77462 31.48766 31.52676 31.54818 41.54248 41.56404 41.58995</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O N N N C C C C C C C C C C C C C C C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.220178 -0.228547 -0.249217 -0.193379 -0.182078 -0.101275 0.057670 0.178951 -0.521222 -0.516890 0.187234 -0.372169 0.234477 -0.375566 -0.570136 -0.045934 0.004696 0.486886 -0.330653 -0.329311 -0.586077 -0.604736 -0.675338 -0.672975 -0.383280 -0.386494 -0.234644 -0.234610 -0.235723 0.233924 0.232485 0.249783 0.230773 0.259006 0.249797 0.232566 0.226973 0.255060 0.254051 0.244277 0.230046 0.188902 0.227741 0.188115 0.205531 0.227858 0.215224 0.216539 0.222876 0.206318 0.226797 0.208827 0.220012 0.204632 0.227580 0.268828 0.262584 0.226775 0.227191 0.229449</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.220178 -0.228547 -0.249217 -0.193379 -0.182078 -0.101275 0.057670 0.178951 -0.054812 -0.036334 0.187234 0.136634 0.234477 0.083973 -0.061026 0.198343 0.234741 0.486886 0.085989 0.064335 -0.142996 -0.165320 -0.033397 -0.020751 -0.114452 -0.123910 -0.007869 -0.007419 -0.006274</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.82469449e-01 -4.66221055e-01 7.50067976e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99312147e+02 -1.36022134e+01 2.89671490e+02 -6.27862269e-01 -1.26867945e+01 2.29536179e+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">-6.0882 -4.0921 -0.0011 -0.0008 -0.0007 1.8461 13.2343 17.2252 22.8291</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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</module>
