<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002419</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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="2.4424"
                        y3="2.1359"
                        z3="-0.3477"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3169"
                        y3="-2.4224"
                        z3="0.1462"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.8312"
                        y3="2.0608"
                        z3="0.2819"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.8664"
                        y3="-0.1348"
                        z3="0.0067"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.7900"
                        y3="-0.8918"
                        z3="-0.2418"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.6083"
                        y3="-0.4598"
                        z3="-0.0682"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.6170"
                        y3="0.3831"
                        z3="-0.2082"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.0416"
                        y3="0.5984"
                        z3="-0.7460"/>
                  <atom elementType="C" id="a9" x3="5.8320" y3="0.6079" z3="1.2985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.9591"
                        y3="-0.0445"
                        z3="0.2903"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.1858"
                        y3="-0.0277"
                        z3="1.6076"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.6405"
                        y3="1.3743"
                        z3="-0.8276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.1146"
                        y3="-1.0251"
                        z3="-0.5343"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2206"
                        y3="1.1792"
                        z3="-0.3486"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6942"
                        y3="-1.2693"
                        z3="-0.0756"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4957"
                        y3="-0.3545"
                        z3="0.4564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5714"
                        y3="-0.6467"
                        z3="-0.7165"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3183"
                        y3="0.2950"
                        z3="0.4422"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.6679"
                        y3="-1.2553"
                        z3="-1.3606"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7214"
                        y3="0.0318"
                        z3="0.9937"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.0835"
                        y3="-1.5694"
                        z3="-0.8699"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9893"
                        y3="-0.3285"
                        z3="0.1152"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.5960"
                        y3="0.9326"
                        z3="0.2897"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.8196"
                        y3="-1.4678"
                        z3="0.1302"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.9743"
                        y3="1.0487"
                        z3="0.4711"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.1978"
                        y3="-1.3515"
                        z3="0.3118"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.7751"
                        y3="-0.0934"
                        z3="0.4822"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.6254"
                        y3="2.6947"
                        z3="-0.9786"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.2704"
                        y3="1.6702"
                        z3="-0.8092"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.1944"
                        y3="0.1724"
                        z3="-1.7432"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.0411"
                        y3="0.1855"
                        z3="1.9261"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.8843"
                        y3="1.6817"
                        z3="1.5206"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.9085"
                        y3="0.4948"
                        z3="0.3694"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.1936"
                        y3="-1.0773"
                        z3="0.0078"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.0550"
                        y3="-1.0511"
                        z3="1.9773"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.7178"
                        y3="0.5329"
                        z3="2.3830"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6326"
                        y3="1.2802"
                        z3="-1.9207"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.9371"
                        y3="2.4036"
                        z3="-0.5913"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7486"
                        y3="-1.7904"
                        z3="-0.0720"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.1352"
                        y3="-1.1994"
                        z3="-1.6177"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.4772"
                        y3="-1.1875"
                        z3="1.1701"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.2092"
                        y3="0.5449"
                        z3="1.0066"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.5979"
                        y3="0.1802"
                        z3="-1.4386"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.9407"
                        y3="-1.5354"
                        z3="-1.2441"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.7230"
                        y3="0.5728"
                        z3="1.3152"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.3432"
                        y3="1.1597"
                        z3="-0.2346"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.7085"
                        y3="-0.4443"
                        z3="-2.1005"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.2783"
                        y3="-2.1440"
                        z3="-1.8718"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.6722"
                        y3="-0.7237"
                        z3="1.7895"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.0845"
                        y3="0.9514"
                        z3="1.4623"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.7164"
                        y3="-1.7459"
                        z3="-1.7486"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.0694"
                        y3="-2.4889"
                        z3="-0.2708"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.4064"
                        y3="-2.4667"
                        z3="0.0144"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.4312"
                        y3="2.0255"
                        z3="0.6055"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.8213"
                        y3="-2.2407"
                        z3="0.3236"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.8479"
                        y3="-0.0030"
                        z3="0.6246"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.5787"
                        y3="3.0303"
                        z3="-1.3988"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.1252"
                        y3="2.0161"
                        z3="-1.6768"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.9855"
                        y3="3.5674"
                        z3="-0.8221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
               </bondArray>
               <formula concise="C 22 H 31 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25369999999975</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/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,10,11,24,25,8,9,18,19,17,20,21,16,12,13,22,23,14,15,7,5,6,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(16,17)(20,21)(26,27)/CRV:2.3,3.3,6.3,7.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:59O1O1ONNNCCCCCCCC3C3CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s7;s1s4s12;s2s4s13;s4;s5s16;s5;s5;s6s18;s6s19;s6;s3s22;s22;s23;s24;s25s26;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s28;s28;/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-22459.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=000002419.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=4GB</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">000002419</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">14 15 23 28 14 15 16 17 18 19 20 21 22 8 9 12 13 10 29 30 11 31 32 11 33 34 35 36 14 37 38 15 39 40 17 41 42 43 44 20 45 46 21 47 48 49 50 51 52 23 24 25 26 53 27 54 27 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.2332 1.2334 1.363 1.4258 1.4065 1.4068 1.4592 1.4625 1.4681 1.4678 1.4683 1.4661 1.3993 1.5379 1.5385 1.5231 1.5303 1.5261 1.0978 1.0951 1.5272 1.0945 1.0978 1.5276 1.0947 1.0961 1.096 1.0948 1.5112 1.0972 1.0969 1.5125 1.0961 1.0975 1.5216 1.0971 1.0926 1.0981 1.0975 1.5304 1.0926 1.0984 1.5308 1.0986 1.0968 1.0984 1.0941 1.0972 1.0975 1.4103 1.4098 1.395 1.395 1.0872 1.3949 1.0867 1.3947 1.0861 1.086 1.0945 1.0946 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">23 14 14 15 17 17 18 20 20 21 8 8 8 9 9 12 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 7 7 7 14 14 37 7 7 7 15 15 39 1 1 4 2 2 4 4 4 4 17 17 41 5 5 5 16 16 43 5 5 5 20 20 45 5 5 5 21 21 47 6 6 6 18 18 49 6 6 6 19 19 51 6 6 23 3 3 22 22 22 26 23 23 27 24 24 27 25 25 26 3 3 3 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">28 15 16 16 18 19 19 21 22 22 9 12 13 12 13 13 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 4 12 12 4 13 13 17 41 42 41 42 42 16 43 44 43 44 44 20 45 46 45 46 46 21 47 48 47 48 48 18 49 50 49 50 50 19 51 52 51 52 52 23 24 24 22 25 25 26 53 53 27 54 54 27 55 55 26 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">117.0028 126.1875 117.0686 116.7014 110.5313 110.5396 109.8816 115.6367 118.0297 119.7339 101.1027 111.1366 111.0038 113.1282 112.8946 107.5611 105.0983 110.4806 113.1559 108.9709 111.7513 107.3554 105.1465 113.8417 110.3482 111.3405 108.9001 107.2132 106.0568 111.2795 110.5204 111.795 109.9323 107.293 106.1879 110.5553 111.1621 109.9401 111.7405 107.2918 112.9231 110.7306 110.4693 107.3351 107.8739 107.2801 113.0957 111.2684 110.5078 107.612 106.9394 107.1341 124.4469 119.5372 115.9319 124.2931 119.5233 116.1128 111.2201 109.3077 106.1153 110.206 112.7653 107.0385 110.3309 111.2293 109.4852 110.3409 108.7625 106.5893 111.0251 112.4417 110.9454 104.7931 109.6738 107.7306 111.0735 110.6493 110.0883 109.463 108.158 107.3011 110.5332 108.7079 112.9978 109.7739 108.3036 106.4197 110.5496 110.6836 109.888 108.0421 109.5722 108.047 121.6477 120.451 117.9013 119.8722 119.0936 121.0341 121.0555 121.1665 117.7728 120.0063 120.4168 119.5768 120.0044 120.0224 119.9729 119.9984 120.0003 120.0013 110.487 110.7459 108.2264 110.0727 108.6595 108.5823</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="179">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="179">28 28 23 23 23 15 15 16 16 14 14 16 16 14 14 14 15 15 15 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 21 21 21 22 22 22 20 20 20 22 22 22 20 20 21 21 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 8 8 8 9 9 9 12 12 12 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 7 7 37 37 38 38 7 7 39 39 40 40 4 4 4 41 41 41 42 42 42 5 5 5 45 45 45 46 46 46 5 5 5 47 47 47 48 48 48 6 6 24 24 6 6 23 23 3 3 22 22 22 22 53 53 23 23 54 54 24 24 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="179">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="179">23 23 28 28 28 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="179">22 25 57 58 59 1 12 1 12 2 13 2 13 17 41 42 17 41 42 16 43 44 16 43 44 20 45 46 20 45 46 21 47 48 21 47 48 18 49 50 18 49 50 19 51 52 19 51 52 23 24 23 24 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 1 4 1 4 1 4 2 4 2 4 2 4 5 43 44 5 43 44 5 43 44 6 49 50 6 49 50 6 49 50 6 51 52 6 51 52 6 51 52 3 25 3 25 26 53 26 53 27 54 27 54 27 55 27 55 26 56 26 56 25 56 25 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="179">89.9949 -89.9846 62.0161 -60.2135 -179.1273 174.9485 -1.6921 -2.5906 -179.2313 -174.073 2.8434 3.4741 -179.6094 88.1321 -149.9549 -34.8422 -89.6448 32.2682 147.3808 61.6033 -61.1908 -178.7299 -176.5186 60.6873 -56.8517 -177.6882 -60.6422 60.0816 60.047 177.093 -62.1832 177.7225 -60.4872 57.9516 -60.0177 61.7726 -179.7886 49.6314 -70.9157 171.1841 -158.8798 80.5731 -37.3272 -49.5838 -169.2587 71.4847 159.4436 39.7687 -79.4879 60.0109 -119.9975 -149.6978 30.2938 38.8688 -78.5309 161.0668 159.2016 41.8018 -78.6005 -81.1325 161.4677 41.0654 -38.3873 -160.5147 78.8903 -157.2952 80.5773 -40.0177 80.2574 -41.87 -162.465 178.7736 58.3786 -60.3256 -68.2951 171.3099 52.6056 57.0773 -63.3177 177.978 -177.6484 61.0886 -57.8012 69.6424 -51.6206 -170.5105 -55.8694 -177.1324 63.9778 -24.9836 -146.7681 94.1279 93.438 -28.3464 -147.4504 -148.0875 90.1281 -28.9759 23.7889 -95.4282 145.5222 147.5233 28.3062 -90.7435 -94.4694 146.3135 27.2639 0.7227 120.3423 -120.6403 122.1767 -118.2037 0.8137 -118.7748 0.8448 119.8621 153.4992 -29.6847 -84.1831 92.633 31.1335 -152.0505 -155.6381 27.2894 -32.3321 150.5955 82.4902 -94.5823 178.7899 -57.8978 58.6869 57.4003 -179.2874 -62.7027 -62.1416 61.1708 177.7555 -53.815 66.0935 -178.1013 -175.4493 -55.5408 60.2644 69.1511 -170.9403 -55.1352 53.7745 175.0278 -67.4813 -68.7053 52.548 170.0389 174.6888 -64.0578 53.433 -0.0016 179.9775 -179.9934 -0.0143 -179.9869 0.8601 0.005 -179.148 179.9944 -0.0732 0.0151 179.9475 0.0035 -179.8093 179.1845 -0.6284 -0.0062 179.9274 -179.9392 -0.0056 -0.003 -179.9366 179.8099 -0.1237</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="179">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 26565 NPrTT= 134067 LenC2= 19782 LenP2D= 59795.</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= 342 RedAO= T EigKep= 5.68D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00299 0.00398 0.00429 0.00500 0.00627 0.00689 0.00738 0.00760 0.00918 0.01078 0.01171 0.01334 0.01479 0.01507 0.01678 0.01799 0.02007 0.02023 0.02053 0.02112 0.02152 0.02157 0.02159 0.02169 0.02255 0.02352 0.02406 0.02592 0.02830 0.02893 0.03307 0.03695 0.03983 0.04146 0.04173 0.04398 0.04553 0.04596 0.04740 0.04891 0.04913 0.04935 0.04993 0.05117 0.05388 0.05450 0.05485 0.05546 0.05583 0.05628 0.05703 0.05755 0.05879 0.06144 0.06211 0.07145 0.07203 0.07270 0.07290 0.07814 0.08526 0.08642 0.08939 0.08989 0.09030 0.09050 0.09101 0.09137 0.09215 0.09411 0.09688 0.09762 0.09829 0.10011 0.10276 0.10746 0.11353 0.11902 0.12305 0.12581 0.12612 0.13127 0.15037 0.15474 0.15995 0.16000 0.16002 0.16013 0.16041 0.16109 0.16553 0.17137 0.18152 0.19507 0.19613 0.20679 0.20835 0.21560 0.21853 0.22178 0.22631 0.23643 0.24529 0.24912 0.24925 0.25213 0.26179 0.26805 0.26954 0.27367 0.28120 0.28238 0.28455 0.29138 0.29334 0.29494 0.29784 0.30286 0.30513 0.31622 0.32841 0.33628 0.33842 0.33856 0.33897 0.33924 0.33934 0.33942 0.33956 0.33974 0.33991 0.34009 0.34027 0.34037 0.34052 0.34109 0.34130 0.34139 0.34218 0.34234 0.34268 0.34269 0.34299 0.34310 0.34325 0.34411 0.34500 0.34549 0.34786 0.35166 0.35200 0.35271 0.35306 0.35673 0.36251 0.37160 0.38188 0.39116 0.40553 0.41528 0.42624 0.43987 0.44144 0.45625 0.46307 0.46980 0.48396 0.48849 0.54093 0.89460 0.90474</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.80070252D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00145547 0.00000105 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000032 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="359">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="359">2.38520 2.38471 2.68983 2.79555 2.68869 2.68807 2.81451 2.79358 2.80572 2.79842 2.81956 2.79398 2.69081 2.93858 2.94700 2.91535 2.92810 2.94096 2.09402 2.09037 2.94241 2.08890 2.09295 2.96358 2.08636 2.08834 2.08818 2.08632 2.87893 2.09851 2.08640 2.88051 2.08471 2.09773 2.92564 2.07932 2.07968 2.11164 2.08798 2.90007 2.08672 2.11694 2.90938 2.11725 2.08923 2.10420 2.08101 2.08776 2.10809 2.71447 2.69332 2.66007 2.66795 2.06776 2.67139 2.06967 2.66849 2.07097 2.06915 2.09186 2.08964 2.08082 1.98952 2.17057 2.05297 2.05905 1.97221 1.98741 1.92051 1.95353 2.05013 2.06271 1.77367 1.96029 1.93804 1.97946 1.94293 1.87045 1.84105 1.89702 1.96402 1.92195 1.96849 1.87084 1.83667 1.97493 1.89588 1.96421 1.92303 1.86874 1.84437 1.94184 1.93325 1.95423 1.92896 1.86262 1.84743 1.93263 1.93985 1.92996 1.95415 1.86126 1.99291 1.91650 1.95084 1.87454 1.86296 1.85965 1.99008 1.96059 1.91309 1.86056 1.87410 1.85877 2.10033 2.13636 2.04641 2.09933 2.13641 2.04727 1.94996 1.88930 1.87125 1.91193 1.92202 1.91872 1.92386 1.95363 1.90271 1.90604 1.89708 1.87922 1.92924 1.91191 1.93370 1.90724 1.90706 1.87370 1.93058 1.94985 1.89998 1.89457 1.90101 1.88680 1.92875 1.91511 1.89913 1.90057 1.92270 1.89732 1.92524 1.90428 1.94579 1.90022 1.89592 1.89159 2.11074 2.13106 2.04113 2.12725 2.04126 2.11440 2.12283 2.08522 2.07461 2.10842 2.05363 2.12093 2.10229 2.08292 2.09778 2.07588 2.09915 2.10809 1.92050 1.93375 1.84325 1.91727 1.91844 1.92954 1.21229 -1.95449 1.09840 -1.02529 -3.11514 3.09267 -0.03564 -0.01094 -3.13925 -3.08562 0.03639 0.01787 3.13987 1.58242 -2.59410 -0.52493 -1.52367 0.58299 2.65217 1.44866 -0.67648 -2.75356 -2.62663 1.53142 -0.54567 -3.01532 -0.91272 1.15119 1.02483 3.12743 -1.09184 3.01888 -1.15166 0.93073 -1.02962 1.08302 -3.11777 0.96259 -1.13348 3.07581 -2.85022 1.33690 -0.73700 -0.96443 -3.05105 1.14353 2.85368 0.76706 -1.32154 0.94889 -2.21756 -2.90629 0.21044 0.67225 -1.38844 2.82542 2.79339 0.73271 -1.33662 -1.39564 2.82686 0.75753 -0.67118 -2.82264 1.38788 -2.77896 1.35277 -0.71989 1.39319 -0.75826 -2.83093 3.07456 0.96830 -1.09168 -1.20979 2.96713 0.90716 0.94158 -1.16468 3.05853 -3.08584 1.07817 -0.98456 1.23470 -0.88446 -2.94720 -0.93904 -3.05820 1.16224 -0.42122 -2.54603 1.66834 1.62266 -0.50215 -2.57096 -2.57155 1.58682 -0.48199 0.42061 -1.67163 2.54611 2.57890 0.48666 -1.57879 -1.62004 2.57090 0.50545 -0.00073 2.09326 -2.11702 2.11607 -2.07312 -0.00021 -2.09311 0.00089 2.07379 2.66958 -0.48559 -1.48414 1.64387 0.50472 -2.65045 -2.68059 0.48103 -0.50690 2.65472 1.47961 -1.64194 -2.93124 -0.77812 1.26757 1.25853 -2.87154 -0.82585 -0.85375 1.29937 -2.93813 -0.98422 1.12055 -3.08338 -3.08960 -0.98484 1.09442 1.14816 -3.03026 -0.95100 0.99679 3.08586 -1.14074 -1.14833 0.94075 2.99733 3.08432 -1.10979 0.94679 0.00611 -3.10925 -3.11185 0.05597 3.13633 0.02982 -0.02919 -3.13570 3.12665 0.00582 -0.03994 3.12242 -0.01420 -3.13427 3.09253 -0.02755 -0.00507 -3.13435 3.11494 -0.01433 0.03185 -3.12212 -3.13144 -0.00223</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000057 0.000010 0.007111 0.001455</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">-1.837788e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">14 15 23 28 14 15 16 17 18 19 20 21 22 8 9 12 13 10 29 30 11 31 32 11 33 34 35 36 14 37 38 15 39 40 17 41 42 43 44 20 45 46 21 47 48 49 50 51 52 23 24 25 26 53 27 54 27 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.2622 1.2619 1.4234 1.4793 1.4228 1.4225 1.4894 1.4783 1.4847 1.4809 1.492 1.4785 1.4239 1.555 1.5595 1.5427 1.5495 1.5563 1.1081 1.1062 1.5571 1.1054 1.1075 1.5683 1.1041 1.1051 1.105 1.104 1.5235 1.1105 1.1041 1.5243 1.1032 1.1101 1.5482 1.1003 1.1005 1.1174 1.1049 1.5347 1.1042 1.1202 1.5396 1.1204 1.1056 1.1135 1.1012 1.1048 1.1156 1.4364 1.4252 1.4076 1.4118 1.0942 1.4136 1.0952 1.4121 1.0959 1.0949 1.107 1.1058 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">23 14 14 15 17 17 18 20 20 21 8 8 8 9 9 12 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 7 7 7 14 14 37 7 7 7 15 15 39 1 1 4 2 2 4 4 4 4 17 17 41 5 5 5 16 16 43 5 5 5 20 20 45 5 5 5 21 21 47 6 6 6 18 18 49 6 6 6 19 19 51 6 6 23 3 3 22 22 22 26 23 23 27 24 24 27 25 25 26 3 3 3 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">28 15 16 16 18 19 19 21 22 22 9 12 13 12 13 13 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 4 12 12 4 13 13 17 41 42 41 42 42 16 43 44 43 44 44 20 45 46 45 46 46 21 47 48 47 48 48 18 49 50 49 50 50 19 51 52 51 52 52 23 24 24 22 25 25 26 53 53 27 54 54 27 55 55 26 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">113.9909 124.3644 117.6263 117.975 112.9991 113.8703 110.0374 111.9289 117.4637 118.1844 101.6237 112.3165 111.0414 113.4147 111.3216 107.1691 105.4844 108.6913 112.5303 110.1195 112.786 107.191 105.2333 113.1553 108.6257 112.5409 110.1812 107.071 105.6746 111.2594 110.7668 111.9691 110.5215 106.72 105.8498 110.7316 111.1451 110.5783 111.9643 106.6423 114.1855 109.8072 111.7751 107.4031 106.7397 106.5499 114.0229 112.3338 109.6122 106.6023 107.378 106.4997 120.3402 122.4044 117.2508 120.2825 122.4074 117.3001 111.7246 108.2489 107.2147 109.5457 110.1235 109.9347 110.229 111.9349 109.017 109.2079 108.6945 107.6715 110.5374 109.5444 110.7929 109.2771 109.2667 107.3551 110.6143 111.7185 108.8609 108.5511 108.9198 108.1055 110.5093 109.7276 108.8121 108.8949 110.1628 108.7085 110.3081 109.1071 111.4854 108.8745 108.6283 108.3801 120.9367 122.1009 116.9479 121.8822 116.9555 121.1462 121.6293 119.4744 118.8664 120.8038 117.6645 121.5206 120.4521 119.3422 120.1941 118.939 120.2725 120.7846 110.0365 110.7958 105.6106 109.8517 109.9183 110.5542</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">28 28 23 23 23 15 15 16 16 14 14 16 16 14 14 14 15 15 15 18 18 18 19 19 19 17 17 17 19 19 19 17 17 17 18 18 18 21 21 21 22 22 22 20 20 20 22 22 22 20 20 21 21 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 8 8 8 9 9 9 12 12 12 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 7 7 37 37 38 38 7 7 39 39 40 40 4 4 4 41 41 41 42 42 42 5 5 5 45 45 45 46 46 46 5 5 5 47 47 47 48 48 48 6 6 24 24 6 6 23 23 3 3 22 22 22 22 53 53 23 23 54 54 24 24 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">23 23 28 28 28 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">22 25 57 58 59 1 12 1 12 2 13 2 13 17 41 42 17 41 42 16 43 44 16 43 44 20 45 46 20 45 46 21 47 48 21 47 48 18 49 50 18 49 50 19 51 52 19 51 52 23 24 23 24 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 1 4 1 4 1 4 2 4 2 4 2 4 5 43 44 5 43 44 5 43 44 6 49 50 6 49 50 6 49 50 6 51 52 6 51 52 6 51 52 3 25 3 25 26 53 26 53 27 54 27 54 27 55 27 55 26 56 26 56 25 56 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">69.4593 -111.9839 62.9337 -58.745 -178.4845 177.1969 -2.042 -0.6268 -179.8657 -176.793 2.0848 1.0237 179.9015 90.6658 -148.631 -30.076 -87.3001 33.403 151.9581 83.0023 -38.7592 -157.7675 -150.4946 87.744 -31.2643 -172.7653 -52.2953 65.9586 58.7183 179.1883 -62.5579 172.969 -65.9854 53.3268 -58.9931 62.0525 -178.6353 55.1524 -64.9434 176.2312 -163.3057 76.5986 -42.2269 -55.258 -174.8123 65.5193 163.5039 43.9496 -75.7189 54.3676 -127.057 -166.5182 12.0572 38.5171 -79.5517 161.8845 160.0497 41.981 -76.5829 -79.964 161.9673 43.4034 -38.456 -161.7254 79.5196 -159.2225 77.5081 -41.2469 79.824 -43.4453 -162.2003 176.1592 55.4792 -62.5484 -69.3158 170.0042 51.9766 53.9487 -66.7313 175.2411 -176.8059 61.7749 -56.4113 70.7432 -50.6761 -168.8622 -53.8029 -175.2222 66.5917 -24.1342 -145.8769 95.5887 92.9717 -28.771 -147.3054 -147.3389 90.9184 -27.6161 24.0992 -95.7775 145.8812 147.7603 27.8836 -90.4578 -92.8215 147.3018 28.9604 -0.0419 119.9352 -121.2962 121.2421 -118.7808 -0.0122 -119.9262 0.0509 118.8195 152.9559 -27.8221 -85.0352 94.1868 28.9185 -151.8595 -153.5867 27.5612 -29.0435 152.1044 84.7757 -94.0765 -167.9475 -44.5832 72.6263 72.1084 -164.5273 -47.3179 -48.916 74.4483 -168.3423 -56.3916 64.2025 -176.6647 -177.0212 -56.427 62.7058 65.7845 -173.6213 -54.4885 57.1119 176.807 -65.3595 -65.7942 53.9009 171.7344 176.7187 -63.5862 54.2473 0.3501 -178.1468 -178.2961 3.207 179.6986 1.7083 -1.6722 -179.6625 179.1438 0.3336 -2.2882 178.9017 -0.8135 -179.5805 177.1887 -1.5784 -0.2906 -179.5849 178.4732 -0.8211 1.825 -178.8845 -179.4185</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.4424"
                                 y3="2.1359"
                                 z3="-0.3477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.3169"
                                 y3="-2.4224"
                                 z3="0.1462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.8312"
                                 y3="2.0608"
                                 z3="0.2819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.8664"
                                 y3="-0.1348"
                                 z3="0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.7900"
                                 y3="-0.8918"
                                 z3="-0.2418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.6083"
                                 y3="-0.4598"
                                 z3="-0.0682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.6170"
                                 y3="0.3831"
                                 z3="-0.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.0416"
                                 y3="0.5984"
                                 z3="-0.7460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="5.8320" y3="0.6079" z3="1.2985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.0277"
                                 z3="1.6076">
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                                 y3="1.1792"
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                           </atom>
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                                 id="a19"
                                 x3="-1.6679"
                                 y3="-1.2553"
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                           </atom>
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                                 x3="-2.7214"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.0835"
                                 y3="-1.5694"
                                 z3="-0.8699">
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                           </atom>
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                                 id="a22"
                                 x3="-4.9893"
                                 y3="-0.3285"
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.5960"
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.8196"
                                 y3="-1.4678"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.9743"
                                 y3="1.0487"
                                 z3="0.4711">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.1978"
                                 y3="-1.3515"
                                 z3="0.3118">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.7751"
                                 y3="-0.0934"
                                 z3="0.4822">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.6254"
                                 y3="2.6947"
                                 z3="-0.9786">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.2704"
                                 y3="1.6702"
                                 z3="-0.8092">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.1944"
                                 y3="0.1724"
                                 z3="-1.7432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.0411"
                                 y3="0.1855"
                                 z3="1.9261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.8843"
                                 y3="1.6817"
                                 z3="1.5206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.9085"
                                 y3="0.4948"
                                 z3="0.3694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.1936"
                                 y3="-1.0773"
                                 z3="0.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.0550"
                                 y3="-1.0511"
                                 z3="1.9773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.7178"
                                 y3="0.5329"
                                 z3="2.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.6326"
                                 y3="1.2802"
                                 z3="-1.9207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.9371"
                                 y3="2.4036"
                                 z3="-0.5913">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.7486"
                                 y3="-1.7904"
                                 z3="-0.0720">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.1352"
                                 y3="-1.1994"
                                 z3="-1.6177">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.4772"
                                 y3="-1.1875"
                                 z3="1.1701">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.2092"
                                 y3="0.5449"
                                 z3="1.0066">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.5979"
                                 y3="0.1802"
                                 z3="-1.4386">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.9407"
                                 y3="-1.5354"
                                 z3="-1.2441">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.7230"
                                 y3="0.5728"
                                 z3="1.3152">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.3432"
                                 y3="1.1597"
                                 z3="-0.2346">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.7085"
                                 y3="-0.4443"
                                 z3="-2.1005">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.2783"
                                 y3="-2.1440"
                                 z3="-1.8718">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.6722"
                                 y3="-0.7237"
                                 z3="1.7895">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.0845"
                                 y3="0.9514"
                                 z3="1.4623">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.7164"
                                 y3="-1.7459"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.0694"
                                 y3="-2.4889"
                                 z3="-0.2708">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.4064"
                                 y3="-2.4667"
                                 z3="0.0144">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.4312"
                                 y3="2.0255"
                                 z3="0.6055">
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.8213"
                                 y3="-2.2407"
                                 z3="0.3236">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.8479"
                                 y3="-0.0030"
                                 z3="0.6246">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.5787"
                                 y3="3.0303"
                                 z3="-1.3988">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.1252"
                                 y3="2.0161"
                                 z3="-1.6768">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.9855"
                                 y3="3.5674"
                                 z3="-0.8221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25369999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,10,11,24,25,8,9,18,19,17,20,21,16,12,13,22,23,14,15,7,5,6,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(16,17)(20,21)(26,27)/CRV:2.3,3.3,6.3,7.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:59O1O1ONNNCCCCCCCC3C3CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s7;s1s4s12;s2s4s13;s4;s5s16;s5;s5;s6s18;s6s19;s6;s3s22;s22;s23;s24;s25s26;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6031832 0.0548843 0.0524759</array>
                  </module>
               </module>
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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">28  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">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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">3.6931 0.6559 -2.2663</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3824</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.4739 -176.2298 -163.8343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5529 3.8981 1.3906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.3721 -15.3838 -2.9883 6.5529 3.8981 1.3906</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">129.9630 10.4447 -2.1383 -73.3607 29.3166 -27.4680 16.7925 -1.7906 -11.7501 18.3757</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22450.1013 -1836.8998 -788.2998 143.5842 -38.9162 59.1974 -3.7926 -33.0912 9.9687 -4167.3659 -4248.5054 -422.4892 -21.1769 40.1785 -15.6571</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="2.383918"
                                 y3="2.05715"
                                 z3="0.403394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.391733"
                                 y3="-2.423289"
                                 z3="-0.379477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.100022"
                                 y3="2.229563"
                                 z3="0.042431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.908544"
                                 y3="-0.18828"
                                 z3="0.064948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.837549"
                                 y3="-0.708847"
                                 z3="-0.256554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.706129"
                                 y3="-0.328554"
                                 z3="-0.160584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.708833"
                                 y3="0.476552"
                                 z3="-0.100575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.113466"
                                 y3="0.868275"
                                 z3="-0.640637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.006324"
                                 y3="0.249754"
                                 z3="1.41338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="8.12039"
                                 y3="-0.039846"
                                 z3="0.123212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.400564"
                                 y3="-0.442051"
                                 z3="1.457196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.654638"
                                 y3="1.572462"
                                 z3="-0.360747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.195681"
                                 y3="-0.820932"
                                 z3="-0.774451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.24259"
                                 y3="1.194736"
                                 z3="0.068653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.788625"
                                 y3="-1.225744"
                                 z3="-0.350417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.52925"
                                 y3="-0.566737"
                                 z3="0.480353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.561079"
                                 y3="-0.61826"
                                 z3="-0.726654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.417839"
                                 y3="0.611612"
                                 z3="0.09566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.737607"
                                 y3="-1.426395"
                                 z3="-1.188204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.798604"
                                 y3="0.437648"
                                 z3="0.742484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.124899"
                                 y3="-1.630311"
                                 z3="-0.552486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.10319"
                                 y3="-0.269415"
                                 z3="0.108216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.78276"
                                 y3="0.991957"
                                 z3="0.210533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.896041"
                                 y3="-1.444255"
                                 z3="0.25806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.155725"
                                 y3="1.056744"
                                 z3="0.514236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.279503"
                                 y3="-1.374032"
                                 z3="0.530709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.916852"
                                 y3="-0.122861"
                                 z3="0.68036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.652702"
                                 y3="2.486249"
                                 z3="-1.344102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.302181"
                                 y3="1.933306"
                                 z3="-0.399815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.1897"
                                 y3="0.762998"
                                 z3="-1.739153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.224506"
                                 y3="-0.339671"
                                 z3="1.926451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.052899"
                                 y3="1.235447"
                                 z3="1.91626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.072427"
                                 y3="0.487023"
                                 z3="0.31022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.365869"
                                 y3="-0.938805"
                                 z3="-0.470806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.290738"
                                 y3="-1.539586"
                                 z3="1.523627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.973598"
                                 y3="-0.127203"
                                 z3="2.346797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.619522"
                                 y3="1.811059"
                                 z3="-1.444728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.90457"
                                 y3="2.513165"
                                 z3="0.1604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.848124"
                                 y3="-1.686405"
                                 z3="-0.568814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.184792"
                                 y3="-0.689154"
                                 z3="-1.87662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.573037"
                                 y3="-1.556223"
                                 z3="0.959648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.189369"
                                 y3="0.187188"
                                 z3="1.20645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.72778"
                                 y3="0.279872"
                                 z3="-1.370253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.796282"
                                 y3="-1.512575"
                                 z3="-1.331396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.747712"
                                 y3="1.133193"
                                 z3="0.801517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.514482"
                                 y3="1.258812"
                                 z3="-0.81358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.865557"
                                 y3="-0.869925"
                                 z3="-2.152188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.299653"
                                 y3="-2.415216"
                                 z3="-1.417815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.679303"
                                 y3="-0.107453"
                                 z3="1.706076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.248796"
                                 y3="1.421678"
                                 z3="0.946713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.788581"
                                 y3="-2.115119"
                                 z3="-1.29077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.01824"
                                 y3="-2.310907"
                                 z3="0.324938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.419644"
                                 y3="-2.427173"
                                 z3="0.193163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.612092"
                                 y3="2.048965"
                                 z3="0.596343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.851964"
                                 y3="-2.30145"
                                 z3="0.645611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-8.985776"
                                 y3="-0.062326"
                                 z3="0.909809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.528045"
                                 y3="2.557747"
                                 z3="-2.017919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.974965"
                                 y3="1.685031"
                                 z3="-1.692657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.124798"
                                 y3="3.452015"
                                 z3="-1.311145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25369999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,10,11,24,25,8,9,18,19,17,20,21,16,12,13,22,23,14,15,7,5,6,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(16,17)(20,21)(26,27)/CRV:2.3,3.3,6.3,7.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:59O1O1ONNNCCCCCCCC3C3CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s7;s1s4s12;s2s4s13;s4;s5s16;s5;s5;s6s18;s6s19;s6;s3s22;s22;s23;s24;s25s26;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6018878 0.0528258 0.0504777</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= 314 315 316 317 317 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 26565 NPrTT= 134067 LenC2= 19553 LenP2D= 59024.</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= 342 RedAO= T EigKep= 6.40D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 312 312 313 313 314 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.61970279290</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.52097512819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098727664707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.01131145333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.490336325141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.00636630316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004945150168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.12899676404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122630460881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19751735325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068520589204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19860301334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001085660088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19889239083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289377489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19890973893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017348100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19925640226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346663331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19926221320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005810947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19925875306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003460144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19926489175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006138686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19926506157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19926506536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19926506572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19926506579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19926506583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1245.19926507</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">1.240779989832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.116727014073e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.023254179285e+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=      373664 IEndB=      373664 NGot=   536870912 MDV=   536631195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   536631195 LenY=   536513790</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">1.45297731e+00 2.58050773e-01 -8.91613980e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">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 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">-0.035264731 0.021965670 0.007529804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024155819 -0.030779763 0.011897565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021619285 0.025674758 0.025334240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009395508 -0.004645340 0.005949073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003553784 -0.004849016 0.003900552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003178307 0.017532539 -0.010637598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866619 0.007467301 -0.009795987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002597662 0.000945091 -0.005959835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006249363 0.000485715 0.005821655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014032386 -0.005342957 -0.004702299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002886624 -0.005388319 0.013824452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001753228 -0.001316259 0.004978953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003240679 0.003548621 0.006240322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035909387 -0.011128865 -0.012870627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030185421 0.021384797 -0.014523481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002468958 0.000258459 0.010121783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001631164 -0.007121795 0.002259273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013986093 -0.002232110 0.012703787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005402554 -0.007664064 0.005396839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006176861 -0.002131495 -0.005587158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001621858 0.002930737 0.005104354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727142 -0.015214343 -0.000691148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014072735 -0.011177018 -0.000818234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002283624 -0.007823445 -0.001992111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005152418 0.003580190 0.002113023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004395810 -0.006838821 -0.001984211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014267150 0.000209854 0.002514588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004350472 0.006680463 -0.013214814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002132222 0.006996538 -0.001319269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000628804 -0.001278010 -0.007329024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006712701 -0.001236541 0.003310479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002579142 0.006511676 -0.001663029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006194021 0.001350985 -0.000590948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003493529 -0.004928555 -0.002131248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158095 -0.004798706 0.004323160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002310015 0.001537810 0.005596045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000897199 -0.000343372 -0.007901902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332475 0.004791542 -0.000140060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834118 -0.004905525 0.001139140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001839266 -0.000701855 -0.007328615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196741 -0.005375103 -0.000662077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003640907 0.005764752 -0.000550373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705746 0.012391728 -0.007095439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000829868 -0.006376094 -0.000809735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008048425 -0.000629197 0.002641025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001255417 0.010661127 -0.007893475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002417474 0.010556149 -0.009212634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004309536 -0.005097937 -0.001178870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004470998 -0.007879180 0.007758443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007646613 0.004699172 -0.004101406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006162667 0.000977443 -0.001939491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003559868 -0.011615642 0.003309421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005652706 -0.003541502 -0.000798645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000909524 0.006971776 0.000447079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003487192 -0.005742068 0.000089495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006604965 0.000910671 0.001083939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007746961 0.002472977 -0.005896498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002895667 -0.005222625 -0.007323079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003122292 0.004066982 0.003254834</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035909387</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008907943</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22698492381</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22711493044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130006631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22711514913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22691676574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000198383392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22692091626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004150527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22691797770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002938569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22692301815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005040453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22692315655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22692315781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22692315832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22692315836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22692315836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1245.22692316</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.239030099991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.043736761201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.987881201080e+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=      373664 IEndB=      373664 NGot=   536870912 MDV=   536631195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   536631195 LenY=   536513790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="342">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="342">-18.767613 -18.759357 -18.758896 -14.060473 -14.006402 -13.991192 -10.022984 -10.022836 -9.944591 -9.935813 -9.934878 -9.930889 -9.930705 -9.924071 -9.922563 -9.922427 -9.921848 -9.921579 -9.914992 -9.913861 -9.906109 -9.903141 -9.902289 -9.901162 -9.895792 -9.894683 -9.894131 -9.892554 -0.980756 -0.962869 -0.940730 -0.868683 -0.864122 -0.830687 -0.791164 -0.757786 -0.724444 -0.694420 -0.690146 -0.680069 -0.668719 -0.664771 -0.652257 -0.627937 -0.613506 -0.601612 -0.589446 -0.583766 -0.562941 -0.536035 -0.522176 -0.521511 -0.510410 -0.495024 -0.476315 -0.467672 -0.464359 -0.448006 -0.443391 -0.437585 -0.431590 -0.426043 -0.421913 -0.414423 -0.407775 -0.403562 -0.400153 -0.398562 -0.390697 -0.386979 -0.383630 -0.379197 -0.376172 -0.372346 -0.369195 -0.365418 -0.363251 -0.361103 -0.348379 -0.341738 -0.330414 -0.325392 -0.321320 -0.317072 -0.314555 -0.312776 -0.308285 -0.307653 -0.304947 -0.303525 -0.299908 -0.298319 -0.291988 -0.289011 -0.282469 -0.279076 -0.243848 -0.237653 -0.230166 -0.219642 -0.214952 -0.198290 -0.168453 -0.161198 -0.078847 -0.025483 -0.022315 -0.020750 0.049165 0.053283 0.070581 0.072505 0.083780 0.084805 0.085173 0.092543 0.094506 0.095891 0.100642 0.104399 0.109207 0.116244 0.118712 0.120381 0.122321 0.127418 0.128678 0.133492 0.136241 0.137742 0.141822 0.144238 0.146835 0.150005 0.152451 0.155068 0.156582 0.160775 0.169460 0.171413 0.172819 0.174038 0.178267 0.181539 0.184565 0.185683 0.187771 0.191037 0.193309 0.196370 0.204141 0.208171 0.215145 0.217788 0.220956 0.221889 0.225262 0.228152 0.232400 0.233358 0.237023 0.248391 0.255529 0.257294 0.261321 0.266622 0.271299 0.274010 0.276393 0.281128 0.285063 0.288702 0.294312 0.301120 0.304447 0.304875 0.312448 0.313528 0.324353 0.331338 0.333990 0.336514 0.341467 0.346933 0.352465 0.355649 0.361408 0.366528 0.372364 0.375222 0.378895 0.381205 0.388395 0.388832 0.394987 0.402422 0.404348 0.411508 0.412874 0.414405 0.421266 0.426202 0.429127 0.434890 0.441910 0.446852 0.450498 0.454254 0.455302 0.457941 0.466940 0.471546 0.476129 0.484443 0.491547 0.494980 0.506004 0.515949 0.520051 0.522726 0.529246 0.539767 0.549848 0.558739 0.570571 0.589356 0.601181 0.608056 0.612578 0.621551 0.630969 0.638052 0.643082 0.646828 0.654285 0.667918 0.679875 0.696308 0.710060 0.735908 0.751473 0.760780 0.769016 0.786144 0.798943 0.807265 0.810426 0.824003 0.847019 0.851256 0.855043 0.863232 0.871273 0.894759 0.900283 0.913969 0.922021 0.929072 0.936050 0.942885 0.947484 0.953179 0.956275 0.958814 0.962417 0.980105 0.986303 1.003292 1.008699 1.019274 1.024212 1.030473 1.047679 1.057305 1.069579 1.071064 1.087284 1.091828 1.102037 1.112723 1.115046 1.127484 1.137196 1.140476 1.146560 1.152518 1.165909 1.168103 1.178439 1.180678 1.186831 1.193289 1.201767 1.225846 1.237111 1.245056 1.255776 1.266289 1.288411 1.308851 1.323226 1.344752 1.354316 1.430527 1.435554 1.474648 1.512013 1.522782 1.540712 1.587878 1.612408 1.683685 1.725364 1.753008 22.316077 22.373484 22.456853 22.507601 22.517520 22.535833 22.556394 22.559079 22.585765 22.590834 22.597415 22.612865 22.623534 22.652755 22.657384 22.667444 22.669496 22.676634 22.685183 22.689359 22.690807 22.787759 31.502416 31.545571 31.589929 41.544734 41.549146 41.569720</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="342">29.117612 29.116963 29.116972 22.044460 22.047439 22.049066 15.957127 15.957191 15.956041 15.955869 15.959298 15.957158 15.958500 15.957338 15.957766 15.954475 15.954424 15.957367 15.957170 15.956952 15.957119 15.957150 15.958615 15.958502 15.955617 15.954551 15.954476 15.956144 2.378279 2.618162 2.490204 2.043264 1.914439 1.835840 1.336002 1.549369 1.391987 1.483739 1.510076 1.634998 1.662029 1.644267 1.397689 1.579104 1.582019 1.594987 1.775043 1.463074 1.559359 1.477922 1.304774 1.570140 1.433577 1.333094 1.207919 1.307762 1.256036 1.116484 1.435623 1.148784 1.165605 1.182667 1.307467 1.185014 1.207951 1.175943 1.479435 1.186585 1.596322 1.576724 1.283623 1.434147 1.220382 1.370152 1.652735 1.525241 1.336423 1.418424 1.266972 1.260128 1.359620 1.261921 1.467729 1.422846 1.367024 1.447460 1.281999 1.215342 1.340160 1.330684 1.447712 1.382272 1.356777 1.422219 1.155584 1.795955 2.051169 1.435940 2.287260 1.724000 2.444449 1.810353 1.675692 1.621532 2.160959 1.470719 2.114451 1.552355 1.297839 1.813807 1.224874 1.332953 1.211385 1.208226 1.234507 1.299433 1.250256 1.368924 1.242438 1.347369 1.512486 1.291756 1.368407 1.340415 1.323448 1.215651 1.242175 1.299670 1.276988 1.267577 1.414788 1.208378 1.289942 1.296157 1.272433 1.538066 1.557817 1.744604 1.437106 1.517682 1.323697 1.444047 1.605858 1.536434 1.508759 1.411360 1.352723 1.445118 1.319972 1.501628 1.429483 1.595016 1.471320 1.442654 1.441767 1.636237 1.600218 1.291987 1.271642 1.492302 1.678211 1.393087 1.298421 1.359755 1.529672 1.583976 1.296352 1.452297 1.474677 1.508088 1.636262 1.448745 1.732653 1.875108 1.800977 1.613624 1.589798 2.045808 1.652840 1.683246 1.813752 1.826879 1.532564 1.653807 1.728779 1.905910 1.861631 1.969749 1.904461 1.692975 1.888760 1.764905 1.903760 2.039832 2.158221 1.968088 1.789814 2.208362 2.138165 2.023342 2.045774 2.087581 2.514232 2.372371 2.425037 2.160850 2.079671 2.374830 2.325526 1.760367 2.489237 2.231082 1.949332 2.114705 2.615088 1.933704 2.206433 2.289541 2.376850 2.222539 1.883249 2.028600 1.770195 2.035544 2.080634 2.040119 2.157837 2.292029 2.366668 2.241569 1.895158 2.758303 2.017173 1.830728 2.188199 2.010231 2.171446 2.244867 2.943729 2.242803 2.014247 2.261803 2.522796 2.555397 2.549925 2.669234 2.634415 2.697463 2.767348 2.460404 2.703293 2.694573 2.709069 2.955822 2.776254 2.852197 2.760146 3.051494 2.841053 2.782555 2.847934 2.983206 2.883343 3.015106 2.927939 2.952265 2.932444 2.987339 2.903272 2.963816 2.949977 2.986875 2.730532 2.779257 2.700780 2.773483 2.776926 2.849148 2.669314 2.831217 2.724206 2.776180 2.740752 2.707554 2.738625 2.720262 2.624990 2.755523 2.763016 2.744339 2.694330 2.700809 2.739845 2.711753 2.779533 2.787282 2.793227 2.834307 2.924534 2.904240 2.867953 2.794820 3.278486 2.949643 2.895445 2.894135 3.197999 3.458592 3.242412 4.101863 4.120861 5.170708 4.963228 5.372112 57.407518 57.411181 57.404144 57.408029 57.409319 57.392838 57.409365 57.409397 57.408380 57.408480 57.406207 57.408430 57.381669 57.388561 57.385476 57.396780 57.395551 57.376649 57.394307 57.386617 57.386222 57.382074 80.074114 80.072304 80.070101 105.844168 105.842818 105.841575</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.239030099991D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10954.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T13:34:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">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  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        z3="0.59634343"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.85196374"
                        y3="-2.30145017"
                        z3="0.64561078"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.98577559"
                        y3="-0.06232633"
                        z3="0.90980923"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.52804545"
                        y3="2.55774712"
                        z3="-2.01791931"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.97496451"
                        y3="1.68503087"
                        z3="-1.69265709"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.12479761"
                        y3="3.45201536"
                        z3="-1.31114481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25369999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,10,11,24,25,8,9,18,19,17,20,21,16,12,13,22,23,14,15,7,5,6,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(16,17)(20,21)(26,27)/CRV:2.3,3.3,6.3,7.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:59O1O1ONNNCCCCCCCC3C3CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s7;s1s4s12;s2s4s13;s4;s5s16;s5;s5;s6s18;s6s19;s6;s3s22;s22;s23;s24;s25s26;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s28;s28;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002419</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H31N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.38392"
                        y3="2.05715"
                        z3="0.40339"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.39173"
                        y3="-2.42329"
                        z3="-0.37948"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.10002"
                        y3="2.22956"
                        z3="0.04243"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90854"
                        y3="-0.18828"
                        z3="0.06495"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.83755"
                        y3="-0.70885"
                        z3="-0.25655"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.70613"
                        y3="-0.32855"
                        z3="-0.16058"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.70883"
                        y3="0.47655"
                        z3="-0.10058"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.11347"
                        y3="0.86828"
                        z3="-0.64064"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.00632"
                        y3="0.24975"
                        z3="1.41338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="8.12039"
                        y3="-0.03985"
                        z3="0.12321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.40056"
                        y3="-0.44205"
                        z3="1.4572"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.65464"
                        y3="1.57246"
                        z3="-0.36075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.19568"
                        y3="-0.82093"
                        z3="-0.77445"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.24259"
                        y3="1.19474"
                        z3="0.06865"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.78863"
                        y3="-1.22574"
                        z3="-0.35042"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.52925"
                        y3="-0.56674"
                        z3="0.48035"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.56108"
                        y3="-0.61826"
                        z3="-0.72665"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.41784"
                        y3="0.61161"
                        z3="0.09566"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.73761"
                        y3="-1.4264"
                        z3="-1.1882"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7986"
                        y3="0.43765"
                        z3="0.74248"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.1249"
                        y3="-1.63031"
                        z3="-0.55249"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.10319"
                        y3="-0.26942"
                        z3="0.10822"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.78276"
                        y3="0.99196"
                        z3="0.21053"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.89604"
                        y3="-1.44426"
                        z3="0.25806"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.15573"
                        y3="1.05674"
                        z3="0.51424"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.2795"
                        y3="-1.37403"
                        z3="0.53071"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.91685"
                        y3="-0.12286"
                        z3="0.68036"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.6527"
                        y3="2.48625"
                        z3="-1.3441"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.30218"
                        y3="1.93331"
                        z3="-0.39982"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.1897"
                        y3="0.7630"
                        z3="-1.73915"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.22451"
                        y3="-0.33967"
                        z3="1.92645"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.0529"
                        y3="1.23545"
                        z3="1.91626"/>
                  <atom elementType="H"
                        id="a33"
                        x3="9.07243"
                        y3="0.48702"
                        z3="0.31022"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.36587"
                        y3="-0.93881"
                        z3="-0.47081"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.29074"
                        y3="-1.53959"
                        z3="1.52363"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.9736"
                        y3="-0.1272"
                        z3="2.3468"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.61952"
                        y3="1.81106"
                        z3="-1.44473"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.90457"
                        y3="2.51317"
                        z3="0.1604"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.84812"
                        y3="-1.68641"
                        z3="-0.56881"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.18479"
                        y3="-0.68915"
                        z3="-1.87662"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.57304"
                        y3="-1.55622"
                        z3="0.95965"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.18937"
                        y3="0.18719"
                        z3="1.20645"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.72778"
                        y3="0.27987"
                        z3="-1.37025"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.79628"
                        y3="-1.51258"
                        z3="-1.3314"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.74771"
                        y3="1.13319"
                        z3="0.80152"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.51448"
                        y3="1.25881"
                        z3="-0.81358"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.86556"
                        y3="-0.86993"
                        z3="-2.15219"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.29965"
                        y3="-2.41522"
                        z3="-1.41782"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.6793"
                        y3="-0.10745"
                        z3="1.70608"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.2488"
                        y3="1.42168"
                        z3="0.94671"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.78858"
                        y3="-2.11512"
                        z3="-1.29077"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.01824"
                        y3="-2.31091"
                        z3="0.32494"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.41964"
                        y3="-2.42717"
                        z3="0.19316"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.61209"
                        y3="2.04896"
                        z3="0.59634"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.85196"
                        y3="-2.30145"
                        z3="0.64561"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-8.98578"
                        y3="-0.06233"
                        z3="0.90981"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.52805"
                        y3="2.55775"
                        z3="-2.01792"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.97497"
                        y3="1.68503"
                        z3="-1.69266"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.1248"
                        y3="3.45202"
                        z3="-1.31115"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
               </bondArray>
               <formula concise="C 22 H 31 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25369999999975</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/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,10,11,24,25,8,9,18,19,17,20,21,16,12,13,22,23,14,15,7,5,6,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(16,17)(20,21)(26,27)/CRV:2.3,3.3,6.3,7.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:59O1O1ONNNCCCCCCCC3C3CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s7;s1s4s12;s2s4s13;s4;s5s16;s5;s5;s6s18;s6s19;s6;s3s22;s22;s23;s24;s25s26;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s28;s28;/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-30522.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=000002419-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002419</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000102 0.000024 0.016457 0.005093</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">-5.434489e-07</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">2571.5985684316</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">796</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H31N3O3</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="-2.278496"
                                 y3="2.047274"
                                 z3="-0.3650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.324836"
                                 y3="-2.43528"
                                 z3="0.352492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.20869"
                                 y3="2.142687"
                                 z3="-0.045118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.822735"
                                 y3="-0.198171"
                                 z3="-0.059197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.919954"
                                 y3="-0.75942"
                                 z3="0.232082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.791462"
                                 y3="-0.404961"
                                 z3="0.12539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.615519"
                                 y3="0.490556"
                                 z3="0.133238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.013224"
                                 y3="0.88697"
                                 z3="0.687659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.923794"
                                 y3="0.290757"
                                 z3="-1.382362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-8.033161"
                                 y3="0.000762"
                                 z3="-0.084615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-7.324843"
                                 y3="-0.386963"
                                 z3="-1.429006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.549378"
                                 y3="1.572099"
                                 z3="0.404614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.111026"
                                 y3="-0.822328"
                                 z3="0.783409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.143493"
                                 y3="1.187845"
                                 z3="-0.038982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.710363"
                                 y3="-1.233701"
                                 z3="0.344777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.449529"
                                 y3="-0.583067"
                                 z3="-0.48862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.475038"
                                 y3="-0.663032"
                                 z3="0.711733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.510889"
                                 y3="0.560903"
                                 z3="-0.102502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.818369"
                                 y3="-1.500258"
                                 z3="1.146939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.886212"
                                 y3="0.384138"
                                 z3="-0.760072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.199994"
                                 y3="-1.707208"
                                 z3="0.49996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.187473"
                                 y3="-0.354842"
                                 z3="-0.150603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.878537"
                                 y3="0.901477"
                                 z3="-0.236845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.968134"
                                 y3="-1.534636"
                                 z3="-0.323721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.250309"
                                 y3="0.958028"
                                 z3="-0.547505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.350631"
                                 y3="-1.473245"
                                 z3="-0.603307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.999109"
                                 y3="-0.225969"
                                 z3="-0.736792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.771762"
                                 y3="2.381487"
                                 z3="1.347909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.193067"
                                 y3="1.957452"
                                 z3="0.464891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.084208"
                                 y3="0.764929"
                                 z3="1.784791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.15061"
                                 y3="-0.297829"
                                 z3="-1.909294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.96376"
                                 y3="1.284738"
                                 z3="-1.869243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.981142"
                                 y3="0.53958"
                                 z3="-0.257661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.283879"
                                 y3="-0.905174"
                                 z3="0.496475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.225947"
                                 y3="-1.484295"
                                 z3="-1.513502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.899884"
                                 y3="-0.052538"
                                 z3="-2.310128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.505797"
                                 y3="1.793044"
                                 z3="1.492023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.793225"
                                 y3="2.523324"
                                 z3="-0.100056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.772915"
                                 y3="-1.678166"
                                 z3="0.567871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.092594"
                                 y3="-0.708242"
                                 z3="1.887449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.50555"
                                 y3="-1.564327"
                                 z3="-0.983306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.106562"
                                 y3="0.179066"
                                 z3="-1.204627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.629434"
                                 y3="0.226274"
                                 z3="1.37048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.715374"
                                 y3="-1.564593"
                                 z3="1.30356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.841794"
                                 y3="1.100021"
                                 z3="-0.796055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.618923"
                                 y3="1.19258"
                                 z3="0.816321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.957148"
                                 y3="-0.960465"
                                 z3="2.118875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.37225"
                                 y3="-2.488401"
                                 z3="1.363373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.756192"
                                 y3="-0.144376"
                                 z3="-1.731486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.344667"
                                 y3="1.36697"
                                 z3="-0.951275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.863182"
                                 y3="-2.210015"
                                 z3="1.226557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.081805"
                                 y3="-2.372688"
                                 z3="-0.387525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.482692"
                                 y3="-2.513886"
                                 z3="-0.271659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.715713"
                                 y3="1.947044"
                                 z3="-0.61651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.913491"
                                 y3="-2.404119"
                                 z3="-0.73627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.067241"
                                 y3="-0.17196"
                                 z3="-0.971498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.651576"
                                 y3="2.433904"
                                 z3="2.017646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.088355"
                                 y3="1.581301"
                                 z3="1.687653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.252982"
                                 y3="3.352636"
                                 z3="1.333383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 31 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.25369999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,10,11,24,25,8,9,18,19,17,20,21,16,12,13,22,23,14,15,7,5,6,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(16,17)(20,21)(26,27)/CRV:2.3,3.3,6.3,7.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:59O1O1ONNNCCCCCCCC3C3CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s7;s1s4s12;s2s4s13;s4;s5s16;s5;s5;s6s18;s6s19;s6;s3s22;s22;s23;s24;s25s26;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6018878 0.0528258 0.0504777</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= 26565 NPrTT= 134067 LenC2= 19553 LenP2D= 59024.</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= 342 RedAO= T EigKep= 6.40D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 313 313 313 314 314 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.67712266735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.49847522077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.178647446575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.04360962709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.545134406318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.08850505480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044895427707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.19502760308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106522548286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22480106588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029773462797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22686297873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002061912850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22708367555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220696821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22709580335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012127799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693109673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000164706617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693550602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004409290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693249295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003013069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693805831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005565360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693824342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693824720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693824737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693824744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.22693824746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1245.22693825</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">1.239030003489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.043736706989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.987881196821e+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=      374236 IEndB=      374236 NGot=   402653184 MDV=   402412895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402412895 LenY=   402295490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652248 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 600000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 4.56D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.86D+02 3.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 4.01D-01 5.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 1.48D-04 7.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.98D-08 1.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 2.21D-12 1.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 1.06D-15 3.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 814 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 266.44 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">364.407 -1.970 253.306 -19.082 1.848 181.601</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">511.931 8.713 530.178 -45.250 -9.545 312.810</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">PT12853.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T17:43:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.76762 -18.75936 -18.75890 -14.06047 -14.00640 -13.99119 -10.02298 -10.02284 -9.94459 -9.93581 -9.93488 -9.93089 -9.93071 -9.92407 -9.92256 -9.92243 -9.92185 -9.92158 -9.91499 -9.91386 -9.90611 -9.90314 -9.90229 -9.90116 -9.89579 -9.89468 -9.89413 -9.89255 -0.98076 -0.96287 -0.94073 -0.86868 -0.86412 -0.83069 -0.79116 -0.75779 -0.72444 -0.69442 -0.69015 -0.68007 -0.66872 -0.66477 -0.65226 -0.62794 -0.61351 -0.60161 -0.58945 -0.58377 -0.56294 -0.53604 -0.52218 -0.52151 -0.51041 -0.49502 -0.47631 -0.46767 -0.46436 -0.44801 -0.44339 -0.43759 -0.43159 -0.42604 -0.42191 -0.41442 -0.40777 -0.40356 -0.40015 -0.39856 -0.39070 -0.38698 -0.38363 -0.37920 -0.37617 -0.37235 -0.36920 -0.36542 -0.36325 -0.36110 -0.34838 -0.34174 -0.33041 -0.32539 -0.32132 -0.31707 -0.31456 -0.31278 -0.30828 -0.30765 -0.30495 -0.30353 -0.29991 -0.29832 -0.29199 -0.28901 -0.28247 -0.27908 -0.24385 -0.23765 -0.23017 -0.21964 -0.21495 -0.19829 -0.16845 -0.16120</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="238">-0.07885 -0.02548 -0.02232 -0.02075 0.04916 0.05328 0.07058 0.07250 0.08378 0.08480 0.08517 0.09254 0.09450 0.09589 0.10064 0.10440 0.10921 0.11624 0.11871 0.12038 0.12232 0.12742 0.12868 0.13349 0.13624 0.13774 0.14182 0.14424 0.14683 0.15000 0.15245 0.15507 0.15658 0.16077 0.16946 0.17141 0.17282 0.17404 0.17827 0.18154 0.18456 0.18568 0.18777 0.19104 0.19330 0.19637 0.20414 0.20817 0.21514 0.21779 0.22096 0.22189 0.22526 0.22815 0.23240 0.23336 0.23702 0.24839 0.25553 0.25730 0.26132 0.26662 0.27130 0.27401 0.27639 0.28113 0.28506 0.28870 0.29431 0.30112 0.30444 0.30487 0.31244 0.31353 0.32435 0.33134 0.33399 0.33651 0.34146 0.34693 0.35247 0.35565 0.36141 0.36653 0.37236 0.37522 0.37889 0.38121 0.38839 0.38883 0.39499 0.40242 0.40435 0.41151 0.41287 0.41441 0.42126 0.42620 0.42913 0.43489 0.44191 0.44685 0.45050 0.45425 0.45530 0.45794 0.46694 0.47154 0.47613 0.48444 0.49155 0.49498 0.50600 0.51595 0.52005 0.52272 0.52925 0.53976 0.54984 0.55874 0.57057 0.58935 0.60118 0.60806 0.61258 0.62155 0.63097 0.63805 0.64309 0.64683 0.65428 0.66790 0.67987 0.69630 0.71006 0.73591 0.75147 0.76078 0.76901 0.78615 0.79894 0.80726 0.81042 0.82400 0.84702 0.85125 0.85504 0.86323 0.87127 0.89476 0.90028 0.91397 0.92202 0.92907 0.93605 0.94288 0.94748 0.95318 0.95627 0.95881 0.96242 0.98010 0.98630 1.00329 1.00870 1.01927 1.02421 1.03047 1.04768 1.05730 1.06958 1.07106 1.08728 1.09183 1.10204 1.11272 1.11504 1.12748 1.13719 1.14048 1.14656 1.15252 1.16591 1.16810 1.17844 1.18068 1.18683 1.19329 1.20177 1.22585 1.23711 1.24506 1.25577 1.26629 1.28841 1.30885 1.32322 1.34475 1.35432 1.43053 1.43555 1.47465 1.51201 1.52278 1.54071 1.58787 1.61240 1.68368 1.72536 1.75300 22.31608 22.37348 22.45685 22.50760 22.51752 22.53583 22.55639 22.55908 22.58576 22.59083 22.59742 22.61286 22.62353 22.65275 22.65738 22.66744 22.66950 22.67663 22.68518 22.68936 22.69081 22.78776 31.50242 31.54557 31.58993 41.54473 41.54915 41.56972</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.226735 -0.221595 -0.311859 -0.183547 -0.080062 -0.186462 0.388403 -0.511734 -0.481345 -0.455819 -0.446789 -0.589162 -0.576639 0.175085 0.166852 -0.395170 -0.340330 -0.378725 -0.383513 -0.417307 -0.405510 0.338380 0.171562 -0.354359 -0.347340 -0.259055 -0.236622 -0.527420 0.210956 0.224244 0.232574 0.206729 0.216093 0.232411 0.228293 0.217307 0.244571 0.256573 0.268325 0.241550 0.257996 0.256135 0.205290 0.235133 0.225473 0.189970 0.179515 0.213693 0.217229 0.268445 0.220167 0.204217 0.244099 0.245551 0.220463 0.226124 0.218693 0.240915 0.228083</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.226735 -0.221595 -0.311859 -0.183547 -0.080062 -0.186462 0.388403 -0.076535 -0.042042 -0.007314 -0.001188 -0.088018 -0.066764 0.175085 0.166852 0.118961 0.100093 0.036717 0.009694 0.068367 0.018875 0.338380 0.171562 -0.110260 -0.101789 -0.038592 -0.010498 0.160271</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">-1.79771029e+00 4.63290610e-02 9.43537964e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.64407465e+02 -1.96968815e+00 2.53305630e+02 -1.90819401e+01 1.84848985e+00 1.81601249e+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">-3.2520 -0.0005 0.0007 0.0009 4.6298 9.7073 16.6178 22.2145 24.6905</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">15.9667 21.6279 23.1506 38.8124 58.0597 64.9672 73.3918 75.2922 86.8655 91.5734 102.4279 114.8595 123.8487 142.1201 153.5179 164.4354 191.7831 226.5879 242.5292 252.6367 273.3574 298.9471 311.3111 327.3300 335.4510 345.2833 354.1740 359.8528 371.3722 387.4266 405.7228 435.8112 455.2143 472.2366 486.2518 492.1385 524.1247 543.1437 557.5041 565.4393 576.2226 593.1539 604.4020 626.4199 635.0871 655.7423 696.2396 732.1856 743.5180 754.2177 761.2709 763.2540 770.0423 800.5716 810.5227 826.7876 845.8221 853.3946 885.0895 896.2031 917.3825 920.0160 929.5675 932.9405 940.6151 950.1510 966.6738 968.7729 974.4443 1005.4718 1013.9879 1040.5408 1040.9852 1047.6306 1055.6853 1057.6354 1065.6024 1076.8647 1084.6129 1097.3225 1104.1215 1112.8665 1114.9313 1120.4861 1139.3455 1145.2679 1151.1559 1154.2170 1168.3001 1180.6182 1181.8909 1184.4076 1197.5558 1203.0701 1221.0052 1227.2859 1236.8471 1250.6608 1258.3233 1271.6974 1275.9897 1278.1798 1286.9804 1296.4267 1300.2827 1303.0448 1311.3477 1317.6424 1329.3787 1330.2203 1340.0443 1341.7917 1344.7220 1349.6108 1354.3697 1371.6770 1376.9046 1381.0375 1395.5957 1418.2212 1436.6283 1439.0149 1442.3477 1448.9913 1454.8078 1456.2266 1458.1785 1464.7174 1465.1709 1469.7414 1474.4503 1476.7522 1480.9294 1482.1615 1488.5169 1494.3102 1570.9933 1582.6852 1608.3817 1627.2279 2849.2472 2859.0712 2884.7083 2904.2504 2926.5980 2963.6082 2972.8785 2976.4158 2980.3706 2989.7405 3001.0680 3016.5784 3034.5851 3038.7363 3044.5837 3045.5422 3049.1825 3050.6199 3056.3686 3058.9501 3060.1856 3064.2207 3071.9664 3080.6285 3081.8854 3112.6715 3127.0775 3130.1792 3143.2574 3155.9771 3168.6011</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">4.6988 5.2824 5.1032 4.7991 2.8931 3.1405 3.0003 3.1738 4.0426 4.2626 2.9903 6.1282 3.4738 2.5057 1.9455 1.4573 4.0466 2.3115 2.9324 4.0829 2.3276 3.2596 2.4357 2.8416 3.2722 3.7640 3.7998 2.7130 2.6984 3.0793 2.4857 4.1827 3.9781 3.4258 3.8993 3.4209 6.2003 4.6096 4.3268 3.6040 3.5584 3.7100 3.6164 2.8544 3.0072 2.6560 3.5212 2.8154 3.6140 1.3569 1.9517 1.5247 3.6862 1.9603 2.0929 2.2685 1.5323 1.4994 2.5483 1.8940 4.2570 2.3196 1.5443 2.1747 2.0290 6.6745 1.4849 1.9223 2.1217 2.5668 2.5327 1.6760 2.1566 2.9914 1.8228 2.2830 2.1724 2.6952 2.2577 2.0467 2.3832 2.6097 1.2628 2.1214 1.7800 2.6355 1.5395 1.9828 1.1817 1.8491 1.6812 1.7295 1.3688 1.1292 1.3437 1.5343 1.6951 1.6651 1.4645 1.4831 1.4711 1.4176 1.3355 1.3602 1.3998 1.4432 2.0168 1.5871 1.6672 1.5422 1.8100 1.6354 1.5091 1.6456 1.6914 3.0185 1.5484 1.4841 1.3942 1.3452 1.0775 1.0923 1.8257 1.0901 1.0829 1.0732 1.1032 1.0804 1.0996 1.1100 1.0860 1.0802 1.0688 1.0910 2.6114 1.0951 6.4695 11.0376 6.4366 9.7476 1.0708 1.0704 1.0696 1.0683 1.0698 1.0305 1.0661 1.0664 1.0609 1.0615 1.0621 1.0668 1.0899 1.0993 1.0902 1.0903 1.0997 1.0887 1.1041 1.1041 1.0588 1.0937 1.0934 1.0923 1.1039 1.1020 1.0850 1.1064 1.0893 1.0936 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0007 0.0015 0.0016 0.0043 0.0057 0.0078 0.0095 0.0106 0.0180 0.0211 0.0185 0.0476 0.0314 0.0298 0.0270 0.0232 0.0877 0.0699 0.1016 0.1535 0.1025 0.1716 0.1391 0.1794 0.2169 0.2644 0.2808 0.2070 0.2193 0.2723 0.2411 0.4681 0.4857 0.4501 0.5432 0.4882 1.0035 0.8012 0.7923 0.6789 0.6961 0.7691 0.7784 0.6599 0.7146 0.6729 1.0057 0.8893 1.1771 0.4548 0.6664 0.5233 1.2878 0.7402 0.8101 0.9136 0.6459 0.6434 1.1762 0.8963 2.1108 1.1568 0.7862 1.1152 1.0577 3.5502 0.8175 1.0629 1.1870 1.5289 1.5342 1.0692 1.3769 1.9344 1.1969 1.5046 1.4534 1.8414 1.5648 1.4520 1.7117 1.9043 0.9249 1.5693 1.3614 2.0367 1.2020 1.5563 0.9503 1.5186 1.3836 1.4295 1.1566 0.9630 1.1803 1.3616 1.5279 1.5345 1.3662 1.4131 1.4112 1.3645 1.3033 1.3470 1.3944 1.4438 2.0434 1.6235 1.7360 1.6079 1.9150 1.7347 1.6079 1.7660 1.8280 3.3462 1.7296 1.6677 1.5999 1.5941 1.3103 1.3327 2.2377 1.3485 1.3504 1.3408 1.3820 1.3657 1.3908 1.4127 1.3910 1.3880 1.3811 1.4121 3.4091 1.4407 9.4073 16.2897 9.8104 15.2071 5.1218 5.1552 5.2443 5.3090 5.3988 5.3327 5.5512 5.5664 5.5521 5.5901 5.6361 5.7197 5.9134 5.9806 5.9540 5.9585 6.0243 5.9695 6.0769 6.0870 5.8419 6.0507 6.0797 6.1075 6.1777 6.2908 6.2513 6.3870 6.3413 6.4174 6.5085</array>
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                        z3="0.909809"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.528045"
                        y3="2.557747"
                        z3="-2.017919"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.974965"
                        y3="1.685031"
                        z3="-1.692657"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.124798"
                        y3="3.452015"
                        z3="-1.311145"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.25369999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,10,11,24,25,8,9,18,19,17,20,21,16,12,13,22,23,14,15,7,5,6,4,1,2,3/E:(4,5)(8,9)(10,11)(13,14)(16,17)(20,21)(26,27)/CRV:2.3,3.3,6.3,7.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:59O1O1ONNNCCCCCCCC3C3CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s7;s1s4s12;s2s4s13;s4;s5s16;s5;s5;s6s18;s6s19;s6;s3s22;s22;s23;s24;s25s26;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
