<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000071866</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-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="2"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.8460"
                        y3="-0.9978"
                        z3="-0.0720"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.9999"
                        y3="2.6246"
                        z3="0.1505"/>
                  <atom elementType="N"
                        id="a3"
                        x3="7.5523"
                        y3="-0.0743"
                        z3="-0.0898"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.4096"
                        y3="0.3593"
                        z3="0.0580"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.1171"
                        y3="0.5861"
                        z3="0.6653"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.0420"
                        y3="-5.0255"
                        z3="-0.1872"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.2897"
                        y3="-1.4033"
                        z3="1.1429"/>
                  <atom elementType="C" id="a8" x3="1.1529" y3="0.6572" z3="0.0229"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5517"
                        y3="-0.6718"
                        z3="-0.0416"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1406"
                        y3="1.6682"
                        z3="0.0560"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5222"
                        y3="1.2846"
                        z3="0.0220"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8389"
                        y3="-0.0932"
                        z3="-0.0437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2132"
                        y3="0.9825"
                        z3="0.0543"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6287"
                        y3="-1.7918"
                        z3="-0.0793"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6832"
                        y3="3.0072"
                        z3="0.1215"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.1690"
                        y3="-0.5385"
                        z3="-0.0800"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.6263"
                        y3="2.3097"
                        z3="0.1188"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.6162"
                        y3="2.1836"
                        z3="0.0488"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.1910"
                        y3="-2.4366"
                        z3="-0.1417"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.3218"
                        y3="3.3223"
                        z3="0.1521"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.2166"
                        y3="0.3753"
                        z3="-0.0519"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.9408"
                        y3="1.7354"
                        z3="0.0125"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.1724"
                        y3="-2.2725"
                        z3="-1.3038"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.2031"
                        y3="-2.3784"
                        z3="1.1098"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.1625"
                        y3="1.8290"
                        z3="0.1287"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.7159"
                        y3="-3.3476"
                        z3="-1.3396"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.6851"
                        y3="-3.4534"
                        z3="1.0739"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.1446"
                        y3="-3.9379"
                        z3="-0.1507"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.3020"
                        y3="2.3755"
                        z3="-0.4505"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.4438"
                        y3="1.5903"
                        z3="-0.4702"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.2749"
                        y3="-0.1008"
                        z3="0.5993"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.7058"
                        y3="2.1040"
                        z3="-1.0736"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.6152"
                        y3="-0.4713"
                        z3="0.0381"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.9461"
                        y3="0.1889"
                        z3="-0.0060"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.3837"
                        y3="3.8380"
                        z3="0.1500"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.4415"
                        y3="-1.5878"
                        z3="-0.1306"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.4580"
                        y3="3.2578"
                        z3="0.0989"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.3845"
                        y3="-3.1616"
                        z3="-0.1645"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.7624"
                        y3="-2.5960"
                        z3="-1.0631"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.7849"
                        y3="-2.6782"
                        z3="0.7470"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.0216"
                        y3="4.3660"
                        z3="0.2026"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.7468"
                        y3="2.4647"
                        z3="0.0350"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.4975"
                        y3="-1.8226"
                        z3="-2.2387"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.5521"
                        y3="-2.0114"
                        z3="2.0719"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.1906"
                        y3="3.6219"
                        z3="0.1932"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.0667"
                        y3="-3.7159"
                        z3="-2.3002"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.0124"
                        y3="-3.9044"
                        z3="2.0072"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.3118"
                        y3="0.5932"
                        z3="-0.0675"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.7532"
                        y3="-1.0644"
                        z3="-0.1350"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.2977"
                        y3="3.3756"
                        z3="-0.8714"/>
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                        id="a51"
                        x3="-7.5041"
                        y3="2.1596"
                        z3="-0.3268"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.5705"
                        y3="3.1206"
                        z3="-1.4607"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.0149"
                        y3="1.4868"
                        z3="-1.9230"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.4817"
                        y3="-0.0034"
                        z3="-0.4224"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.3902"
                        y3="-1.3801"
                        z3="-0.5291"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.8798"
                        y3="-0.7082"
                        z3="1.0735"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.3555"
                        y3="-5.4522"
                        z3="0.6746"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.3773"
                        y3="-5.3755"
                        z3="-1.0748"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.1094"
                        y3="-1.9910"
                        z3="1.1364"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.4331"
                        y3="-1.7563"
                        z3="1.5497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a60" order="S"/>
                  <bond atomRefs2="a7 a59" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <formula concise="C 26 H 27 N 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.3250999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H27N7/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16/h4-14,30H,27-29H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,19,23,24,26,27,22,20,18,15,29,16,13,30,14,28,21,17,10,11,8,12,25,9,31,6,3,7,2,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2/rA:60NNNNN2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s10;s1s11;s8;s9;s10;s12;s2s13;s11;s1;s15s17;s3s16;s18s21;s14;s14;s2s5;s23;s24;s6s26s27;s25;s4s29;s4s5s7;s30;s4;s13;s15;s16;s18;s19;s19;s19;s20;s22;s23;s24;s2;s26;s27;s3;s3;s29;s32;s32;s32;s33;s33;s33;s6;s6;s7;s7;/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-26814.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=000071866.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000071866</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 21 22 23 23 24 24 25 26 26 27 27 29 29 30 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">9 12 19 17 25 45 21 48 49 30 31 33 25 31 28 57 58 31 59 60 9 10 13 14 11 15 12 18 16 17 34 23 24 20 35 21 36 20 22 37 38 39 40 41 22 42 26 43 27 44 29 28 46 28 47 30 50 32 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.3351 1.3435 1.4812 1.4096 1.4089 1.0163 1.4098 1.0114 1.0113 1.34 1.3387 1.4642 1.3545 1.3478 1.4105 1.0115 1.0113 1.4115 1.0086 1.0119 1.389 1.4138 1.4046 1.4518 1.4343 1.4165 1.4153 1.4162 1.4031 1.3915 1.0819 1.3924 1.3925 1.3977 1.0871 1.3904 1.0853 1.3876 1.3988 1.0869 1.0847 1.0958 1.0958 1.0872 1.3893 1.0872 1.3951 1.0873 1.3949 1.0873 1.3902 1.3949 1.0869 1.3948 1.087 1.3859 1.0851 1.4902 1.0946 1.0962 1.0945 1.0871 1.0946 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">9 9 12 17 17 25 21 21 48 30 30 31 25 28 28 57 31 31 59 9 9 10 1 1 8 8 8 11 10 10 12 1 1 11 8 8 17 9 9 23 10 10 20 12 12 21 2 2 13 11 11 22 1 1 1 38 38 39 15 15 17 3 3 16 18 18 21 14 14 26 14 14 27 2 2 5 23 23 28 24 24 28 6 6 26 25 25 30 4 4 29 4 4 5 30 30 30 51 51 52 4 4 4 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">12 19 19 25 45 45 48 49 49 31 33 33 31 57 58 58 59 60 60 10 13 13 8 14 14 11 15 15 12 18 18 11 16 16 17 34 34 23 24 24 20 35 35 21 36 36 13 20 20 22 37 37 38 39 40 39 40 40 17 41 41 16 22 22 21 42 42 26 43 43 27 44 44 5 29 29 28 46 46 28 47 47 26 27 27 30 50 50 29 32 32 5 7 7 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">123.4759 117.6495 118.8746 132.6562 113.7678 113.5753 120.0261 120.1079 119.8654 119.785 119.6553 120.5598 114.7988 120.0288 120.0334 119.9365 122.9378 117.8974 119.1636 118.993 120.1218 120.8852 120.8652 115.3013 123.8335 118.7611 116.8384 124.4005 118.4919 125.021 116.4871 119.4129 119.1009 121.4861 120.7071 119.189 120.0721 119.8361 119.8082 120.3556 121.9135 121.036 117.0505 120.3398 123.0973 116.563 120.226 120.15 119.624 121.8426 121.0495 117.1079 118.493 107.596 107.5912 105.8305 105.8216 111.544 120.0318 119.1033 120.8649 120.2441 120.1012 119.6546 120.1898 119.1131 120.6972 119.8214 121.021 119.1576 119.8188 121.0185 119.1627 118.9701 117.4407 123.5892 119.9967 119.295 120.7083 120.0032 119.2993 120.6975 119.9858 120.0098 120.0043 117.2914 121.379 121.3295 119.5951 119.8624 120.5425 124.9405 117.6444 117.4151 111.0325 110.9871 111.0396 106.4898 110.6194 106.4853 114.7023 107.985 107.9965 107.5582 107.5273 111.1083</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="150">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">12 12 19 19 9 9 19 19 9 9 9 12 12 12 25 25 45 45 17 17 45 45 48 48 49 49 31 31 33 33 30 30 33 33 30 30 30 31 31 31 31 31 25 25 57 57 58 58 59 59 60 60 10 10 13 13 9 9 13 13 9 9 10 10 1 1 8 8 8 8 15 15 8 8 11 11 10 10 18 18 10 10 12 12 1 1 11 11 8 8 34 34 9 9 24 24 9 9 23 23 10 10 35 35 12 12 36 36 2 2 13 13 11 11 37 37 3 3 16 16 14 14 43 43 14 14 44 44 2 2 5 5 23 23 46 46 24 24 47 47 25 25 50 50 4 4 4 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">9 9 9 9 12 12 12 12 19 19 19 19 19 19 17 17 17 17 25 25 25 25 21 21 21 21 30 30 30 30 31 31 31 31 33 33 33 33 33 33 25 25 31 31 28 28 28 28 31 31 31 31 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 18 18 18 18 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 28 28 28 28 30 30 30 30 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">8 14 8 14 11 16 11 16 38 39 40 38 39 40 13 20 13 20 5 29 5 29 16 22 16 22 29 32 29 32 5 7 5 7 54 55 56 54 55 56 2 29 4 7 26 27 26 27 4 5 4 5 1 14 1 14 11 15 11 15 17 34 17 34 23 24 23 24 12 18 12 18 20 35 20 35 1 16 1 16 22 37 22 37 21 36 21 36 2 20 2 20 26 43 26 43 27 44 27 44 17 41 17 41 3 22 3 22 15 41 15 41 21 42 21 42 18 42 18 42 28 46 28 46 28 47 28 47 30 50 30 50 6 27 6 27 6 26 6 26 4 32 4 32 51 52 53 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">-0.0101 -179.9527 -179.9595 0.0978 0.0108 -179.994 179.9596 -0.0451 -0.0328 119.8197 -119.8696 -179.9846 -60.1322 60.1786 -0.0697 179.9459 -179.7398 0.2758 30.0492 -149.9475 -150.2802 29.7231 -179.8889 0.1725 -0.1715 179.8899 0.0019 179.9788 179.9896 -0.0334 0.0004 179.9858 -179.9872 -0.0018 -0.0855 119.8119 -119.9518 179.9022 -60.2004 60.0359 179.9983 -0.0052 0.0011 -179.9843 -179.8118 0.2387 -0.2127 179.8378 0.16 -179.8535 179.7603 -0.2532 0.0109 179.9485 -179.9926 -0.0551 -0.0127 179.9922 179.9908 -0.0043 -179.9954 -2.0446 0.001 177.9518 -90.055 90.0313 90.0043 -89.9094 0.0135 -180.0 -179.9918 -0.0053 -0.0095 -179.9961 179.9957 0.0091 -0.0123 179.9926 180.0 0.0049 -179.9947 0.0116 -0.0079 179.9983 -179.9971 0.0162 -0.002 -179.9887 -179.9684 0.0161 2.0989 -177.9167 -179.9152 0.0773 -0.0019 179.9906 179.916 -0.0534 0.0027 -179.9667 0.0267 179.9923 -179.9862 -0.0206 -179.9371 0.0018 0.0504 179.9893 179.9549 -0.0101 -0.0296 -179.9946 0.008 179.9855 -179.998 -0.0205 179.9342 -0.0429 -0.0047 -179.9818 0.0033 179.9954 -179.9893 0.0028 -0.005 -179.9527 179.965 0.0173 -179.996 0.0867 0.0075 -179.9098 -179.9551 -0.0056 0.0529 -179.9976 179.9559 0.0064 -0.0971 179.9534 -0.0056 -179.9823 179.9118 -0.0649 61.8111 -179.9457 -61.7036 -118.2122 0.031 118.2731</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 163509 LenC2= 25166 LenP2D= 75139.</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= 384 RedAO= T EigKep= 1.88D-04 NBF= 384</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</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"
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                     <array cmlx:templateRef="junk"
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                     <array cmlx:templateRef="junk"
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                            size="3">RFO step: Lambda=-3.65767592D-08.</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="320">2.60144 2.69904 2.82067 2.69403 2.59462 1.93535 2.59723 1.92488 1.92452 2.66859 2.64799 2.80942 2.57722 2.55088 2.61890 1.92536 1.92519 2.57382 1.92177 1.93508 2.72751 2.72970 2.70590 2.80958 2.72452 2.70726 2.72442 2.70655 2.66937 2.64536 2.05468 2.68913 2.69527 2.62673 2.06357 2.68515 2.06204 2.71330 2.62173 2.06470 2.06984 2.08161 2.08415 2.07354 2.72078 2.06952 2.65705 2.07053 2.64936 2.07168 2.72033 2.70533 2.07191 2.70575 2.07045 2.62243 2.06351 2.84394 2.08943 2.07869 2.08919 2.06980 2.08743 2.08735 2.14249 2.10138 2.03767 2.28829 1.99145 2.00332 2.11219 2.12616 2.04484 2.07321 2.13416 2.07579 2.07581 2.10339 2.10682 2.03703 2.16480 2.04297 2.07540 2.09227 2.08712 2.10347 2.08600 2.08542 2.11176 2.08090 2.05263 2.14917 2.08950 2.14955 2.04398 2.07060 2.09820 2.11423 2.09801 2.09953 2.08555 2.10682 2.11576 2.06039 2.11710 2.10040 2.06565 2.10249 2.11711 2.06348 2.17378 2.02478 2.08454 2.13149 2.08954 2.06214 1.91388 1.90100 1.93108 1.90206 1.90237 1.91323 2.10909 2.08053 2.09343 2.11895 2.09231 2.07192 2.10202 2.09582 2.08532 2.11528 2.08982 2.07733 2.11756 2.09153 2.07394 2.09529 2.08222 2.10568 2.10464 2.08483 2.09243 2.10413 2.08820 2.09068 2.11001 2.10951 2.06362 2.09023 2.11692 2.07601 2.06999 2.08470 2.12849 2.15132 2.08528 2.04658 1.95673 1.91502 1.95664 1.87353 1.88431 1.87386 1.92433 1.92534 1.92503 1.88237 1.88043 1.92539 0.05651 -3.08265 -3.02149 0.12253 -0.10001 3.05981 2.98016 -0.14321 0.15728 2.23732 -1.94170 -2.92443 -0.84439 1.25978 -0.02304 3.13316 3.10032 -0.02667 -0.03227 3.10653 3.12766 -0.01673 -3.13809 0.00168 0.00395 -3.13946 -0.00665 3.13568 3.14105 0.00020 0.01491 -3.12433 -3.13258 0.01136 -0.01631 2.06091 -2.09093 3.13140 -1.07457 1.05677 3.13410 -0.00466 -0.00904 3.13025 3.05891 -0.09304 0.21148 -2.94048 -0.03272 3.11108 3.11381 -0.02557 0.02735 -3.11671 -3.08719 0.05194 -0.06449 3.10990 3.04979 -0.05900 -3.12667 0.02994 0.04216 -3.08443 -2.04356 1.12071 1.10050 -2.01841 0.02045 -3.10187 3.12733 0.00502 0.03188 -3.11770 -3.07553 0.05807 0.05897 -3.10102 -3.10075 0.02245 3.11137 -0.02404 -0.01142 3.13635 3.10785 -0.04976 -0.01506 3.11051 -3.12328 0.00324 0.00342 3.12994 3.13556 0.03611 -0.02801 -3.12746 3.12628 0.00423 0.00678 -3.11527 0.01258 3.13666 -3.12118 0.00290 3.13591 -0.00389 0.00986 -3.12994 3.09691 -0.02704 -0.03087 3.12837 -0.00705 -3.14058 3.12845 -0.00507 -3.12491 0.00866 0.01491 -3.13470 0.01611 -3.07079 3.11586 0.02896 0.02634 -3.13524 -3.13460 -0.01300 -3.12648 0.00718 0.01230 -3.13723 -3.13478 0.01691 -0.04811 3.10357 3.11381 -0.03788 -0.00776 3.12374 -0.00623 3.13460 -3.14008 0.00076 1.06678 -3.13637 -1.05597 -2.07405 0.00599 2.08639</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000047 0.000009 0.005862 0.000755</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">-6.638848e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 21 22 23 23 24 24 25 26 26 27 27 29 29 30 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">9 12 19 17 25 45 21 48 49 30 31 33 25 31 28 57 58 31 59 60 9 10 13 14 11 15 12 18 16 17 34 23 24 20 35 21 36 20 22 37 38 39 40 41 22 42 26 43 27 44 29 28 46 28 47 30 50 32 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.3766 1.4282 1.4926 1.4256 1.373 1.0241 1.3744 1.0186 1.0184 1.4121 1.4012 1.4867 1.3638 1.3499 1.3858 1.0188 1.0188 1.362 1.017 1.024 1.4433 1.4445 1.4319 1.4868 1.4417 1.4326 1.4417 1.4323 1.4126 1.3999 1.0873 1.423 1.4263 1.39 1.092 1.4209 1.0912 1.4358 1.3873 1.0926 1.0953 1.1015 1.1029 1.0973 1.4398 1.0951 1.4061 1.0957 1.402 1.0963 1.4395 1.4316 1.0964 1.4318 1.0956 1.3877 1.092 1.5049 1.1057 1.1 1.1056 1.0953 1.1046 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">9 9 12 17 17 25 21 21 48 30 30 31 25 28 28 57 31 31 59 9 9 10 1 1 8 8 8 11 10 10 12 1 1 11 8 8 17 9 9 23 10 10 20 12 12 21 2 2 13 11 11 22 1 1 1 38 38 39 15 15 17 3 3 16 18 18 21 14 14 26 14 14 27 2 2 5 23 23 28 24 24 28 6 6 26 25 25 30 4 4 29 4 4 5 30 30 30 51 51 52 4 4 4 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">12 19 19 25 45 45 48 49 49 31 33 33 31 57 58 58 59 60 60 10 13 13 8 14 14 11 15 15 12 18 18 11 16 16 17 34 34 23 24 24 20 35 35 21 36 36 13 20 20 22 37 37 38 39 40 39 40 40 17 41 41 16 22 22 21 42 42 26 43 43 27 44 44 5 29 29 28 46 46 28 47 47 26 27 27 30 50 50 29 32 32 5 7 7 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">122.7552 120.3956 116.7549 131.1109 114.1004 114.7815 121.0204 121.8201 117.1595 118.787 122.2763 118.9358 118.9357 120.5199 120.711 116.715 124.0345 117.0523 118.9124 119.8761 119.5831 120.5223 119.5226 119.4791 120.9981 119.2255 117.6062 123.1397 119.7213 123.1593 117.1107 118.6349 120.2193 121.1373 120.2047 120.2906 119.4992 120.7146 121.2177 118.0551 121.2994 120.3452 118.3539 120.4635 121.2978 118.2326 124.5522 116.0074 119.4352 122.1248 119.7203 118.154 109.652 108.9191 110.6446 108.9871 108.9975 109.6169 120.8444 119.2047 119.9434 121.408 119.8803 118.7116 120.438 120.0818 119.4787 121.1951 119.7378 119.0239 121.3242 119.837 118.8296 120.0527 119.3016 120.6456 120.5869 119.4529 119.8865 120.5587 119.6455 119.7859 120.8939 120.8668 118.2367 119.7621 121.2907 118.9458 118.6014 119.4448 121.9539 123.262 119.4781 117.2597 112.1131 109.7225 112.1081 107.3466 107.9623 107.3626 110.2542 110.3065 110.3024 107.8485 107.7456 110.318</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">12 12 19 19 9 9 19 19 9 9 9 12 12 12 25 25 45 45 17 17 45 45 48 48 49 49 31 31 33 33 30 30 33 33 30 30 30 31 31 31 31 31 25 25 57 57 58 58 59 59 60 60 10 10 13 13 9 9 13 13 9 9 10 10 1 1 8 8 8 8 15 15 8 8 11 11 10 10 18 18 10 10 12 12 1 1 11 11 8 8 34 34 9 9 24 24 9 9 23 23 10 10 35 35 12 12 36 36 2 2 13 13 11 11 37 37 3 3 16 16 14 14 43 43 14 14 44 44 2 2 5 5 23 23 46 46 24 24 47 47 25 25 50 50 4 4 4 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">9 9 9 9 12 12 12 12 19 19 19 19 19 19 17 17 17 17 25 25 25 25 21 21 21 21 30 30 30 30 31 31 31 31 33 33 33 33 33 33 25 25 31 31 28 28 28 28 31 31 31 31 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 18 18 18 18 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 28 28 28 28 30 30 30 30 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">8 14 8 14 11 16 11 16 38 39 40 38 39 40 13 20 13 20 5 29 5 29 16 22 16 22 29 32 29 32 5 7 5 7 54 55 56 54 55 56 2 29 4 7 26 27 26 27 4 5 4 5 1 14 1 14 11 15 11 15 17 34 17 34 23 24 23 24 12 18 12 18 20 35 20 35 1 16 1 16 22 37 22 37 21 36 21 36 2 20 2 20 26 43 26 43 27 44 27 44 17 41 17 41 3 22 3 22 15 41 15 41 21 42 21 42 18 42 18 42 28 46 28 46 28 47 28 47 30 50 30 50 6 27 6 27 6 26 6 26 4 32 4 32 51 52 53 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">3.2382 -176.6171 -173.1163 7.0283 -5.7368 175.3042 170.742 -8.217 9.007 128.1902 -111.2531 -167.5599 -48.3767 72.18 -1.3237 179.5135 177.6319 -1.531 -1.8502 177.9809 179.2 -0.9689 -179.7959 0.0996 0.2298 -179.8747 -0.3546 179.6899 180.0054 0.0499 0.8216 -179.0355 -179.5262 0.6167 -0.8181 118.1878 -119.6941 179.5425 -61.4517 60.6664 179.5775 -0.2514 -0.5067 179.3534 175.244 -5.3487 12.0755 -168.5172 -1.9421 178.1923 178.3994 -1.4662 1.5729 -178.574 -176.8727 2.9804 -3.7003 178.183 174.7305 -3.3861 -179.1565 1.704 2.4081 -176.7314 -117.0872 64.2264 63.0596 -115.6267 1.1705 -177.7211 179.1773 0.2857 1.8371 -178.6168 -176.1999 3.3462 3.3859 -177.6651 -177.6565 1.2925 178.26 -1.382 -0.6586 179.6994 178.0661 -2.8533 -0.8665 178.2142 -178.9355 0.2006 0.2108 179.3469 179.664 2.0766 -1.609 -179.1964 179.1065 0.2224 0.3862 -178.4979 0.7177 179.7217 -178.8372 0.1668 179.6731 -0.2236 0.5648 -179.332 177.4297 -1.567 -1.7786 179.2247 -0.4042 -179.9404 179.2432 -0.293 -179.041 0.498 0.8573 -179.6037 0.9312 -175.9447 178.5354 1.6596 1.5144 -179.6288 -179.5905 -0.7338 -179.1464 0.4025 0.6837 -179.7674 -179.6138 0.9636 -2.7514 177.826 178.4058 -2.1715 -0.4493 178.9734 -0.3577 179.5966 -179.9171 0.0371 61.0448 -179.7759 -60.5798 -118.9091 0.2702</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.8460"
                                 y3="-0.9978"
                                 z3="-0.0720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.9999"
                                 y3="2.6246"
                                 z3="0.1505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="7.5523"
                                 y3="-0.0743"
                                 z3="-0.0898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.4096"
                                 y3="0.3593"
                                 z3="0.0580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.1171"
                                 y3="0.5861"
                                 z3="0.6653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.0420"
                                 y3="-5.0255"
                                 z3="-0.1872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.2897"
                                 y3="-1.4033"
                                 z3="1.1429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.1529" y3="0.6572" z3="0.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5517"
                                 y3="-0.6718"
                                 z3="-0.0416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1406"
                                 y3="1.6682"
                                 z3="0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.5222"
                                 y3="1.2846"
                                 z3="0.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.8389"
                                 y3="-0.0932"
                                 z3="-0.0437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2132"
                                 y3="0.9825"
                                 z3="0.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6287"
                                 y3="-1.7918"
                                 z3="-0.0793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.6832"
                                 y3="3.0072"
                                 z3="0.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.1690"
                                 y3="-0.5385"
                                 z3="-0.0800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.6263"
                                 y3="2.3097"
                                 z3="0.1188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.6162"
                                 y3="2.1836"
                                 z3="0.0488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.1910"
                                 y3="-2.4366"
                                 z3="-0.1417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.3218"
                                 y3="3.3223"
                                 z3="0.1521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.2166"
                                 y3="0.3753"
                                 z3="-0.0519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.9408"
                                 y3="1.7354"
                                 z3="0.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.1724"
                                 y3="-2.2725"
                                 z3="-1.3038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.2031"
                                 y3="-2.3784"
                                 z3="1.1098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.1625"
                                 y3="1.8290"
                                 z3="0.1287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.7159"
                                 y3="-3.3476"
                                 z3="-1.3396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.6851"
                                 y3="-3.4534"
                                 z3="1.0739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.1446"
                                 y3="-3.9379"
                                 z3="-0.1507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.3020"
                                 y3="2.3755"
                                 z3="-0.4505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.4438"
                                 y3="1.5903"
                                 z3="-0.4702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.2749"
                                 y3="-0.1008"
                                 z3="0.5993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.7058"
                                 y3="2.1040"
                                 z3="-1.0736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.6152"
                                 y3="-0.4713"
                                 z3="0.0381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.9461"
                                 y3="0.1889"
                                 z3="-0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.3837"
                                 y3="3.8380"
                                 z3="0.1500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.4415"
                                 y3="-1.5878"
                                 z3="-0.1306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.4580"
                                 y3="3.2578"
                                 z3="0.0989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.3845"
                                 y3="-3.1616"
                                 z3="-0.1645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.7624"
                                 y3="-2.5960"
                                 z3="-1.0631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.7849"
                                 y3="-2.6782"
                                 z3="0.7470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.0216"
                                 y3="4.3660"
                                 z3="0.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.7468"
                                 y3="2.4647"
                                 z3="0.0350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.4975"
                                 y3="-1.8226"
                                 z3="-2.2387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.5521"
                                 y3="-2.0114"
                                 z3="2.0719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.1906"
                                 y3="3.6219"
                                 z3="0.1932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.0667"
                                 y3="-3.7159"
                                 z3="-2.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.0124"
                                 y3="-3.9044"
                                 z3="2.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.3118"
                                 y3="0.5932"
                                 z3="-0.0675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.7532"
                                 y3="-1.0644"
                                 z3="-0.1350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.2977"
                                 y3="3.3756"
                                 z3="-0.8714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.5041"
                                 y3="2.1596"
                                 z3="-0.3268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.5705"
                                 y3="3.1206"
                                 z3="-1.4607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.0149"
                                 y3="1.4868"
                                 z3="-1.9230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.4817"
                                 y3="-0.0034"
                                 z3="-0.4224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.3902"
                                 y3="-1.3801"
                                 z3="-0.5291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.8798"
                                 y3="-0.7082"
                                 z3="1.0735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.3555"
                                 y3="-5.4522"
                                 z3="0.6746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.3773"
                                 y3="-5.3755"
                                 z3="-1.0748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.1094"
                                 y3="-1.9910"
                                 z3="1.1364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-3.4331"
                                 y3="-1.7563"
                                 z3="1.5497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a60" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.3250999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27N7/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16/h4-14,30H,27-29H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,19,23,24,26,27,22,20,18,15,29,16,13,30,14,28,21,17,10,11,8,12,25,9,31,6,3,7,2,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2/rA:60NNNNN2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s10;s1s11;s8;s9;s10;s12;s2s13;s11;s1;s15s17;s3s16;s18s21;s14;s14;s2s5;s23;s24;s6s26s27;s25;s4s29;s4s5s7;s30;s4;s13;s15;s16;s18;s19;s19;s19;s20;s22;s23;s24;s2;s26;s27;s3;s3;s29;s32;s32;s32;s33;s33;s33;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2241024 0.0755697 0.0585469</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.18169 -14.17637 -10.25740 -10.21608 -10.19896 -10.16395 -10.15719 -10.15301 -10.14593 -10.13599 -10.13430 -10.12927 -10.12070 -10.11748 -10.11696 -10.11127 -10.10989 -10.10698 -10.10251 -10.09862 -10.09351 -10.09075 -10.08905 -10.08824 -10.08717 -10.08398 -10.07951 -10.07793 -1.20811 -1.14943 -1.11876 -1.08043 -1.05328 -1.02104 -1.01573 -1.00175 -0.98114 -0.97039 -0.95543 -0.93665 -0.91132 -0.90780 -0.89501 -0.88908 -0.86646 -0.86247 -0.85796 -0.84797 -0.84205 -0.81625 -0.79945 -0.78680 -0.77537 -0.75267 -0.74870 -0.73825 -0.72598 -0.72152 -0.70664 -0.70105 -0.69571 -0.68439 -0.68392 -0.67869 -0.66797 -0.65949 -0.65498 -0.65102 -0.64947 -0.63609 -0.63254 -0.62468 -0.62004 -0.60809 -0.60070 -0.59623 -0.59545 -0.59483 -0.58735 -0.58226 -0.58131 -0.58019 -0.57610 -0.57194 -0.56986 -0.55911 -0.55624 -0.55376 -0.54821 -0.54421 -0.53029 -0.52470 -0.52236 -0.51933 -0.51564 -0.51451 -0.50605 -0.49232 -0.49010 -0.48690 -0.46708 -0.45819 -0.45225 -0.43977 -0.43545 -0.41455 -0.40605 -0.40154 -0.35915 -0.35561</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="269">-0.29911 -0.29388 -0.27218 -0.24118 -0.22458 -0.21955 -0.20500 -0.19129 -0.16767 -0.15868 -0.15469 -0.14428 -0.12997 -0.12005 -0.11733 -0.10671 -0.10501 -0.09962 -0.09552 -0.09213 -0.09187 -0.08739 -0.08275 -0.07650 -0.07201 -0.06708 -0.06675 -0.06369 -0.05913 -0.05668 -0.05368 -0.04718 -0.04126 -0.03730 -0.03417 -0.03083 -0.02808 -0.02638 -0.02206 -0.01952 -0.01663 -0.01379 -0.01264 -0.00318 -0.00080 0.00099 0.00577 0.00786 0.01277 0.01524 0.02367 0.03026 0.03182 0.03723 0.04236 0.04659 0.04846 0.04982 0.05398 0.05854 0.06264 0.06422 0.07465 0.07692 0.07959 0.08164 0.08626 0.08818 0.08936 0.09545 0.10023 0.10224 0.10787 0.11164 0.11564 0.11789 0.12160 0.12635 0.12786 0.13353 0.13620 0.14125 0.14407 0.14483 0.14857 0.15458 0.15584 0.15930 0.16254 0.17201 0.17369 0.17436 0.17945 0.18332 0.18705 0.18779 0.19388 0.19891 0.20206 0.20290 0.20816 0.21334 0.21664 0.21853 0.22283 0.22548 0.23199 0.23437 0.23684 0.24085 0.24382 0.25390 0.25950 0.26444 0.26637 0.26887 0.27410 0.27718 0.28013 0.28518 0.29225 0.29961 0.30274 0.31012 0.31281 0.31884 0.32208 0.33285 0.33569 0.33898 0.34696 0.35146 0.35737 0.36719 0.37307 0.37632 0.38034 0.39032 0.39785 0.40148 0.41178 0.42298 0.42437 0.43849 0.44305 0.44679 0.45091 0.46975 0.47464 0.47764 0.48134 0.49192 0.49677 0.49770 0.51327 0.51653 0.53140 0.53322 0.55292 0.56404 0.56477 0.57463 0.58715 0.58954 0.59860 0.61993 0.63379 0.63935 0.64007 0.64491 0.66314 0.67489 0.68168 0.68529 0.69364 0.70169 0.71995 0.73277 0.73844 0.74660 0.74950 0.75810 0.76824 0.77233 0.78321 0.78935 0.79406 0.80232 0.80937 0.82874 0.83244 0.83676 0.83910 0.84141 0.85243 0.86281 0.86712 0.87664 0.88375 0.88695 0.90912 0.92702 0.93847 0.94573 0.94905 0.95337 0.96143 0.98181 0.98329 0.99751 1.00537 1.01074 1.02361 1.04402 1.04957 1.05976 1.07922 1.08496 1.09359 1.11248 1.12638 1.12908 1.13499 1.16910 1.18997 1.20957 1.21362 1.22521 1.24662 1.28675 1.29815 1.31305 1.31649 1.35126 1.37248 1.41122 22.08096 22.13693 22.21877 22.24638 22.26422 22.29132 22.34112 22.34328 22.37707 22.38913 22.40619 22.41115 22.41581 22.42927 22.44423 22.47221 22.50258 22.52527 22.52903 22.53795 22.54653 22.58071 22.58881 22.61805 22.63511 22.66258 31.22847 31.26038 31.30012 31.31472 31.32771 31.33325 31.34939</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="384">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="384">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="cc:eigenvalues" size="384">-14.31061 -14.28261 -14.25023 -14.24563 -14.22961 -14.18169 -14.17637 -10.25740 -10.21608 -10.19896 -10.16395 -10.15719 -10.15301 -10.14593 -10.13599 -10.13430 -10.12927 -10.12070 -10.11748 -10.11696 -10.11127 -10.10989 -10.10698 -10.10251 -10.09862 -10.09351 -10.09075 -10.08905 -10.08824 -10.08717 -10.08398 -10.07951 -10.07793 -1.20811 -1.14943 -1.11876 -1.08043 -1.05328 -1.02104 -1.01573 -1.00175 -0.98114 -0.97039 -0.95543 -0.93665 -0.91132 -0.90780 -0.89501 -0.88908 -0.86646 -0.86247 -0.85796 -0.84797 -0.84205 -0.81625 -0.79945 -0.78680 -0.77537 -0.75267 -0.74870 -0.73825 -0.72598 -0.72152 -0.70664 -0.70105 -0.69571 -0.68439 -0.68392 -0.67869 -0.66797 -0.65949 -0.65498 -0.65102 -0.64947 -0.63609 -0.63254 -0.62468 -0.62004 -0.60809 -0.60070 -0.59623 -0.59545 -0.59483 -0.58735 -0.58226 -0.58131 -0.58019 -0.57610 -0.57194 -0.56986 -0.55911 -0.55624 -0.55376 -0.54821 -0.54421 -0.53029 -0.52470 -0.52236 -0.51933 -0.51564 -0.51451 -0.50605 -0.49232 -0.49010 -0.48690 -0.46708 -0.45819 -0.45225 -0.43977 -0.43545 -0.41455 -0.40605 -0.40154 -0.35915 -0.35561 -0.29911 -0.29388 -0.27218 -0.24118 -0.22458 -0.21955 -0.20500 -0.19129 -0.16767 -0.15868 -0.15469 -0.14428 -0.12997 -0.12005 -0.11733 -0.10671 -0.10501 -0.09962 -0.09552 -0.09213 -0.09187 -0.08739 -0.08275 -0.07650 -0.07201 -0.06708 -0.06675 -0.06369 -0.05913 -0.05668 -0.05368 -0.04718 -0.04126 -0.03730 -0.03417 -0.03083 -0.02808 -0.02638 -0.02206 -0.01952 -0.01663 -0.01379 -0.01264 -0.00318 -0.00080 0.00099 0.00577 0.00786 0.01277 0.01524 0.02367 0.03026 0.03182 0.03723 0.04236 0.04659 0.04846 0.04982 0.05398 0.05854 0.06264 0.06422 0.07465 0.07692 0.07959 0.08164 0.08626 0.08818 0.08936 0.09545 0.10023 0.10224 0.10787 0.11164 0.11564 0.11789 0.12160 0.12635 0.12786 0.13353 0.13620 0.14125 0.14407 0.14483 0.14857 0.15458 0.15584 0.15930 0.16254 0.17201 0.17369 0.17436 0.17945 0.18332 0.18705 0.18779 0.19388 0.19891 0.20206 0.20290 0.20816 0.21334 0.21664 0.21853 0.22283 0.22548 0.23199 0.23437 0.23684 0.24085 0.24382 0.25390 0.25950 0.26444 0.26637 0.26887 0.27410 0.27718 0.28013 0.28518 0.29225 0.29961 0.30274 0.31012 0.31281 0.31884 0.32208 0.33285 0.33569 0.33898 0.34696 0.35146 0.35737 0.36719 0.37307 0.37632 0.38034 0.39032 0.39785 0.40148 0.41178 0.42298 0.42437 0.43849 0.44305 0.44679 0.45091 0.46975 0.47464 0.47764 0.48134 0.49192 0.49677 0.49770 0.51327 0.51653 0.53140 0.53322 0.55292 0.56404 0.56477 0.57463 0.58715 0.58954 0.59860 0.61993 0.63379 0.63935 0.64007 0.64491 0.66314 0.67489 0.68168 0.68529 0.69364 0.70169 0.71995 0.73277 0.73844 0.74660 0.74950 0.75810 0.76824 0.77233 0.78321 0.78935 0.79406 0.80232 0.80937 0.82874 0.83244 0.83676 0.83910 0.84141 0.85243 0.86281 0.86712 0.87664 0.88375 0.88695 0.90912 0.92702 0.93847 0.94573 0.94905 0.95337 0.96143 0.98181 0.98329 0.99751 1.00537 1.01074 1.02361 1.04402 1.04957 1.05976 1.07922 1.08496 1.09359 1.11248 1.12638 1.12908 1.13499 1.16910 1.18997 1.20957 1.21362 1.22521 1.24662 1.28675 1.29815 1.31305 1.31649 1.35126 1.37248 1.41122 22.08096 22.13693 22.21877 22.24638 22.26422 22.29132 22.34112 22.34328 22.37707 22.38913 22.40619 22.41115 22.41581 22.42927 22.44423 22.47221 22.50258 22.52527 22.52903 22.53795 22.54653 22.58071 22.58881 22.61805 22.63511 22.66258 31.22847 31.26038 31.30012 31.31472 31.32771 31.33325 31.34939</array>
                     <matrix cols="384"
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                               id="mol.l202.orient"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.204613"
                                 y3="-2.205719"
                                 z3="-1.124602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.483337"
                                 y3="-2.761296"
                                 z3="1.152759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.148438"
                                 y3="1.856568"
                                 z3="-0.278674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.140337"
                                 y3="-3.254972"
                                 z3="-1.102988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.463198"
                                 y3="-3.794581"
                                 z3="1.196905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.282368"
                                 y3="-4.080572"
                                 z3="0.057915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.410687"
                                 y3="2.548656"
                                 z3="-0.279339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.591863"
                                 y3="1.827321"
                                 z3="-0.177956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.25883"
                                 y3="-0.192822"
                                 z3="-0.10398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.937698"
                                 y3="2.500679"
                                 z3="-0.164833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.731668"
                                 y3="-0.432121"
                                 z3="0.027883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.931994"
                                 y3="0.050425"
                                 z3="-0.099557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.421335"
                                 y3="3.760034"
                                 z3="-0.482347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.630688"
                                 y3="-1.504282"
                                 z3="0.451491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.376639"
                                 y3="3.296129"
                                 z3="-0.234621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.608026"
                                 y3="-3.206035"
                                 z3="-0.227005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.228132"
                                 y3="-2.647836"
                                 z3="-0.738743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.845054"
                                 y3="-2.83446"
                                 z3="1.011657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.030301"
                                 y3="4.254826"
                                 z3="-0.588618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.730142"
                                 y3="2.68244"
                                 z3="0.075273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.100253"
                                 y3="-1.605176"
                                 z3="-2.035084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.100207"
                                 y3="-2.571256"
                                 z3="2.03887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.114372"
                                 y3="3.594086"
                                 z3="-0.435319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.728209"
                                 y3="-3.47168"
                                 z3="-2.002741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.562983"
                                 y3="-4.399701"
                                 z3="2.104819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.385688"
                                 y3="0.93165"
                                 z3="0.484709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.970304"
                                 y3="-0.75033"
                                 z3="0.626688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.460651"
                                 y3="3.637117"
                                 z3="-0.351054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.49111"
                                 y3="2.306544"
                                 z3="0.772481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.808724"
                                 y3="3.589766"
                                 z3="-0.249988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.573308"
                                 y3="2.17669"
                                 z3="-1.009404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.632812"
                                 y3="0.190358"
                                 z3="0.038755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.801872"
                                 y3="-1.114356"
                                 z3="-0.838025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.709455"
                                 y3="-1.008803"
                                 z3="0.969721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.24344"
                                 y3="-5.75001"
                                 z3="0.883758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.651777"
                                 y3="-5.435378"
                                 z3="-0.772571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.975473"
                                 y3="-2.167304"
                                 z3="0.062167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-3.235511"
                                 y3="-1.960396"
                                 z3="-0.076991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a60" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.3250999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27N7/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16/h4-14,30H,27-29H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,19,23,24,26,27,22,20,18,15,29,16,13,30,14,28,21,17,10,11,8,12,25,9,31,6,3,7,2,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2/rA:60NNNNN2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s10;s1s11;s8;s9;s10;s12;s2s13;s11;s1;s15s17;s3s16;s18s21;s14;s14;s2s5;s23;s24;s6s26s27;s25;s4s29;s4s5s7;s30;s4;s13;s15;s16;s18;s19;s19;s19;s20;s22;s23;s24;s2;s26;s27;s3;s3;s29;s32;s32;s32;s33;s33;s33;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2165806 0.0733381 0.0558892</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= 361 361 363 363 363 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 163509 LenC2= 24854 LenP2D= 74056.</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= 384 RedAO= T EigKep= 2.08D-04 NBF= 384</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</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= 361 361 361 361 361 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.45917937784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.53762969614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078450318295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.49228674744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045342948695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1386.84953374529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.642753002154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1386.84914037012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000393375165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.97083365097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.878306719156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.59274092923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.621907278259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.07616765783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.516573271392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.73170811738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.655540459547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.91653062148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184822504101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94018661414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023655992661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94598371107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005797096924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94639487560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411164534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94652033898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125463375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94652921619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008877214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94653096757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001751383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94653115298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94653116581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94653116932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94653116972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.94653116983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</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">-1387.94653117</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.383199242549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.646749396226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.641918802176e+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=      465646 IEndB=      465646 NGot=   402653184 MDV=   402352019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402352019 LenY=   402204122</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">-3.76451086e+00 -3.86580976e-01 -2.51429375e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029250768 -0.047071077 -0.001776629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017886315 0.002264836 -0.000073351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030682300 0.010974791 0.000976634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036274074 -0.011282777 -0.005957874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006314004 -0.008439384 -0.003850309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011010831 0.020419849 0.001127380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002213723 0.038373038 -0.015554727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009771181 0.013268547 0.000026630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005315030 -0.017827658 -0.000950634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010948959 0.016574154 0.001182030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002005505 0.013556184 0.000769783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046831848 0.012977003 0.000001831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009370480 -0.004247944 -0.003559753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008784594 0.011239175 0.001319209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242094 0.012657607 0.000144219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126411 -0.009827829 -0.000408429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025990525 -0.034504384 0.006057050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013189353 0.005350607 0.000141565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021836574 -0.007907040 -0.000550525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026071525 0.018929104 0.001674146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049082782 -0.029468590 -0.002007713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018040476 0.037214391 0.001860477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008636425 -0.004912135 -0.013301842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007491718 -0.004360522 0.012853222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059133925 0.015416075 0.009905453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005187404 0.007592325 -0.020106850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003790897 0.006335005 0.020529776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031529843 -0.039750981 -0.001897746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021533622 0.007420482 -0.002860865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004571236 0.056787640 -0.022524963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038902555 -0.069531871 0.039503500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195361 0.007467257 -0.003865292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027866 -0.016533152 0.006215055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003029031 -0.004290666 0.002849256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004188552 0.001938659 -0.000133642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002868946 -0.003501530 -0.000126480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003061636 0.003985798 0.000208705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011673502 0.007326512 0.000466667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006937185 -0.002312028 -0.001179444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007017302 -0.002418950 0.000811934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001292297 0.006240171 0.000327848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003944640 0.003317369 0.000098070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002232657 0.002988316 -0.004450282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002381965 0.002734056 0.004573053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002602973 0.007593189 -0.005991138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001972731 -0.003040503 -0.004605142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184319 -0.004200063 0.004820315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005905138 0.001436704 -0.000017075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004553213 -0.004485071 -0.000276086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001963476 0.001891939 -0.002895362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007541890 -0.001174987 0.001970451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002351549 0.002195609 -0.000214206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006211392 -0.003563412 -0.004076035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356163 0.005654599 -0.002235225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002651399 -0.007588075 -0.001869083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004626506 -0.004644390 0.004809794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266139 -0.005537350 0.001943572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001828008 -0.004762710 -0.002644267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005297204 -0.004566128 0.000834020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007651813 -0.000369784 0.001959325</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069531871</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015443009</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00387666333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388689676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010233429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388688933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388691017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388691796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388691968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388691971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388691966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1388.00388692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.381153047695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.554809676056e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.597534499131e+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=      465646 IEndB=      465646 NGot=   402653184 MDV=   402352019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402352019 LenY=   402204122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="384">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384</array>
                     <array dataType="xsd:string" dictRef="x:label" size="384">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="384">-14.292797 -14.280203 -14.259266 -14.243094 -14.214939 -14.195532 -14.192557 -10.249034 -10.212656 -10.191354 -10.174020 -10.155667 -10.152250 -10.148410 -10.145713 -10.145515 -10.127607 -10.124214 -10.123643 -10.120049 -10.112692 -10.112046 -10.106076 -10.102888 -10.100811 -10.100682 -10.100504 -10.099521 -10.094666 -10.091341 -10.090710 -10.089797 -10.089710 -1.168305 -1.113436 -1.110255 -1.071812 -1.043547 -1.031173 -1.030222 -0.988974 -0.971042 -0.954336 -0.948184 -0.923609 -0.900116 -0.884267 -0.882589 -0.875130 -0.866905 -0.858790 -0.849428 -0.841463 -0.820100 -0.805661 -0.788251 -0.781008 -0.767488 -0.748748 -0.743678 -0.738808 -0.724565 -0.716836 -0.702599 -0.691606 -0.682919 -0.677120 -0.668226 -0.664774 -0.660292 -0.657624 -0.653032 -0.650064 -0.643665 -0.642612 -0.621828 -0.617472 -0.603907 -0.598802 -0.596244 -0.592172 -0.588048 -0.582146 -0.579335 -0.579036 -0.576765 -0.575680 -0.575194 -0.570349 -0.564883 -0.561680 -0.554934 -0.549341 -0.547153 -0.544062 -0.530409 -0.527501 -0.525401 -0.520192 -0.510123 -0.508293 -0.498564 -0.490544 -0.487166 -0.479343 -0.466701 -0.459291 -0.441257 -0.434236 -0.429415 -0.418082 -0.407652 -0.403278 -0.368648 -0.358105 -0.296782 -0.285879 -0.259204 -0.240001 -0.230854 -0.227399 -0.217023 -0.191659 -0.174918 -0.152709 -0.151908 -0.140263 -0.135885 -0.119135 -0.116103 -0.108005 -0.103913 -0.102421 -0.100913 -0.098459 -0.093717 -0.092533 -0.087412 -0.080402 -0.074916 -0.071407 -0.069854 -0.066815 -0.063555 -0.054380 -0.053123 -0.050628 -0.045910 -0.041719 -0.033856 -0.033387 -0.029861 -0.026289 -0.025092 -0.022459 -0.016531 -0.015911 -0.013840 -0.009034 -0.004360 -0.002619 -0.001532 0.009020 0.014890 0.016157 0.018644 0.024940 0.026099 0.028645 0.035581 0.039520 0.046753 0.052576 0.055622 0.056805 0.060448 0.068483 0.069709 0.076295 0.077956 0.081166 0.084243 0.087673 0.090390 0.097030 0.101537 0.103483 0.104563 0.108335 0.109996 0.116144 0.118129 0.121177 0.128999 0.131871 0.133636 0.137659 0.139805 0.140722 0.148533 0.149379 0.156346 0.161838 0.164055 0.165532 0.166982 0.171967 0.174643 0.178101 0.180141 0.181857 0.184998 0.186915 0.193223 0.198508 0.202452 0.208514 0.209754 0.211295 0.216619 0.219921 0.221266 0.226215 0.226778 0.228426 0.234065 0.236745 0.246301 0.250891 0.253930 0.257679 0.263285 0.266163 0.275264 0.276013 0.279603 0.286919 0.294848 0.297019 0.302059 0.307519 0.307989 0.319836 0.325393 0.333773 0.334360 0.340635 0.350431 0.357298 0.360335 0.371975 0.374042 0.382222 0.386842 0.397969 0.402314 0.412086 0.417956 0.425728 0.431255 0.442453 0.444124 0.457249 0.461344 0.470728 0.474462 0.479244 0.483787 0.495119 0.502105 0.503078 0.522024 0.527985 0.549322 0.558573 0.562829 0.577943 0.586377 0.591928 0.605239 0.619512 0.626116 0.630026 0.640022 0.652133 0.669867 0.672696 0.684161 0.687175 0.697065 0.704963 0.723287 0.726424 0.736716 0.744006 0.752385 0.761868 0.763363 0.767682 0.779451 0.788625 0.791960 0.802522 0.806544 0.824443 0.832032 0.836104 0.840394 0.843052 0.851043 0.863472 0.872723 0.886329 0.894728 0.904158 0.919401 0.925191 0.928874 0.929728 0.943674 0.963220 0.968543 0.975330 0.990066 1.000090 1.010040 1.017734 1.024580 1.033656 1.044446 1.049526 1.071625 1.078545 1.086611 1.116694 1.128342 1.132601 1.144941 1.172513 1.189632 1.211144 1.214999 1.239921 1.256845 1.281903 1.291818 1.307912 1.328459 1.333843 1.376283 1.403003 22.080252 22.141697 22.216404 22.237093 22.269598 22.306707 22.341086 22.349017 22.366821 22.376891 22.391124 22.395725 22.402981 22.427652 22.435467 22.453875 22.497816 22.505323 22.513722 22.525123 22.537930 22.561348 22.573403 22.591955 22.595843 22.630509 31.241870 31.273144 31.296098 31.305694 31.312358 31.325234 31.357167</array>
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                        y3="-1.11435611"
                        z3="-0.83802452"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.70945472"
                        y3="-1.00880286"
                        z3="0.96972136"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.24343966"
                        y3="-5.75001047"
                        z3="0.88375846"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.65177741"
                        y3="-5.43537828"
                        z3="-0.77257098"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.97547271"
                        y3="-2.16730424"
                        z3="0.06216709"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.23551133"
                        y3="-1.96039552"
                        z3="-0.07699106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a60" order="S"/>
                  <bond atomRefs2="a7 a59" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.3250999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H27N7/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16/h4-14,30H,27-29H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,19,23,24,26,27,22,20,18,15,29,16,13,30,14,28,21,17,10,11,8,12,25,9,31,6,3,7,2,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2/rA:60NNNNN2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s10;s1s11;s8;s9;s10;s12;s2s13;s11;s1;s15s17;s3s16;s18s21;s14;s14;s2s5;s23;s24;s6s26s27;s25;s4s29;s4s5s7;s30;s4;s13;s15;s16;s18;s19;s19;s19;s20;s22;s23;s24;s2;s26;s27;s3;s3;s29;s32;s32;s32;s33;s33;s33;s6;s6;s7;s7;/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">000071866</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H27N7)]</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="2"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.97182"
                        y3="-1.12766"
                        z3="0.04757"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.98496"
                        y3="2.58083"
                        z3="-0.36166"/>
                  <atom elementType="N"
                        id="a3"
                        x3="7.66617"
                        y3="0.21066"
                        z3="0.48117"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.5187"
                        y3="0.42021"
                        z3="-0.08383"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.10154"
                        y3="0.49624"
                        z3="-0.19326"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.19699"
                        y3="-5.12142"
                        z3="0.08327"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.1728"
                        y3="-1.55032"
                        z3="-0.03397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.20421"
                        y3="0.53457"
                        z3="-0.17323"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.62905"
                        y3="-0.83879"
                        z3="-0.04486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.18901"
                        y3="1.58935"
                        z3="-0.23791"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.58482"
                        y3="1.2591"
                        z3="-0.09206"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.9788"
                        y3="-0.11571"
                        z3="0.09003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.19396"
                        y3="0.8423"
                        z3="-0.20178"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.63809"
                        y3="-1.94656"
                        z3="-0.00764"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.71494"
                        y3="2.93087"
                        z3="-0.40525"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.33285"
                        y3="-0.46786"
                        z3="0.28472"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.62054"
                        y3="2.16802"
                        z3="-0.34358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.62681"
                        y3="2.24177"
                        z3="-0.09494"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.44284"
                        y3="-2.54388"
                        z3="0.02669"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.35541"
                        y3="3.21422"
                        z3="-0.4643"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.34375"
                        y3="0.53068"
                        z3="0.28696"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.9605"
                        y3="1.90337"
                        z3="0.08244"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.20461"
                        y3="-2.20572"
                        z3="-1.1246"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.48334"
                        y3="-2.7613"
                        z3="1.15276"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.14844"
                        y3="1.85657"
                        z3="-0.27867"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.14034"
                        y3="-3.25497"
                        z3="-1.10299"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.4632"
                        y3="-3.79458"
                        z3="1.19691"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.28237"
                        y3="-4.08057"
                        z3="0.05792"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.41069"
                        y3="2.54866"
                        z3="-0.27934"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.59186"
                        y3="1.82732"
                        z3="-0.17796"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.25883"
                        y3="-0.19282"
                        z3="-0.10398"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.9377"
                        y3="2.50068"
                        z3="-0.16483"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.73167"
                        y3="-0.43212"
                        z3="0.02788"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.93199"
                        y3="0.05043"
                        z3="-0.09956"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.42134"
                        y3="3.76003"
                        z3="-0.48235"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.63069"
                        y3="-1.50428"
                        z3="0.45149"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.37664"
                        y3="3.29613"
                        z3="-0.23462"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.60803"
                        y3="-3.20603"
                        z3="-0.22701"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.22813"
                        y3="-2.64784"
                        z3="-0.73874"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.84505"
                        y3="-2.83446"
                        z3="1.01166"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.0303"
                        y3="4.25483"
                        z3="-0.58862"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.73014"
                        y3="2.68244"
                        z3="0.07527"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.10025"
                        y3="-1.60518"
                        z3="-2.03508"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.10021"
                        y3="-2.57126"
                        z3="2.03887"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.11437"
                        y3="3.59409"
                        z3="-0.43532"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.72821"
                        y3="-3.47168"
                        z3="-2.00274"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.56298"
                        y3="-4.3997"
                        z3="2.10482"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.38569"
                        y3="0.93165"
                        z3="0.48471"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.9703"
                        y3="-0.75033"
                        z3="0.62669"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.46065"
                        y3="3.63712"
                        z3="-0.35105"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.49111"
                        y3="2.30654"
                        z3="0.77248"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.80872"
                        y3="3.58977"
                        z3="-0.24999"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.57331"
                        y3="2.17669"
                        z3="-1.0094"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.63281"
                        y3="0.19036"
                        z3="0.03876"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.80187"
                        y3="-1.11436"
                        z3="-0.83803"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.70946"
                        y3="-1.0088"
                        z3="0.96972"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.24344"
                        y3="-5.75001"
                        z3="0.88376"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-2.65178"
                        y3="-5.43538"
                        z3="-0.77257"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.97547"
                        y3="-2.1673"
                        z3="0.06217"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.23551"
                        y3="-1.9604"
                        z3="-0.07699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a60" order="S"/>
                  <bond atomRefs2="a7 a59" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <formula concise="C 26 H 27 N 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">410.3250999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H27N7/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16/h4-14,30H,27-29H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,19,23,24,26,27,22,20,18,15,29,16,13,30,14,28,21,17,10,11,8,12,25,9,31,6,3,7,2,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2/rA:60NNNNN2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s10;s1s11;s8;s9;s10;s12;s2s13;s11;s1;s15s17;s3s16;s18s21;s14;s14;s2s5;s23;s24;s6s26s27;s25;s4s29;s4s5s7;s30;s4;s13;s15;s16;s18;s19;s19;s19;s20;s22;s23;s24;s2;s26;s27;s3;s3;s29;s32;s32;s32;s33;s33;s33;s6;s6;s7;s7;/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-28463.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=000071866-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">000071866</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000127 0.000029 0.072912 0.022363</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.058264e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3188.1182561734</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">900</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H27N7(2+)</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="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.082145"
                                 y3="1.031591"
                                 z3="0.047585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.901687"
                                 y3="-2.663022"
                                 z3="0.081538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="7.78075"
                                 y3="-0.307349"
                                 z3="-0.335023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.415778"
                                 y3="-0.466387"
                                 z3="-0.160836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.003168"
                                 y3="-0.56479"
                                 z3="0.012546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.064724"
                                 y3="5.053184"
                                 z3="0.115191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.05979"
                                 y3="1.49463"
                                 z3="-0.048444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.301133"
                                 y3="-0.629706"
                                 z3="0.11305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.735928"
                                 y3="0.746217"
                                 z3="0.083334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.27871"
                                 y3="-1.692828"
                                 z3="0.139466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.679683"
                                 y3="-1.363151"
                                 z3="0.054533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.08519"
                                 y3="0.017787"
                                 z3="-0.029566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.098705"
                                 y3="-0.92955"
                                 z3="0.082307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.751655"
                                 y3="1.86054"
                                 z3="0.087477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.793725"
                                 y3="-3.039086"
                                 z3="0.208648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.445933"
                                 y3="0.372649"
                                 z3="-0.163037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.5354"
                                 y3="-2.258754"
                                 z3="0.128364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.716536"
                                 y3="-2.350806"
                                 z3="0.025448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.558995"
                                 y3="2.440644"
                                 z3="0.170778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.431746"
                                 y3="-3.316764"
                                 z3="0.210967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.451786"
                                 y3="-0.630328"
                                 z3="-0.199112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.056371"
                                 y3="-2.010613"
                                 z3="-0.092202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.121744"
                                 y3="2.054705"
                                 z3="1.193996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.634308"
                                 y3="2.747336"
                                 z3="-1.023426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.058883"
                                 y3="-1.927461"
                                 z3="0.011016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.051531"
                                 y3="3.109297"
                                 z3="1.211603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.305709"
                                 y3="3.787472"
                                 z3="-1.029608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.156097"
                                 y3="4.00688"
                                 z3="0.101245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.32385"
                                 y3="-2.610034"
                                 z3="-0.067799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.498214"
                                 y3="-1.876123"
                                 z3="-0.157364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.154159"
                                 y3="0.136002"
                                 z3="-0.066285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.846245"
                                 y3="-2.538597"
                                 z3="-0.251143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.621008"
                                 y3="0.399117"
                                 z3="-0.253387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.829759"
                                 y3="-0.128055"
                                 z3="0.008982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.49371"
                                 y3="-3.876018"
                                 z3="0.253663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.753309"
                                 y3="1.415526"
                                 z3="-0.255838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.457505"
                                 y3="-3.410198"
                                 z3="0.091459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.720305"
                                 y3="3.091011"
                                 z3="0.441615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.32232"
                                 y3="2.491368"
                                 z3="0.963328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.990851"
                                 y3="2.789722"
                                 z3="-0.78212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.098314"
                                 y3="-4.360981"
                                 z3="0.260373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.821825"
                                 y3="-2.793579"
                                 z3="-0.111996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.046545"
                                 y3="1.397659"
                                 z3="2.067584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.275625"
                                 y3="2.609165"
                                 z3="-1.901753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.037919"
                                 y3="-3.678047"
                                 z3="0.087712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.664132"
                                 y3="3.273041"
                                 z3="2.106041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.376388"
                                 y3="4.448896"
                                 z3="-1.900217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.496687"
                                 y3="-1.031356"
                                 z3="-0.363285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.093456"
                                 y3="0.658872"
                                 z3="-0.41118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.380959"
                                 y3="-3.700503"
                                 z3="-0.066019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.371431"
                                 y3="-2.282561"
                                 z3="-1.189832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.724885"
                                 y3="-3.631693"
                                 z3="-0.230887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.504467"
                                 y3="-2.26402"
                                 z3="0.593617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.524365"
                                 y3="-0.215603"
                                 z3="-0.329034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.713006"
                                 y3="1.026228"
                                 z3="0.651289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.568894"
                                 y3="1.033492"
                                 z3="-1.156142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.085083"
                                 y3="5.730954"
                                 z3="-0.645247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.542571"
                                 y3="5.315869"
                                 z3="0.97573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.856452"
                                 y3="2.121618"
                                 z3="-0.128524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-3.122225"
                                 y3="1.895125"
                                 z3="0.046972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a60" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a33 a56" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                        </bondArray>
                        <formula concise="C 26 H 27 N 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">410.3250999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H27N7/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16/h4-14,30H,27-29H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,19,23,24,26,27,22,20,18,15,29,16,13,30,14,28,21,17,10,11,8,12,25,9,31,6,3,7,2,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,31.2/rA:60NNNNN2NNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s10;s1s11;s8;s9;s10;s12;s2s13;s11;s1;s15s17;s3s16;s18s21;s14;s14;s2s5;s23;s24;s6s26s27;s25;s4s29;s4s5s7;s30;s4;s13;s15;s16;s18;s19;s19;s19;s20;s22;s23;s24;s2;s26;s27;s3;s3;s29;s32;s32;s32;s33;s33;s33;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2165806 0.0733381 0.0558892</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= 31878 NPrTT= 163509 LenC2= 24854 LenP2D= 74056.</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= 384 RedAO= T EigKep= 2.08D-04 NBF= 384</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384</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= 360 361 361 361 361 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.53089428861</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.62248225960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091587970994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.61891672523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003565534371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1386.83443108564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.784485639589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1386.83409970345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000331382193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1385.39118033532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.442919368129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.48933220420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.098151868877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.95177373545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.537558468743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.55820861901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.606434883553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.84965987202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291451253015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.96032059212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110660720093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.99841247979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038091887671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00226250059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003850020808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00360609453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001343593936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00383628934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230194809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00387731532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041025985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388204150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004726178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388295166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000910160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388315257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388318392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388318943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388318964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388318976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1388.00388318981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1388.00388319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.381152914198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.554808969083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.597533915522e+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=      466282 IEndB=      466282 NGot=   402653184 MDV=   402351383</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402351383 LenY=   402203486</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652196 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 870000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.09D-14 1.00D-09 XBig12= 3.34D+03 3.85D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.09D-14 1.00D-09 XBig12= 4.01D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.09D-14 1.00D-09 XBig12= 1.88D+00 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.09D-14 1.00D-09 XBig12= 7.74D-04 2.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 4 Test12= 3.09D-14 1.00D-09 XBig12= 6.37D-08 2.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 5 Test12= 3.09D-14 1.00D-09 XBig12= 1.04D-11 2.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.09D-14 1.00D-09 XBig12= 4.27D-15 3.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.82D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 885 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 433.61 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">723.024 -46.534 411.106 -12.958 -11.131 166.689</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1464.949 -143.470 883.093 -46.491 -38.204 306.780</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">PT13096.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 10:21:03 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-14.29280 -14.28021 -14.25927 -14.24310 -14.21494 -14.19552 -14.19256 -10.24904 -10.21266 -10.19136 -10.17402 -10.15568 -10.15226 -10.14841 -10.14571 -10.14553 -10.12761 -10.12423 -10.12365 -10.12005 -10.11271 -10.11206 -10.10606 -10.10290 -10.10081 -10.10070 -10.10049 -10.09951 -10.09468 -10.09134 -10.09072 -10.08979 -10.08972 -1.16831 -1.11344 -1.11026 -1.07181 -1.04355 -1.03117 -1.03023 -0.98898 -0.97104 -0.95434 -0.94818 -0.92361 -0.90012 -0.88427 -0.88259 -0.87513 -0.86690 -0.85879 -0.84943 -0.84147 -0.82010 -0.80566 -0.78825 -0.78101 -0.76749 -0.74875 -0.74368 -0.73881 -0.72457 -0.71684 -0.70260 -0.69161 -0.68292 -0.67712 -0.66822 -0.66477 -0.66029 -0.65762 -0.65303 -0.65007 -0.64367 -0.64261 -0.62183 -0.61748 -0.60391 -0.59880 -0.59625 -0.59218 -0.58805 -0.58215 -0.57933 -0.57904 -0.57677 -0.57568 -0.57520 -0.57035 -0.56489 -0.56168 -0.55494 -0.54935 -0.54716 -0.54406 -0.53041 -0.52750 -0.52541 -0.52020 -0.51013 -0.50830 -0.49857 -0.49054 -0.48717 -0.47935 -0.46670 -0.45929 -0.44126 -0.43424 -0.42942 -0.41808 -0.40766 -0.40329 -0.36865 -0.35811</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="269">-0.29679 -0.28588 -0.25921 -0.24001 -0.23087 -0.22740 -0.21703 -0.19167 -0.17492 -0.15271 -0.15191 -0.14027 -0.13589 -0.11915 -0.11610 -0.10801 -0.10392 -0.10242 -0.10092 -0.09846 -0.09373 -0.09254 -0.08742 -0.08041 -0.07492 -0.07142 -0.06986 -0.06682 -0.06356 -0.05441 -0.05313 -0.05063 -0.04592 -0.04173 -0.03386 -0.03339 -0.02988 -0.02630 -0.02509 -0.02247 -0.01653 -0.01591 -0.01384 -0.00904 -0.00437 -0.00264 -0.00154 0.00897 0.01486 0.01614 0.01861 0.02492 0.02608 0.02862 0.03553 0.03949 0.04674 0.05256 0.05562 0.05679 0.06042 0.06847 0.06966 0.07626 0.07793 0.08115 0.08418 0.08766 0.09036 0.09701 0.10153 0.10348 0.10454 0.10825 0.10997 0.11615 0.11812 0.12117 0.12898 0.13184 0.13361 0.13763 0.13976 0.14069 0.14853 0.14938 0.15634 0.16184 0.16406 0.16552 0.16696 0.17197 0.17464 0.17810 0.18014 0.18185 0.18500 0.18690 0.19322 0.19850 0.20244 0.20851 0.20975 0.21129 0.21659 0.21993 0.22127 0.22621 0.22679 0.22840 0.23406 0.23674 0.24628 0.25086 0.25393 0.25769 0.26329 0.26616 0.27526 0.27602 0.27961 0.28691 0.29485 0.29702 0.30205 0.30750 0.30800 0.31984 0.32539 0.33377 0.33436 0.34063 0.35043 0.35732 0.36035 0.37197 0.37404 0.38223 0.38682 0.39796 0.40234 0.41212 0.41796 0.42576 0.43127 0.44247 0.44414 0.45726 0.46137 0.47073 0.47446 0.47925 0.48380 0.49513 0.50217 0.50308 0.52201 0.52802 0.54935 0.55857 0.56285 0.57794 0.58637 0.59192 0.60523 0.61950 0.62611 0.63002 0.64001 0.65212 0.66990 0.67269 0.68415 0.68716 0.69707 0.70496 0.72328 0.72643 0.73670 0.74399 0.75238 0.76187 0.76333 0.76767 0.77946 0.78859 0.79196 0.80251 0.80653 0.82444 0.83203 0.83606 0.84037 0.84298 0.85093 0.86345 0.87273 0.88631 0.89468 0.90416 0.91940 0.92518 0.92886 0.92972 0.94361 0.96319 0.96845 0.97525 0.99007 1.00011 1.01003 1.01774 1.02457 1.03364 1.04441 1.04950 1.07159 1.07849 1.08660 1.11668 1.12833 1.13261 1.14491 1.17246 1.18962 1.21114 1.21500 1.23992 1.25685 1.28190 1.29184 1.30792 1.32846 1.33383 1.37627 1.40301 22.08025 22.14170 22.21640 22.23709 22.26959 22.30671 22.34108 22.34901 22.36682 22.37688 22.39113 22.39572 22.40297 22.42765 22.43546 22.45387 22.49781 22.50532 22.51372 22.52512 22.53792 22.56134 22.57339 22.59196 22.59584 22.63050 31.24187 31.27314 31.29610 31.30569 31.31237 31.32523 31.35716</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.198183 -0.471245 -0.671066 -0.200686 -0.099820 -0.678159 -0.625991 0.270977 0.085739 0.348555 0.268820 0.235230 -0.471187 0.210144 -0.371054 -0.573367 0.470801 -0.340643 -0.657279 -0.512317 0.570696 -0.465438 -0.349633 -0.309886 0.257999 -0.455047 -0.412755 0.460156 -0.464652 0.479548 0.228462 -0.780258 -0.664583 0.332008 0.250593 0.269536 0.238083 0.292491 0.275915 0.265350 0.252389 0.259241 0.271907 0.254755 0.349003 0.259279 0.253726 0.350398 0.341071 0.264467 0.272762 0.273181 0.272563 0.299353 0.272903 0.272605 0.339816 0.332098 0.371709 0.398923</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.198183 -0.122242 0.020403 -0.200686 -0.099820 -0.006244 0.144641 0.270977 0.085739 0.348555 0.268820 0.235230 -0.139179 0.210144 -0.120462 -0.303832 0.470801 -0.102559 0.176476 -0.259928 0.570696 -0.206197 -0.077726 -0.055131 0.257999 -0.195767 -0.159029 0.460156 -0.200186 0.479548 0.228462 0.038248 0.180278</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.49927485e+00 5.31160283e-01 -2.66000200e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.23023626e+02 -4.65336159e+01 4.11106430e+02 -1.29584174e+01 -1.11307199e+01 1.66688853e+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">-8.1812 -2.8797 -0.0008 0.0004 0.0008 4.2309 18.5281 22.7465 33.3277</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">18.4601 22.3497 33.3122 40.1737 52.7487 57.9541 68.0090 78.5671 101.1604 120.1085 134.8300 149.1281 165.5477 172.0286 192.0656 196.4906 219.1859 224.9969 231.9041 248.8464 255.5259 273.4209 281.9763 295.2883 333.8238 344.6437 357.9286 374.1958 376.0972 378.9204 388.6109 406.3231 417.3739 427.8764 435.4021 447.8500 450.8899 455.9651 472.0418 475.9131 494.7599 510.2820 526.3778 529.1130 555.7213 558.7458 564.6180 568.7643 576.3924 581.6439 599.9201 621.3201 628.7260 636.9348 653.2631 669.2276 674.7076 684.3185 685.1187 704.4771 713.8253 722.2998 729.3899 750.6759 754.7823 776.1005 781.5254 814.9938 834.2865 837.5916 838.7200 843.1337 849.8766 850.8917 857.1246 921.5917 938.5926 941.2540 961.9168 965.7990 969.3924 976.6461 981.8511 983.4018 987.3159 1000.4865 1026.0775 1028.8099 1031.8675 1047.7815 1056.2429 1103.3289 1114.0156 1118.4681 1119.3244 1133.0317 1140.9048 1147.5112 1163.3918 1176.6563 1195.4390 1199.2581 1221.9525 1241.3499 1247.0485 1267.3825 1282.4051 1306.5075 1312.4566 1331.7381 1334.8642 1347.3698 1361.5622 1369.2178 1376.4996 1387.7631 1402.4688 1406.4916 1415.0167 1436.9577 1441.7921 1445.4406 1449.9247 1460.9838 1463.3833 1474.5516 1475.8172 1482.7739 1484.7879 1486.6708 1498.0270 1498.5720 1517.0618 1521.7028 1535.1279 1549.7948 1553.3323 1560.3293 1569.8644 1588.4930 1624.5895 1627.6987 1634.9357 1645.5886 1651.0855 1659.0548 1664.8378 2992.5641 3000.7315 3018.6318 3071.6996 3086.6476 3110.2078 3123.3531 3128.3662 3128.9687 3131.5702 3150.4529 3150.7317 3155.5813 3168.1345 3170.9142 3176.3771 3182.5538 3184.6758 3188.0731 3222.0919 3486.4077 3520.0908 3535.7852 3540.0899 3664.0294 3668.3581 3673.3951</array>
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</module>
