<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000162348</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Sep-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-7.6631"
                        y3="-0.4058"
                        z3="-0.4594"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.9545"
                        y3="-1.1289"
                        z3="-0.4232"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.0516"
                        y3="-0.2043"
                        z3="0.3798"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.3568"
                        y3="-0.1653"
                        z3="0.0385"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.9741"
                        y3="1.2017"
                        z3="-0.0956"/>
                  <atom elementType="C" id="a6" x3="4.3586" y3="0.6305" z3="0.0164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1908"
                        y3="-0.0818"
                        z3="-0.3964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.2897"
                        y3="-0.7476"
                        z3="-0.1817"/>
                  <atom elementType="C" id="a9" x3="2.5094" y3="1.8260" z3="1.2207"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8710"
                        y3="2.1937"
                        z3="-1.2553"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.5704"
                        y3="1.2504"
                        z3="0.2698"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.4166"
                        y3="-1.5513"
                        z3="-0.1359"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6175"
                        y3="-2.5398"
                        z3="-0.6523"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.7284"
                        y3="-0.0612"
                        z3="-0.6322"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.7193"
                        y3="0.4570"
                        z3="0.3205"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.6426"
                        y3="-0.9318"
                        z3="0.1194"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.2758"
                        y3="0.1982"
                        z3="1.1036"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7095"
                        y3="0.0377"
                        z3="0.6879"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.3537"
                        y3="-1.1757"
                        z3="0.8968"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.3774"
                        y3="1.1043"
                        z3="0.0981"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.6857"
                        y3="-1.3250"
                        z3="0.5104"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.7095"
                        y3="0.9552"
                        z3="-0.2884"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.3636"
                        y3="-0.2595"
                        z3="-0.0822"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.2962"
                        y3="0.7234"
                        z3="-1.0592"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1498"
                        y3="2.6660"
                        z3="1.5129"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.4835"
                        y3="2.2027"
                        z3="1.1409"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5253"
                        y3="1.0976"
                        z3="2.0404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.8440"
                        y3="2.5574"
                        z3="-1.3732"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.5178"
                        y3="3.0641"
                        z3="-1.0976"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.1618"
                        y3="1.7325"
                        z3="-2.2070"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6341"
                        y3="2.3217"
                        z3="0.4262"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.3750"
                        y3="-2.6238"
                        z3="-0.2896"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.8977"
                        y3="-3.1197"
                        z3="0.2315"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.1517"
                        y3="-2.8929"
                        z3="-1.5389"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.5412"
                        y3="-2.6347"
                        z3="-0.8192"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.4205"
                        y3="0.0767"
                        z3="-1.6836"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.6838"
                        y3="0.9174"
                        z3="0.5177"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.5492"
                        y3="-1.5297"
                        z3="0.1630"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.5178"
                        y3="0.4173"
                        z3="-0.7834"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.0942"
                        y3="1.2336"
                        z3="1.4198"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.0883"
                        y3="-0.4224"
                        z3="1.9897"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.8353"
                        y3="-2.0130"
                        z3="1.3558"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.8761"
                        y3="2.0539"
                        z3="-0.0684"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.1899"
                        y3="-2.2737"
                        z3="0.6730"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.1756"
                        y3="1.8225"
                        z3="-0.7432"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.8168"
                        y3="0.9983"
                        z3="-2.0049"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.3567"
                        y3="1.5675"
                        z3="-0.3638"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.3243"
                        y3="0.4298"
                        z3="-1.2956"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 24 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24N3O/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15/h5-12,14,21H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,24,15,16,11,12,19,20,21,22,17,14,18,23,6,8,7,5,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2NCC3C3C3CCC3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2s5;s2s6;s5;s5;s6;s8;s2;s3s7;s11;s12s15;s4;s17;s18;s18;s19;s20;s1s21s22;s1;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;s4;s17;s17;s19;s20;s21;s22;s24;s24;s24;/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-3356.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=000162348.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">000162348</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">23 24 7 8 13 4 14 17 39 6 7 9 10 8 11 14 12 25 26 27 28 29 30 15 31 16 32 33 34 35 36 16 37 38 18 40 41 19 20 21 42 22 43 23 44 23 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.361 1.4268 1.2963 1.4094 1.4686 1.3496 1.2857 1.453 1.0202 1.5019 1.5334 1.5292 1.5296 1.394 1.3845 1.4814 1.3849 1.0959 1.0958 1.0967 1.0959 1.0958 1.0968 1.3971 1.0845 1.3972 1.0843 1.0936 1.0937 1.0933 1.1042 1.4054 1.0868 1.0869 1.5014 1.0977 1.0979 1.3896 1.3898 1.3949 1.0865 1.395 1.0866 1.395 1.0866 1.3949 1.0846 1.0953 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">23 7 7 8 4 3 3 17 6 6 6 7 7 9 5 5 8 2 2 5 2 2 6 5 5 5 25 25 26 5 5 5 28 28 29 6 6 15 8 8 16 2 2 2 33 33 34 3 3 7 11 11 16 12 12 15 4 4 4 18 18 40 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 1 1 1 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">24 8 13 13 14 17 39 39 7 9 10 9 10 10 8 11 11 5 14 14 6 12 12 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 7 36 36 16 37 37 15 38 38 18 40 41 40 41 41 19 20 20 21 42 42 22 43 43 23 44 44 23 45 45 21 22 22 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">117.0718 109.6361 130.0965 120.2672 112.6084 115.6912 111.8905 110.3572 99.6242 111.7908 111.4281 110.8145 111.0807 111.5543 108.6527 130.5565 120.7907 112.2855 126.1226 121.59 109.7935 128.2813 121.9249 111.3982 111.2337 111.5813 107.6378 107.5368 107.2374 111.0992 111.4839 111.5488 107.7596 107.138 107.6001 118.1715 121.3369 120.4916 117.5647 122.5566 119.8787 108.9403 108.9389 109.4581 111.0268 109.2438 109.2128 118.1672 126.4566 115.376 120.7371 119.7227 119.5402 120.8111 119.6935 119.4954 111.9799 110.0286 110.0102 109.7896 109.033 105.8084 119.6317 119.6283 120.74 119.6363 121.0136 119.35 119.6328 120.9296 119.4375 119.9968 119.6752 120.328 119.9915 116.1727 123.8357 119.9744 120.023 120.0025 111.5544 111.563 107.1674 112.2664 106.9673 106.9674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">24 24 23 23 23 8 8 13 13 7 7 13 13 7 7 7 8 8 8 14 14 4 4 3 3 3 39 39 39 7 7 9 9 10 10 6 6 9 9 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 5 5 11 11 5 5 8 8 2 2 5 5 2 2 6 6 6 6 31 31 8 8 32 32 11 11 37 37 4 4 40 40 41 41 17 17 20 20 17 17 19 19 18 18 42 42 18 18 43 43 19 19 44 44 20 20 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">23 23 24 24 24 7 7 7 7 8 8 8 8 13 13 13 13 13 13 4 4 14 14 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">21 22 46 47 48 5 14 5 14 6 12 6 12 33 34 35 33 34 35 17 39 7 36 18 40 41 18 40 41 8 11 8 11 8 11 2 14 2 14 2 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 12 2 12 15 31 15 31 3 36 3 36 16 32 16 32 16 37 16 37 15 38 15 38 12 38 12 38 19 20 19 20 19 20 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 1 22 1 22 1 21 1 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">179.9947 -0.0266 63.2479 -63.205 -179.981 -0.8311 178.664 179.0069 -1.4979 0.3668 -179.4153 -179.4898 0.7282 -119.2492 119.4986 0.144 60.5742 -60.678 179.9674 -157.0795 -29.5385 179.8681 -0.2664 -172.3254 65.2805 -50.9089 59.3731 -63.021 -179.2104 -0.6516 179.4599 116.4741 -63.4145 -117.9392 62.1722 0.9172 -178.6041 -116.9401 63.5387 118.4653 -61.0559 62.2543 -177.6536 -57.9461 172.4117 -67.4962 52.2114 -63.2629 56.8292 176.5368 176.2911 -63.4956 56.822 66.1845 -173.6022 -53.2846 -57.9911 62.2222 -177.4603 0.25 -179.9516 -179.8486 -0.0502 179.9053 -0.0628 0.0283 -179.9398 90.4431 -89.4372 -90.1054 90.0144 179.8062 -0.1683 0.0479 -179.9267 -0.0072 -179.9976 179.9612 -0.0292 -0.0261 179.9966 179.9491 -0.0282 0.0065 179.9839 179.9969 -0.0257 89.9936 -89.9881 -147.4762 32.5421 -31.9839 148.0344 -179.9893 -0.0957 -0.0078 179.8858 179.9894 0.0968 0.0079 -179.8847 0.003 179.9696 -179.8923 0.0743 -0.0032 -179.9714 179.8909 -0.0772 179.9802 0.0015 0.0139 -179.9649 -179.9801 -0.0014 -0.0145 179.9642</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14280 LenP2D= 44147.</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= 288 RedAO= T EigKep= 5.58D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 26 out of a maximum of 263</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00031 0.00144 0.00363 0.00381 0.00519 0.00804 0.00903 0.01120 0.01333 0.01412 0.01549 0.01614 0.01636 0.01966 0.02055 0.02080 0.02092 0.02106 0.02153 0.02157 0.02159 0.02166 0.02167 0.02191 0.02193 0.02205 0.02211 0.02212 0.02221 0.02223 0.02289 0.02962 0.03694 0.04593 0.04664 0.05404 0.05443 0.05471 0.05730 0.05736 0.06575 0.07500 0.07595 0.08043 0.09732 0.10103 0.10752 0.11736 0.13145 0.14645 0.15531 0.15598 0.15826 0.15961 0.15991 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16007 0.16012 0.16016 0.16020 0.16059 0.16191 0.16201 0.16278 0.16388 0.19014 0.20490 0.21505 0.22002 0.22008 0.22124 0.22555 0.23007 0.23825 0.24228 0.24599 0.24710 0.24901 0.25069 0.26432 0.27422 0.28025 0.29475 0.31013 0.31199 0.31763 0.32460 0.33298 0.33925 0.34003 0.34048 0.34094 0.34140 0.34151 0.34167 0.34190 0.34204 0.34253 0.34338 0.34398 0.34490 0.34599 0.35180 0.35191 0.35213 0.35223 0.35271 0.35466 0.35494 0.35649 0.36112 0.36870 0.38662 0.40268 0.41666 0.42376 0.42818 0.43541 0.43934 0.45172 0.45774 0.46436 0.46904 0.47062 0.47186 0.47433 0.48039 0.48518 0.49745 0.55296 0.64437 0.71795</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.83743345D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00146323 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000039 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000040 0.000007 0.005308 0.001463</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">-6.708733e-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">23 24 7 8 13 4 14 17 39 6 7 9 10 8 11 14 12 25 26 27 28 29 30 15 31 16 32 33 34 35 36 16 37 38 18 40 41 19 20 21 42 22 43 23 44 23 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.3903 1.4712 1.3607 1.4402 1.4766 1.3257 1.3491 1.4877 1.0361 1.5264 1.5433 1.5602 1.5606 1.4134 1.4027 1.4241 1.4058 1.1035 1.1043 1.1033 1.1044 1.1036 1.1034 1.4189 1.095 1.4154 1.0937 1.1038 1.1041 1.0959 1.1023 1.4173 1.0944 1.0944 1.5173 1.1069 1.1037 1.424 1.4147 1.4023 1.0971 1.4122 1.0972 1.4225 1.0938 1.4193 1.0934 1.1063 1.1062 1.0987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">23 7 7 8 4 3 3 17 6 6 6 7 7 9 5 5 8 2 2 5 2 2 6 5 5 5 25 25 26 5 5 5 28 28 29 6 6 15 8 8 16 2 2 2 33 33 34 3 3 7 11 11 16 12 12 15 4 4 4 18 18 40 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 1 1 1 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">24 8 13 13 14 17 39 39 7 9 10 9 10 10 8 11 11 5 14 14 6 12 12 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 7 36 36 16 37 37 15 38 38 18 40 41 40 41 41 19 20 20 21 42 42 22 43 43 23 44 44 23 45 45 21 22 22 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">118.305 110.8227 128.4788 120.6982 119.5361 120.9809 121.7806 117.186 101.5906 111.6028 111.4613 110.8654 110.6454 110.4012 109.125 131.2019 119.6731 109.7309 129.2291 121.0398 108.7303 128.1046 123.165 109.2473 111.2791 111.5983 107.7543 108.1153 108.7203 111.3138 109.2284 111.588 107.7909 108.6959 108.0979 118.4437 121.3983 120.158 116.7158 122.6381 120.6462 109.2487 109.3795 109.5946 108.8722 109.9385 109.7892 123.373 120.9969 115.63 120.9743 119.6267 119.399 121.0281 119.3928 119.5791 110.6955 108.6602 105.8478 110.581 112.9222 107.9299 120.5196 120.8296 118.6506 120.8741 119.9408 119.1811 121.2667 119.8104 118.9187 119.8826 121.7137 118.4004 119.33 119.5636 121.1057 115.1094 124.8952 119.9951 111.0512 111.0323 104.8978 110.1159 109.8225 109.8003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">24 24 23 23 23 8 8 13 13 7 7 13 13 7 7 7 8 8 8 14 14 4 4 3 3 3 39 39 39 7 7 9 9 10 10 6 6 9 9 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 9 9 9 5 5 11 11 5 5 8 8 2 2 5 5 2 2 6 6 6 6 31 31 8 8 32 32 11 11 37 37 4 4 40 40 41 41 17 17 20 20 17 17 19 19 18 18 42 42 18 18 43 43 19 19 44 44 20 20 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">23 23 24 24 24 7 7 7 7 8 8 8 8 13 13 13 13 13 13 4 4 14 14 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">21 22 46 47 48 5 14 5 14 6 12 6 12 33 34 35 33 34 35 17 39 7 36 18 40 41 18 40 41 8 11 8 11 8 11 2 14 2 14 2 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 12 2 12 15 31 15 31 3 36 3 36 16 32 16 32 16 37 16 37 15 38 15 38 12 38 12 38 19 20 19 20 19 20 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 1 22 1 22 1 21 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">179.2005 -0.6013 61.4726 -61.4027 -179.947 0.0483 -179.7662 179.8369 0.0224 0.0866 -179.9525 -179.7209 0.24 -121.7899 119.1309 -1.2784 57.9803 -61.0989 178.4918 178.8303 1.5385 -179.8165 0.3305 -136.9301 101.4549 -14.2439 40.4818 -81.1331 163.1681 0.2005 -179.8797 118.3825 -61.6978 -117.6631 62.2567 -0.1501 179.6822 -118.8609 60.9714 118.3003 -61.8674 63.2849 -177.8593 -56.2162 175.755 -65.3892 56.2539 -61.265 57.5908 179.2339 177.817 -63.2727 56.188 65.556 -175.5336 -56.0729 -57.5522 61.3582 -179.1812 -0.1853 179.8515 179.8842 -0.0791 -179.8822 0.1042 0.0306 -179.9831 -0.99 178.8703 179.2138 -0.9259 -179.8878 0.1315 0.068 -179.9128 0.0234 179.9913 -179.9631 0.0048 -0.0115 -179.9953 179.9697 -0.0141 -0.0333 179.9504 179.9987 -0.0176 67.5368 -112.5947 -171.9858 7.8827 -50.9334 128.9352 179.9792 0.7104 0.1078 -179.161 -179.7199 -0.4634 0.1511 179.4076 -0.17 -179.4978 179.1043 -0.2234 -0.3419 179.3388 -179.6049 0.0758 -179.8362 -0.024 -0.4864 179.3258 -179.9312 0.2761 0.3932</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-7.6631"
                                 y3="-0.4058"
                                 z3="-0.4594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.9545"
                                 y3="-1.1289"
                                 z3="-0.4232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0516"
                                 y3="-0.2043"
                                 z3="0.3798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.3568"
                                 y3="-0.1653"
                                 z3="0.0385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.9741"
                                 y3="1.2017"
                                 z3="-0.0956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="4.3586" y3="0.6305" z3="0.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.1908"
                                 y3="-0.0818"
                                 z3="-0.3964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.2897"
                                 y3="-0.7476"
                                 z3="-0.1817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.5094" y3="1.8260" z3="1.2207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8710"
                                 y3="2.1937"
                                 z3="-1.2553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.5704"
                                 y3="1.2504"
                                 z3="0.2698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.4166"
                                 y3="-1.5513"
                                 z3="-0.1359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6175"
                                 y3="-2.5398"
                                 z3="-0.6523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.7284"
                                 y3="-0.0612"
                                 z3="-0.6322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.7193"
                                 y3="0.4570"
                                 z3="0.3205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.6426"
                                 y3="-0.9318"
                                 z3="0.1194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.2758"
                                 y3="0.1982"
                                 z3="1.1036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7095"
                                 y3="0.0377"
                                 z3="0.6879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.3537"
                                 y3="-1.1757"
                                 z3="0.8968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.3774"
                                 y3="1.1043"
                                 z3="0.0981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.6857"
                                 y3="-1.3250"
                                 z3="0.5104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.7095"
                                 y3="0.9552"
                                 z3="-0.2884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.3636"
                                 y3="-0.2595"
                                 z3="-0.0822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.2962"
                                 y3="0.7234"
                                 z3="-1.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1498"
                                 y3="2.6660"
                                 z3="1.5129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.4835"
                                 y3="2.2027"
                                 z3="1.1409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5253"
                                 y3="1.0976"
                                 z3="2.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.8440"
                                 y3="2.5574"
                                 z3="-1.3732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.5178"
                                 y3="3.0641"
                                 z3="-1.0976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.1618"
                                 y3="1.7325"
                                 z3="-2.2070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.6341"
                                 y3="2.3217"
                                 z3="0.4262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.3750"
                                 y3="-2.6238"
                                 z3="-0.2896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.8977"
                                 y3="-3.1197"
                                 z3="0.2315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.1517"
                                 y3="-2.8929"
                                 z3="-1.5389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.5412"
                                 y3="-2.6347"
                                 z3="-0.8192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.4205"
                                 y3="0.0767"
                                 z3="-1.6836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.6838"
                                 y3="0.9174"
                                 z3="0.5177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.5492"
                                 y3="-1.5297"
                                 z3="0.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.5178"
                                 y3="0.4173"
                                 z3="-0.7834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.0942"
                                 y3="1.2336"
                                 z3="1.4198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.0883"
                                 y3="-0.4224"
                                 z3="1.9897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.8353"
                                 y3="-2.0130"
                                 z3="1.3558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.8761"
                                 y3="2.0539"
                                 z3="-0.0684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.1899"
                                 y3="-2.2737"
                                 z3="0.6730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.1756"
                                 y3="1.8225"
                                 z3="-0.7432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.8168"
                                 y3="0.9983"
                                 z3="-2.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.3567"
                                 y3="1.5675"
                                 z3="-0.3638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.3243"
                                 y3="0.4298"
                                 z3="-1.2956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N3O/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15/h5-12,14,21H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,24,15,16,11,12,19,20,21,22,17,14,18,23,6,8,7,5,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2NCC3C3C3CCC3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2s5;s2s6;s5;s5;s6;s8;s2;s3s7;s11;s12s15;s4;s17;s18;s18;s19;s20;s1s21s22;s1;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;s4;s17;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 10.642256 0.000000 7.660274 3.245972 0.000000 6.330495 4.441734 1.349649 0.000000 10.764127 2.353593 3.370119 4.543497 0.000000 12.075660 2.293520 4.503200 5.770579 1.501883 0.000000 9.859426 1.296293 2.376100 3.575133 1.533431 2.318864 0.000000 11.960910 1.409422 4.411048 5.680715 2.353293 1.393969 2.212412 0.000000 10.549096 3.410565 3.374604 4.506703 1.529164 2.509801 2.521154 3.429229 0.000000 10.879252 3.426227 4.118925 5.011296 1.529574 2.504749 2.525526 3.437524 2.529137 0.000000 13.356656 3.603367 5.808196 7.074165 2.622339 1.384538 3.693274 2.415792 3.256570 3.240757 0.000000 13.133749 2.514538 5.655225 6.915950 3.680549 2.429570 3.554304 1.384895 4.658147 4.664564 2.835096 0.000000 10.501519 1.468569 3.693763 4.680867 3.799461 3.678232 2.507852 2.495936 4.751844 4.778482 4.892392 3.013098 0.000000 8.400350 2.477738 1.285699 2.192883 2.631734 3.751997 1.481432 3.654717 3.188530 3.172312 5.096946 4.944283 3.116498 0.000000 14.429348 4.152335 6.803376 8.104947 3.841125 2.386521 4.616445 2.757938 4.517497 4.506516 1.397149 2.436924 5.172225 6.088272 0.000000 14.327063 3.733007 6.738648 8.036446 4.249228 2.769124 4.561477 2.379229 5.089368 5.087585 2.436027 1.397152 4.402569 6.024999 1.405379 0.000000 5.641878 5.607883 2.373385 1.452973 5.477823 6.736776 4.720055 6.756650 5.055847 6.002998 7.960226 7.985620 5.875731 3.479297 9.032832 9.043418 0.000000 4.140524 6.855975 3.678821 2.449107 6.829296 8.117670 6.000294 8.084559 6.492812 7.192172 9.368137 9.299961 6.962081 4.631134 10.443690 10.412929 1.501354 0.000000 3.658436 7.426599 4.440605 3.277041 7.767467 8.941009 6.760138 8.720940 7.497817 8.257159 10.235568 9.831902 7.270358 5.422886 11.207549 11.026443 2.499607 1.389594 0.000000 3.658829 7.682167 4.528171 3.277112 7.354696 8.749220 6.692728 8.867155 7.014920 7.453710 9.950354 10.150340 7.922827 5.287809 11.117788 11.206541 2.499754 1.389817 2.415964 0.000000 2.386535 8.692705 5.745964 4.506325 9.041216 10.244803 8.025402 10.016037 8.808688 9.418920 11.549474 11.123398 8.471761 6.636520 12.533779 12.340764 3.781460 2.407036 1.394926 2.789828 0.000000 2.387072 8.912157 5.814014 4.506482 8.689237 10.077945 7.968800 10.143713 8.401547 8.723174 11.297561 11.405959 9.038052 6.526701 12.453675 12.502058 3.781667 2.407274 2.789915 1.395028 2.416187 0.000000 1.361023 9.364781 6.329126 5.009140 9.451345 10.759526 8.562013 10.664940 9.207442 9.626640 12.034287 11.850938 9.283584 7.116058 13.108692 13.025125 4.280855 2.779502 2.416105 2.416081 1.394996 1.394941 0.000000 1.426768 11.419884 8.420497 7.081667 11.321526 12.700768 10.538730 12.701918 11.098408 11.265283 13.940106 13.930816 11.398372 9.068701 15.081107 15.076357 6.418626 4.955841 4.793310 4.103830 3.670735 2.709037 2.378143 0.000000 11.412481 4.264726 4.446515 5.522641 2.182273 2.800709 3.480734 3.977902 1.095944 2.822008 3.067332 5.063847 5.663196 4.231105 4.363809 5.204388 5.974504 7.391792 8.452263 7.816604 9.746751 9.201017 10.080063 11.891186 0.000000 9.644974 3.963560 2.954565 3.858758 2.180097 3.464464 2.842975 4.281156 1.095784 2.768937 4.285842 5.584981 5.195462 2.973097 5.579796 6.122488 4.260487 5.644438 6.748783 6.053434 8.014963 7.438979 8.314769 10.132685 1.769064 0.000000 10.597769 3.348259 3.330608 4.546781 2.185121 2.770514 2.727796 3.384612 1.096689 3.490356 3.525763 4.484704 4.526567 3.422639 4.577997 4.976029 4.973638 6.467254 7.334600 7.170763 8.696575 8.558944 9.239031 11.262877 1.768653 1.765133 0.000000 10.000027 3.965415 3.780647 4.432958 2.178832 3.459356 2.835451 4.280671 2.775972 1.095859 4.277120 5.583529 5.205713 2.941209 5.572149 6.117919 5.354728 6.437265 7.582903 6.556069 8.678558 7.797384 8.773044 10.309501 3.169618 2.564463 3.774633 0.000000 11.724335 4.284083 5.060214 5.956633 2.183609 2.805414 3.485584 3.995467 2.815009 1.095817 3.061447 5.082541 5.693200 4.214837 4.365499 5.216578 6.828211 8.036229 9.160461 8.222208 10.322513 9.499754 10.474704 12.043710 2.666199 3.145039 3.833957 1.770397 0.000000 11.171611 3.378243 4.557265 5.390887 2.185175 2.755039 2.740948 3.394834 3.490486 1.096815 3.488311 4.489646 4.578854 3.408635 4.546533 4.962520 6.548408 7.646408 8.635621 7.908708 9.747350 9.109620 9.960727 11.559476 3.835260 3.774416 4.341502 1.764165 1.769368 0.000000 13.602907 4.450660 6.221737 7.430220 2.932964 2.157543 4.278995 3.405519 3.262008 3.237059 1.084529 3.919616 5.822132 5.555566 2.160078 3.420009 8.217946 9.622266 10.592895 10.090582 11.892997 11.447936 12.282747 14.100150 2.733351 4.213364 3.710620 4.202172 2.711429 3.659667 0.000000 13.226504 2.848051 5.979136 7.174190 4.520664 3.423036 4.075819 2.170172 5.503943 5.514608 3.919252 1.084256 2.782519 5.317442 3.416240 2.153359 8.272813 9.516682 9.907176 10.447887 11.165391 11.647978 11.976129 14.096019 6.015190 6.362798 5.234358 6.362938 6.037737 5.249002 5.003746 0.000000 10.925799 2.096460 4.149689 5.183290 4.334435 4.030446 3.181635 2.781233 5.058581 5.517563 5.122750 2.989936 1.093571 3.847891 5.235010 4.338634 6.207586 7.337068 7.536880 8.413504 8.773454 9.537243 9.697981 11.905407 5.931262 5.581659 4.603957 5.992897 6.355345 5.436899 6.093819 2.579627 0.000000 11.149479 2.096514 4.601208 5.500415 4.345159 4.036076 3.182910 2.781968 5.504176 5.102227 5.127225 2.982964 1.093668 3.835755 5.235166 4.333850 6.781995 7.786085 8.075422 8.680134 9.206388 9.741278 9.979865 12.015080 6.341518 5.994110 5.397023 5.607433 5.984532 4.673413 6.100490 2.564416 1.802851 0.000000 9.477161 2.102776 3.143478 3.902818 4.158697 4.392892 2.667965 3.394378 4.999645 5.027126 5.702138 4.081590 1.093290 2.705275 6.137609 5.459407 5.127570 6.081359 6.310561 7.060551 7.463996 8.108131 8.286773 10.397542 6.010300 5.219747 4.803731 5.230345 6.038276 4.860532 6.547423 3.870222 1.783056 1.782792 0.000000 8.189998 3.076237 2.135289 2.486561 3.210645 4.324965 2.194531 4.231534 3.982275 3.266509 5.631591 5.477844 3.568818 1.104201 6.620871 6.556097 3.879856 4.762608 5.569556 5.220178 6.638078 6.347854 6.978648 8.762931 4.936716 3.691564 4.397794 2.876903 4.342951 3.245050 6.055816 5.812315 4.474494 4.037192 3.058569 0.000000 15.434796 5.238217 7.817521 9.117802 4.757966 3.374992 5.657475 3.844646 5.300394 5.285406 2.153788 3.414948 6.244079 7.117409 1.086792 2.159232 10.002708 11.428479 12.224001 12.069944 13.556251 13.417590 14.109373 16.058787 4.960361 6.362711 5.381562 6.353611 4.957123 5.341990 2.486303 4.303764 6.267922 6.268008 7.220544 7.635969 0.000000 15.266454 4.649251 7.718539 9.010767 5.334694 3.855890 5.578691 3.369694 6.146465 6.144985 3.414090 2.153553 5.099675 7.022261 2.158823 1.086880 10.020030 11.379393 11.930750 12.214170 13.241041 13.497097 13.972814 16.051384 6.227427 7.188867 5.972178 7.184261 6.240537 5.958870 4.309311 2.475691 4.916223 4.908440 6.187229 7.537162 2.476334 0.000000 6.208638 4.745729 1.972096 1.020227 4.611455 5.934409 3.761992 5.953662 4.713724 4.758135 7.214282 7.237441 5.085502 2.301573 8.310836 8.320291 2.045321 2.666902 3.661018 3.070232 4.699034 4.254963 4.942825 6.790911 5.667110 3.987278 4.978284 4.028597 5.697503 5.065081 7.499303 7.550021 5.747785 5.773425 4.321281 2.164111 9.306579 9.321854 0.000000 6.101776 5.870897 2.705803 2.099683 5.290096 6.631130 4.836330 6.873437 4.645827 5.721116 7.750411 8.160146 6.382183 3.722134 8.915680 9.094596 1.097731 2.138936 3.344188 2.641328 4.502479 4.008223 4.765829 6.698548 5.436908 3.717106 4.662984 5.006268 6.417365 6.405319 7.867517 8.578492 6.729216 7.300779 5.761337 4.158512 9.824615 10.109923 2.419230 0.000000 6.089069 5.634808 2.605282 2.099613 5.710873 6.823857 4.911230 6.745340 5.175472 6.478322 8.025709 7.881378 5.797249 3.865052 9.007408 8.943496 1.097941 2.129475 2.625629 3.339003 3.993032 4.494509 4.753682 7.010469 6.099446 4.513243 4.857806 5.970870 7.288035 7.058288 8.343265 8.108157 5.935225 6.783214 5.094846 4.476194 9.972752 9.871391 2.953075 1.751330 0.000000 4.531015 7.074451 4.305852 3.360392 7.668689 8.713328 6.566096 8.365451 7.416966 8.335984 10.014807 9.382750 6.778541 5.346871 10.889092 10.605851 2.717545 2.160390 1.086504 3.404885 2.147563 3.876368 3.396308 5.763657 8.408885 6.790283 7.113490 7.783986 9.266294 8.699524 10.455779 9.376036 6.915354 7.613914 5.833000 5.631752 11.915508 11.457015 3.981625 3.684554 2.446190 0.000000 4.532590 7.544083 4.463984 3.359040 6.903059 8.357245 6.440192 8.633744 6.518307 6.852126 9.486641 9.967763 7.975579 5.098327 10.722119 10.935846 2.716278 2.159817 3.404413 1.086630 3.876419 2.148697 3.397008 4.721144 7.227617 5.496350 6.807310 5.888596 7.533227 7.362672 9.526817 10.368831 8.528801 8.719127 7.203736 4.997896 11.630410 11.976361 2.958253 2.462275 3.682943 4.309256 0.000000 2.634710 9.280747 6.484374 5.311007 9.830974 10.960673 8.728355 10.624571 9.632515 10.284742 12.283587 11.657059 8.910529 7.379809 13.199561 12.914342 4.649289 3.390454 2.151121 3.876409 1.086595 3.403068 2.158124 4.052114 10.598871 8.895963 9.444054 9.595312 11.219027 10.573473 12.688010 11.610171 9.137566 9.619844 7.882061 7.401036 14.236811 13.768678 5.584899 5.443677 4.688724 2.465425 4.963010 0.000000 2.694164 9.600619 6.547704 5.270981 9.193573 10.628604 8.587391 10.790885 8.904277 9.068683 11.803473 12.088442 9.816136 7.157225 13.010553 13.139121 4.610581 3.363808 3.872741 2.111189 3.423196 1.084574 2.192485 2.409320 9.631436 7.896594 9.164037 8.077807 9.779017 9.451870 11.877951 12.385140 10.377868 10.481730 8.911869 6.887721 13.946040 14.157280 4.865316 4.656522 5.405029 4.959220 2.407613 4.334130 0.000000 2.093727 11.092685 8.211661 6.874667 10.960398 12.347522 10.193427 12.366874 10.849884 10.780536 13.581419 13.605752 11.100554 8.719363 14.730876 14.741512 6.403563 5.004382 5.013901 4.032780 4.033118 2.718261 2.718571 1.095328 11.637115 9.891522 11.105555 9.806166 11.556984 11.004979 13.732747 13.787148 11.694440 11.647600 10.108251 8.294920 15.704734 15.722739 6.442595 6.673237 7.126776 6.017855 4.515910 4.530335 2.228167 0.000000 2.093832 11.628299 8.524488 7.222399 11.339875 12.755445 10.675721 12.857849 10.984061 11.280432 13.945111 14.123833 11.721186 9.233837 15.132325 15.213776 6.403561 5.004281 5.013808 4.032708 4.032992 2.718136 2.718396 1.095329 11.710177 9.974825 11.154322 10.298207 11.990914 11.666210 14.033367 14.357301 12.205972 12.398359 10.762634 9.000200 16.077852 16.213199 6.947631 6.520094 6.985091 6.018311 4.516594 4.530430 2.228490 1.818980 0.000000 2.038883 12.408044 9.444152 8.100310 12.380891 13.747122 11.561480 13.710144 12.178571 12.322269 14.999198 14.918572 12.322295 10.086524 16.124814 16.087202 7.449238 5.967746 5.664902 5.183548 4.424971 3.789100 3.273105 1.095023 12.980425 11.219993 12.328336 11.369416 13.110998 12.586913 15.175560 15.046791 12.818279 12.913176 11.299434 9.758911 17.111437 17.049403 7.823295 7.764911 7.992442 6.567063 5.816064 4.583532 3.486986 1.760356 1.760359 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.6742 0.8732 -2.7272</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.0891</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-37.2613 -112.6008 -136.3804</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.4383 6.1410 -0.8639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">58.1529 -17.1866 -40.9662 -18.4383 6.1410 -0.8639</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">164.0231 -35.0593 -3.7753 63.8140 78.7713 -57.1744 -4.5932 -4.0610 -1.1604 38.3123</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13082.3023 -1216.4780 -551.4538 -908.5015 769.9367 -13.0045 13.5796 -25.3481 4.9861 -2822.9688 -3202.5955 -311.2086 -94.8146 -38.1433 8.6210</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-7.18466"
                                 y3="-0.110356"
                                 z3="-1.835892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
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                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
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                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
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                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N3O/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15/h5-12,14,21H,13H2,1-4H3">
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.107551 5.015756 3.180592 0.000000 14.018430 4.202453 7.076655 8.340148 3.905435 2.424214 4.717571 2.778272 4.591029 4.588738 1.418904 2.465797 5.236455 6.127916 0.000000 13.825167 3.786627 6.809332 8.125077 4.319789 2.816459 4.676322 2.401826 5.182100 5.175254 2.468154 1.415442 4.471104 6.089093 1.417255 0.000000 5.745262 5.336943 2.449735 1.487726 6.259713 7.256325 4.891343 6.772138 6.671880 6.651095 8.655709 7.788400 4.890801 3.687403 9.485123 9.105778 0.000000 4.228544 6.516327 3.603806 2.472008 7.220553 8.314402 5.960383 7.926843 7.674001 7.327045 9.694166 8.979300 6.140990 4.681081 10.586725 10.269922 1.517254 0.000000 3.670802 6.641662 4.006798 3.128703 7.301272 8.350961 6.112134 7.983863 7.975491 7.157308 9.688694 9.007957 6.310899 4.942650 10.562499 10.259872 2.554259 1.423997 0.000000 3.751131 7.766106 4.773788 3.517616 8.336433 9.507375 7.137308 9.179641 8.607912 8.444906 10.881246 10.261010 7.410347 5.790320 11.823892 11.545939 2.550173 1.414673 2.441482 0.000000 2.373786 7.944765 5.350884 4.418863 8.448018 9.541410 7.360542 9.246700 9.110763 8.126245 10.841708 10.279002 7.659257 6.182929 11.749408 11.495992 3.846475 2.458386 1.402310 2.822142 0.000000 2.491003 8.923246 5.962110 4.715732 9.374424 10.586196 8.248594 10.314526 9.684568 9.298624 11.937626 11.410872 8.603970 6.895443 12.913649 12.675298 3.854391 2.463578 2.830695 1.412154 2.460964 0.000000 1.390326 9.000278 6.201106 5.079649 9.422129 10.599618 8.344422 10.343001 9.910642 9.151993 11.917616 11.417780 8.711620 7.062096 12.877843 12.651183 4.359019 2.841769 2.444898 2.443779 1.422463 1.419283 0.000000 1.471222 11.422267 8.573692 7.383330 11.698934 12.943480 10.701296 12.757432 12.076371 11.339179 14.238526 13.859145 11.158301 9.379613 15.251472 15.076693 6.645507 5.155172 4.899961 4.313730 3.730660 2.902864 2.457089 0.000000 11.933606 4.320174 5.478190 6.301420 2.187945 2.819614 3.504331 4.036172 1.103505 2.801905 3.090411 5.152736 5.733507 4.181021 4.420722 5.283015 7.737265 8.683567 8.925135 9.601033 10.006190 10.629059 10.812767 12.929886 0.000000 10.361958 4.037625 4.163229 4.760066 2.214548 3.515254 2.864563 4.366460 1.104276 2.803553 4.344190 5.692937 5.273601 2.931068 5.662594 6.222601 6.209478 7.099047 7.454593 7.920965 8.522635 8.947797 9.218755 11.289221 1.783346 0.000000 11.519821 3.442614 4.511255 5.398921 2.217856 2.799979 2.796181 3.466209 1.103320 3.534767 3.539882 4.584617 4.639898 3.429823 4.620282 5.051791 6.711354 7.865767 8.318511 8.764612 9.532622 9.938648 10.285723 12.475619 1.786664 1.794104 0.000000 9.365425 4.032273 4.155746 4.756218 2.215441 3.514381 2.862743 4.360968 2.803952 1.104426 4.345422 5.685673 5.268885 2.935906 5.660955 6.217268 6.187765 6.718917 6.562038 7.742203 7.448768 8.524378 8.388751 10.488133 3.144452 2.591604 3.824353 0.000000 11.080676 4.313745 5.472036 6.298387 2.188072 2.816964 3.501939 4.028495 2.802508 1.103551 3.090643 5.142795 5.727696 4.184069 4.416927 5.274826 7.719605 8.375954 8.195099 9.454402 9.110046 10.275832 10.115472 12.237938 2.588931 3.145486 3.819045 1.783920 0.000000 9.964385 3.429603 4.497027 5.390865 2.218111 2.797230 2.790669 3.452812 3.534659 1.103378 3.542528 4.567926 4.628291 3.434519 4.616827 5.039955 6.674827 7.274491 6.922633 8.486956 7.855908 9.283211 8.996976 11.224056 3.818840 3.823584 4.400410 1.793999 1.786550 0.000000 13.378706 4.502477 6.777026 7.874400 2.986353 2.183386 4.355102 3.438252 3.301229 3.307932 1.095038 3.972046 5.885724 5.563705 2.184849 3.457693 9.217397 10.183677 10.166407 11.317588 11.258005 12.325570 12.295985 14.546338 2.740760 4.267065 3.707518 4.272266 2.747877 3.718417 0.000000 12.634888 2.892215 5.709519 7.019621 4.589762 3.477628 4.188135 2.197944 5.613039 5.601467 3.970827 1.093736 2.837200 5.404148 3.457573 2.185863 7.724736 8.944245 8.985898 10.235533 10.275823 11.402054 11.419319 13.875162 6.114421 6.476770 5.350190 6.467332 6.102484 5.329143 5.065742 0.000000 10.813186 2.115024 3.777705 4.974776 4.386124 4.073327 3.257484 2.808105 5.170548 5.585542 5.172530 3.008201 1.103805 3.937175 5.281314 4.377612 5.474091 6.834223 7.154309 8.022992 8.529537 9.285238 9.508553 11.933843 6.043567 5.699791 4.752235 6.083780 6.405074 5.499293 6.158179 2.586638 0.000000 10.119099 2.116919 3.736600 4.931749 4.384593 4.089848 3.245622 2.831758 5.592129 5.151106 5.197221 3.048334 1.104119 3.912484 5.316409 4.419006 5.414527 6.518066 6.477345 7.855603 7.758817 8.958771 8.915183 11.370056 6.415062 6.079737 5.518453 5.672950 6.029713 4.723484 6.179368 2.631852 1.796074 0.000000 9.018281 2.113441 2.218942 3.354086 4.177938 4.428065 2.691100 3.436395 5.060828 5.069192 5.753804 4.136997 1.095891 2.780376 6.201749 5.529120 3.817586 5.094563 5.356043 6.344577 6.731105 7.556879 7.721805 10.156403 6.066099 5.282318 4.903346 5.291412 6.072795 4.917328 6.608649 3.927454 1.801213 1.799824 0.000000 8.156077 3.437880 2.136981 2.578735 2.716645 4.139872 2.145001 4.424689 2.932996 2.957772 5.382629 5.805566 4.262821 1.102251 6.563883 6.737742 4.064888 4.837988 5.098006 5.796568 6.202452 6.803728 6.978241 9.170739 3.871192 2.369062 3.426943 2.400868 3.890974 3.462522 5.630534 6.317402 4.989862 4.972162 3.876301 0.000000 15.025555 5.295798 8.147355 9.397819 4.827753 3.417508 5.762974 3.872593 5.372935 5.372169 2.178593 3.449270 6.316840 7.159305 1.094393 2.174644 10.565461 11.652708 11.606624 12.884543 12.770123 13.960427 13.905899 16.263861 5.017237 6.445422 5.416600 6.444892 5.015015 5.415883 2.510051 4.351248 6.321878 6.358704 7.292760 7.528750 0.000000 14.705523 4.710559 7.734764 9.058833 5.412712 3.910725 5.702483 3.400084 6.247186 6.239378 3.453329 2.172947 5.178323 7.099611 2.176593 1.094392 9.959373 11.141114 11.117157 12.431518 12.356060 13.569031 13.533279 15.972954 6.316183 7.297011 6.056239 7.290672 6.306919 6.042651 4.352315 2.510111 4.959246 5.004611 6.267542 7.793254 2.494698 0.000000 6.172802 4.924042 2.068297 1.036134 4.984296 6.279865 3.976447 6.219945 5.171051 5.163609 7.607672 7.479652 5.106349 2.553465 8.676380 8.619884 2.166899 2.666569 3.285009 3.459414 4.377739 4.522884 4.902839 7.071853 6.146499 4.486332 5.432432 4.478412 6.140967 5.419329 7.950620 7.722775 5.808705 5.764001 4.255973 2.355375 9.697000 9.606602 0.000000 6.242509 5.830381 3.039223 2.119493 6.754787 7.743276 5.406097 7.251343 6.961295 7.308595 9.133318 8.242505 5.347166 4.221714 9.952403 9.560235 1.106873 2.169782 3.465598 2.641913 4.624980 4.050647 4.861105 6.944679 8.039820 6.467689 6.857017 6.845016 8.345826 7.450790 9.691891 8.154430 5.742894 5.997108 4.280389 4.556749 11.029149 10.399314 2.647964 0.000000 6.243689 4.972060 2.487608 2.080431 6.279662 7.080221 4.802395 6.404077 6.878363 6.747639 8.478694 7.276662 4.266242 3.828054 9.168945 8.643837 1.103668 2.196485 2.845468 3.346820 4.190653 4.557696 4.893994 7.236896 7.956003 6.582439 6.867167 6.445102 7.842315 6.639717 9.147860 7.083495 4.833132 4.662823 3.178458 4.458026 10.260941 9.423293 2.994817 1.787572 0.000000 4.534277 5.897232 3.591893 3.058957 6.663755 7.604382 5.469826 7.187958 7.513359 6.485646 8.918746 8.158959 5.564013 4.462099 9.730666 9.394985 2.765163 2.188786 1.097077 3.439015 2.161077 3.927675 3.435388 5.857818 8.444847 7.114722 7.891493 6.006685 7.535783 6.128504 9.438663 8.128023 6.480702 5.609862 4.695347 4.752488 10.766813 10.227220 3.385317 3.829711 2.740826 0.000000 4.649173 7.978943 4.990962 3.736994 8.558514 9.727963 7.357216 9.394537 8.667556 8.823408 11.102323 10.470092 7.607148 6.010237 12.042436 11.758642 2.760092 2.179063 3.439741 1.097170 3.919268 2.167122 3.433446 4.967483 9.675267 7.961036 8.709040 8.133030 9.817288 8.972783 11.539299 10.435750 8.094814 8.167428 6.533204 6.011498 13.103812 12.640625 3.680880 2.389690 3.614281 4.352129 0.000000 2.550031 8.305493 5.956696 5.177209 8.768897 9.806705 7.756637 9.531236 9.553160 8.292420 11.053300 10.522756 8.053274 6.685500 11.933102 11.692888 4.737751 3.459380 2.185279 3.915593 1.093789 3.440375 2.167906 4.019414 10.395038 9.011794 10.056676 7.646578 9.237991 7.904961 11.454373 10.527388 8.987366 8.022502 7.206608 6.707165 12.924209 12.530385 5.141962 5.603452 4.948969 2.512344 5.012624 0.000000 2.787017 9.875469 6.876566 5.592214 10.269935 11.516519 9.170931 11.271338 10.472516 10.216235 12.865051 12.381899 9.559929 7.791395 13.866145 13.646137 4.720412 3.446791 3.923965 2.171010 3.459064 1.093385 2.193913 2.604011 11.405490 9.683250 10.695118 9.402906 11.169106 10.259691 13.225691 12.375831 10.191190 9.960882 8.499631 7.641224 14.910687 14.547572 5.333071 4.720601 5.464358 5.020924 2.482194 4.350052 0.000000 2.134874 11.411471 8.504481 7.260003 11.511405 12.828119 10.590290 12.736105 11.756317 11.154558 14.107105 13.902605 11.252731 9.225113 15.185771 15.090926 6.649036 5.214975 5.139817 4.243511 4.106974 2.890779 2.783391 1.106303 12.578514 10.902248 12.158341 10.243342 12.013192 11.141423 14.352734 13.985876 12.012988 11.557333 10.251210 8.906514 16.185324 16.026926 6.817285 6.864476 7.380126 6.141458 4.765379 4.526376 2.399165 0.000000 2.134530 11.654804 8.769602 7.567805 12.110536 13.313520 11.015624 13.030951 12.480440 11.875217 14.645365 14.084890 11.267806 9.691871 15.609797 15.351977 6.644391 5.211520 5.130808 4.247546 4.098343 2.897226 2.782548 1.106161 13.385718 11.719404 12.794325 11.065727 12.818295 11.762675 15.014272 14.027237 11.974563 11.489454 10.230282 9.571788 16.647183 16.218184 7.362583 6.825411 7.176274 6.125321 4.769874 4.510538 2.410124 1.813626 0.000000 2.050043 12.258194 9.479176 8.326622 12.488291 13.726123 11.534910 13.564096 12.912185 12.029347 14.994194 14.657679 12.013866 10.242018 16.008296 15.852374 7.632729 6.124590 5.707979 5.374116 4.422864 3.970528 3.323733 1.098661 13.732281 12.127006 13.364897 11.171720 12.897915 11.865446 15.278931 14.681830 12.827277 12.165819 11.037451 10.012660 17.004073 16.743480 8.000871 7.990730 8.180277 6.583732 6.061129 4.467816 3.698348 1.804245 1.803882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7106243 0.0696344 0.0679076</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= 266 266 266 266 266 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14224 LenP2D= 43848.</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= 288 RedAO= T EigKep= 6.24D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 265 265 265 266 266 MxSgAt= 48 MxSgA2= 48.</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">-1013.97291291212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.04481218531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071899273190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.98272899105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062083194262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.83350622812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.149222762928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.83342459040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081637726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1009.31042306519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.523001525206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.93616675511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.625743689917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.40210158921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.534065165903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.18926524498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.787163655779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.23474982186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045484576879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.33489126371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100141441845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34533319916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010441935447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34685016165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001516962498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34757638078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000726219130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34773170118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155320401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34777630784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044606651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34777950901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003201178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34778017836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34778026068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34778026727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34778026846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34778026855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34778026852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1014.34778027</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.010964020457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.111904989088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.200077295362e+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=      270934 IEndB=      270934 NGot=   402653184 MDV=   402482123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482123 LenY=   402398738</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">3.80610405e+00 3.43559109e-01 -1.07297710e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016510469 -0.027209497 0.004104346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012271707 -0.023600385 -0.001037181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011545254 -0.011084566 0.015380125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013280365 0.008307228 0.008527230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006481887 -0.010208727 -0.002716295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004234298 0.007708345 0.001023719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046265162 0.038532708 -0.001170695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024536769 -0.003302288 0.003468629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009321748 0.001139370 0.011782072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006474721 0.004011314 -0.012516842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000577237 0.008915734 0.001364172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003669241 -0.015455571 -0.001509848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009837515 0.002964780 -0.001826041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056018957 -0.003173326 -0.025619561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011294526 -0.000222638 0.001509936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009121582 -0.001918991 0.000934036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012441077 -0.001631546 0.022844983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026191106 0.005931995 0.005543388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010735464 -0.010802676 -0.000572194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004652240 0.003126934 -0.003821994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001483006 -0.019186349 0.005735232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012694726 0.021018838 -0.003992926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078455 0.012074190 -0.004013281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020193885 0.005613623 -0.008408539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004640085 0.003176619 -0.001803663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004678194 0.001604785 -0.001196067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000506148 -0.002776497 0.004036439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005400196 0.002682859 0.000839400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003100818 0.002346917 0.003148119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003095485 -0.001429553 -0.004735295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000389652 0.006810826 0.001002488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198988 -0.006956917 -0.000884198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093005 -0.003901980 0.003056450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701441 -0.003315550 -0.003043709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004231685 -0.000579796 -0.000017821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003974400 0.002372580 -0.000187817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004818096 0.001782669 0.000928661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003853360 -0.002948873 0.000141532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011223893 -0.003711520 -0.017717106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001828677 0.008694016 0.001952178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005392671 -0.004092171 0.000175928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003350220 -0.003997422 0.002753530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003385413 0.006337085 0.000492022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005263828 -0.003218938 -0.000218339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006680773 0.001187109 -0.002235719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005081348 0.005528936 -0.004648954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002788592 0.007858271 0.002473504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003334043 -0.005001953 0.000675963</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056018957</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010777518</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41016237903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41019747016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035091122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41029734719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099877034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41027613214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021215049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030277236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026640216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030214646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000625897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030287632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000729855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030314206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030314228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030314241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030314241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1014.41030314</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.009324063941e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.063433388989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.177027087598e+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=      270934 IEndB=      270934 NGot=   402653184 MDV=   402482123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482123 LenY=   402398738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-18.876128 -14.208485 -14.204406 -14.195936 -10.109217 -10.073815 -10.069604 -10.064746 -10.058242 -10.056000 -10.052889 -10.034715 -10.029199 -10.023799 -10.023434 -10.020496 -10.018399 -10.011682 -10.010770 -10.010720 -10.005185 -10.003687 -9.996983 -9.993691 -1.094539 -1.054055 -1.053406 -0.915634 -0.902099 -0.879844 -0.866739 -0.817842 -0.803850 -0.793861 -0.785833 -0.772943 -0.752016 -0.741834 -0.729167 -0.704983 -0.701617 -0.681090 -0.667867 -0.647999 -0.633502 -0.620475 -0.614375 -0.585383 -0.577401 -0.565240 -0.556427 -0.548683 -0.544486 -0.536446 -0.522499 -0.518896 -0.513642 -0.507440 -0.505317 -0.503529 -0.501037 -0.489883 -0.487895 -0.482037 -0.473623 -0.469267 -0.462442 -0.451984 -0.450321 -0.445596 -0.437359 -0.430431 -0.426834 -0.425552 -0.423644 -0.417593 -0.409210 -0.402517 -0.376590 -0.368803 -0.360850 -0.359405 -0.341766 -0.322507 -0.317189 -0.282774 -0.240985 -0.156331 -0.149442 -0.132167 -0.128672 -0.121053 -0.070504 -0.050016 -0.037180 -0.034072 -0.031809 -0.021011 -0.015762 -0.015467 -0.001681 -0.000532 0.002968 0.006645 0.013097 0.014126 0.019160 0.022457 0.025101 0.030352 0.032547 0.035883 0.037934 0.047005 0.054698 0.057083 0.065089 0.065331 0.066916 0.070493 0.075555 0.081783 0.084750 0.089296 0.095377 0.097649 0.098613 0.100139 0.109213 0.112295 0.116383 0.122761 0.126868 0.135446 0.140754 0.144932 0.147256 0.153934 0.156651 0.158648 0.173460 0.180754 0.182524 0.186713 0.193638 0.199781 0.203408 0.208361 0.216898 0.220630 0.221300 0.231888 0.234545 0.235624 0.244283 0.245445 0.246720 0.253234 0.255919 0.259193 0.270938 0.271605 0.277259 0.284193 0.290380 0.291466 0.294547 0.300011 0.303224 0.304802 0.307676 0.308787 0.310782 0.313878 0.327875 0.332512 0.335770 0.343595 0.346141 0.353474 0.357600 0.364981 0.367613 0.378066 0.392055 0.399451 0.411946 0.415378 0.422549 0.438272 0.455294 0.465903 0.479586 0.490485 0.497887 0.504434 0.512039 0.521398 0.528192 0.532169 0.548032 0.550803 0.565150 0.592018 0.601369 0.608441 0.624122 0.631605 0.650237 0.660213 0.672145 0.691244 0.702412 0.711136 0.762739 0.768562 0.776350 0.787651 0.803804 0.805022 0.826138 0.828244 0.835882 0.836908 0.845673 0.876629 0.877896 0.884706 0.905113 0.918650 0.935595 0.948175 0.951739 0.961672 0.964940 0.967835 0.977667 0.986126 1.000477 1.011736 1.013123 1.026668 1.028609 1.043960 1.054481 1.061718 1.078301 1.081174 1.093664 1.110344 1.130066 1.140623 1.161265 1.191659 1.195641 1.221259 1.246039 1.270968 1.309150 1.369372 1.383670 1.398167 1.437966 1.702362 22.188491 22.196347 22.319425 22.415363 22.428156 22.438651 22.440080 22.471083 22.477449 22.495238 22.497089 22.506799 22.532504 22.553790 22.560069 22.570866 22.616889 22.633104 22.681949 22.686194 31.243381 31.376955 31.405782 41.475280</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">29.116237 22.045071 22.046382 22.046199 15.954992 15.953329 15.952873 15.957451 15.957028 15.957164 15.955905 15.952091 15.954392 15.958173 15.954560 15.955838 15.955864 15.955381 15.956246 15.956344 15.955010 15.955085 15.954579 15.954428 2.078348 1.860336 2.545429 1.786413 1.553384 1.502611 1.590442 1.635727 1.534185 1.597827 1.751931 1.611843 1.717757 1.349063 1.648270 1.531195 1.639110 1.574902 1.521619 1.432481 1.396990 1.568661 1.540908 1.349120 1.340512 1.366305 1.132588 1.357068 1.319052 1.542969 1.334122 1.352443 1.191943 1.124074 1.243536 1.343174 1.223830 1.194839 1.249972 1.218499 1.194570 1.211652 1.133009 1.126388 1.289539 1.333731 1.349213 1.293989 1.323152 1.324016 1.164781 1.347264 1.429196 1.436800 1.883945 1.464646 2.084271 1.406856 1.196737 1.209873 1.482443 1.761859 1.940868 1.470743 1.566202 1.419661 1.665690 1.754657 1.308841 1.609608 1.497390 1.810995 1.454480 1.673507 1.573245 1.650919 1.265044 1.508170 1.283765 1.236573 1.199872 1.121647 1.449399 1.282289 1.225449 1.206975 1.453245 1.018954 1.183561 1.349490 1.380792 1.485666 1.276216 1.232880 1.412376 1.638790 1.637593 1.244023 1.133523 1.227076 1.549890 1.347547 1.210244 1.609410 1.328279 1.409213 1.331781 1.205008 1.792624 1.578828 1.463708 1.326245 1.473982 1.286344 1.308322 1.137334 1.515375 1.330946 1.905886 1.971382 1.602211 1.791029 1.510490 1.313567 1.381545 1.876408 1.952657 1.811663 1.666313 1.900913 1.704250 2.056030 1.708636 1.540021 1.454443 2.205732 2.173999 1.727331 2.152243 1.645448 2.058211 1.741428 1.645800 1.872213 1.821393 1.598954 2.027817 2.144206 1.642257 1.805046 1.699977 1.815002 2.292552 1.620357 2.327456 1.969637 2.002162 2.177675 1.505022 2.479520 2.138305 1.689145 1.910371 2.368856 2.017898 2.324785 1.889202 2.283680 2.052983 2.033691 2.084100 2.031863 3.142667 2.553900 2.080579 2.617785 2.376039 2.339903 1.920348 2.211973 2.510250 2.360479 2.619633 2.308296 2.352573 2.350032 2.588988 2.520778 2.685227 2.522660 2.601029 2.878307 3.043056 2.944130 2.877801 2.836514 2.830174 2.828032 3.174992 2.917171 2.759874 2.888597 2.902715 2.969937 2.898860 2.969767 2.829643 2.857035 2.833726 2.588534 2.708220 2.691018 2.623264 2.707768 2.751168 2.605756 2.824728 2.575545 2.585692 2.762468 2.708519 2.730121 2.604374 2.620698 2.799782 2.722005 3.048419 2.580767 2.908259 2.714274 2.802204 2.893631 2.953521 3.141857 3.437804 2.930541 2.985519 4.045721 3.859780 5.378858 57.408640 57.409092 57.410878 57.403504 57.410498 57.391836 57.398925 57.403604 57.406267 57.386049 57.400262 57.397892 57.396349 57.387316 57.397978 57.409175 57.397823 57.398476 57.387284 57.382415 80.095310 80.068798 80.047093 105.841723</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.009324063941D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16593.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Sep  4 12:14:13 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.226575 -0.064919 0.091017 -0.247273 0.004169 0.337805 0.253842 0.225449 -0.694519 -0.711204 -0.411570 -0.326615 -0.630863 -0.446324 -0.227604 -0.220045 -0.581243 0.472893 -0.377943 -0.420054 -0.351555 -0.374175 0.354974 -0.565101 0.247071 0.243881 0.249385 0.241842 0.254897 0.240306 0.270079 0.273814 0.280079 0.272157 0.282998 0.254497 0.263481 0.263623 0.286558 0.234014 0.257359 0.245847 0.233512 0.264878 0.260916 0.224510 0.228811 0.262918</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-10.07381 -10.06960 -10.06475 -10.05824 -10.05600 -10.05289 -10.03471 -10.02920 -10.02380 -10.02343 -10.02050 -10.01840 -10.01168 -10.01077 -10.01072 -10.00518 -10.00369 -9.99698 -9.99369 -1.09454 -1.05405 -1.05341 -0.91563 -0.90210 -0.87984 -0.86674 -0.81784 -0.80385 -0.79386 -0.78583 -0.77294 -0.75202 -0.74183 -0.72917 -0.70498 -0.70162 -0.68109 -0.66787 -0.64800 -0.63350 -0.62047 -0.61437 -0.58538 -0.57740 -0.56524 -0.55643 -0.54868 -0.54449 -0.53645 -0.52250 -0.51890 -0.51364 -0.50744 -0.50532 -0.50353 -0.50104 -0.48988 -0.48790 -0.48204 -0.47362 -0.46927 -0.46244 -0.45198 -0.45032 -0.44560 -0.43736 -0.43043 -0.42683 -0.42555 -0.42364 -0.41759 -0.40921 -0.40252 -0.37659 -0.36880 -0.36085 -0.35940 -0.34177 -0.32251 -0.31719 -0.28277</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.24098 -0.15633 -0.14944 -0.13217 -0.12867 -0.12105 -0.07050 -0.05002 -0.03718 -0.03407 -0.03181 -0.02101 -0.01576 -0.01547 -0.00168 -0.00053 0.00297 0.00664 0.01310 0.01413 0.01916 0.02246 0.02510 0.03035 0.03255 0.03588 0.03793 0.04700 0.05470 0.05708 0.06509 0.06533 0.06692 0.07049 0.07556 0.08178 0.08475 0.08930 0.09538 0.09765 0.09861 0.10014 0.10921 0.11229 0.11638 0.12276 0.12687 0.13545 0.14075 0.14493 0.14726 0.15393 0.15665 0.15865 0.17346 0.18075 0.18252 0.18671 0.19364 0.19978 0.20341 0.20836 0.21690 0.22063 0.22130 0.23189 0.23455 0.23562 0.24428 0.24544 0.24672 0.25323 0.25592 0.25919 0.27094 0.27160 0.27726 0.28419 0.29038 0.29147 0.29455 0.30001 0.30322 0.30480 0.30768 0.30879 0.31078 0.31388 0.32787 0.33251 0.33577 0.34360 0.34614 0.35347 0.35760 0.36498 0.36761 0.37807 0.39205 0.39945 0.41195 0.41538 0.42255 0.43827 0.45529 0.46590 0.47959 0.49049 0.49789 0.50443 0.51204 0.52140 0.52819 0.53217 0.54803 0.55080 0.56515 0.59202 0.60137 0.60844 0.62412 0.63161 0.65024 0.66021 0.67214 0.69124 0.70241 0.71114 0.76274 0.76856 0.77635 0.78765 0.80380 0.80502 0.82614 0.82824 0.83588 0.83691 0.84567 0.87663 0.87790 0.88471 0.90511 0.91865 0.93560 0.94817 0.95174 0.96167 0.96494 0.96783 0.97767 0.98613 1.00048 1.01174 1.01312 1.02667 1.02861 1.04396 1.05448 1.06172 1.07830 1.08117 1.09366 1.11034 1.13007 1.14062 1.16126 1.19166 1.19564 1.22126 1.24604 1.27097 1.30915 1.36937 1.38367 1.39817 1.43797 1.70236 22.18849 22.19635 22.31942 22.41536 22.42816 22.43865 22.44008 22.47108 22.47745 22.49524 22.49709 22.50680 22.53250 22.55379 22.56007 22.57087 22.61689 22.63310 22.68195 22.68619 31.24338 31.37695 31.40578 41.47528</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="288">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">1.13233 0.85935 0.94688 0.89993 0.98843 1.26060 1.17996 0.16625 0.43561 0.38248 1.15924 0.83093 0.83409 0.72136 0.99010 1.00687 1.06835 0.15779 0.07959 0.32854 1.15984 0.83015 0.89885 0.76350 0.87159 1.13795 0.86792 -0.05634 0.25463 0.24032 1.15929 0.83106 0.84458 0.72129 0.92578 1.01129 1.11364 0.07594 0.22456 0.37584 1.17433 0.81376 0.71991 0.61756 0.84088 0.87655 0.87290 0.09325 -0.00030 0.04444 1.17433 0.81383 0.75169 0.40434 0.92097 0.87685 0.81188 -0.08918 -0.14631 0.14061 1.17449 0.81387 0.77440 0.33627 0.93870 0.82841 0.76026 -0.05421 -0.07522 0.11250 1.17435 0.81383 0.76160 0.35154 0.79897 0.94533 0.84891 -0.02732 -0.04852 0.17448 1.17425 0.81426 0.72567 0.71386 0.93714 0.85100 0.91516 0.20681 0.13311 0.20116 1.17426 0.81426 0.72569 0.71367 0.93278 0.93447 0.83567 0.20475 0.22882 0.10726 1.17437 0.81403 0.75138 0.57194 0.90589 0.92192 0.79230 0.04997 0.20536 0.22160 1.17433 0.81406 0.74982 0.55383 0.90849 0.91464 0.80753 0.01107 0.16175 0.22656 1.17420 0.81433 0.73497 0.74087 0.97147 0.81424 0.92319 0.20734 0.10931 0.17340 1.17420 0.81419 0.74844 0.50030 0.87448 0.90891 0.87097 0.05729 0.21263 0.22506 1.17443 0.81411 0.75851 0.54308 0.94225 0.88195 0.77269 0.14242 0.00504 0.19344 1.17442 0.81412 0.75747 0.55731 0.91825 0.90722 0.77307 0.05739 0.07388 0.18064 1.17431 0.81413 0.73502 0.70350 0.83674 0.88860 0.92110 0.08401 0.17949 0.16881 1.17432 0.81409 0.74637 0.39743 0.87900 0.84024 0.88894 -0.14062 0.14290 -0.16660 1.17440 0.81405 0.75231 0.54970 0.92068 0.79252 0.89627 0.18024 0.22051 0.03772 1.17441 0.81402 0.75206 0.57050 0.89944 0.78727 0.91852 0.06186 0.22234 0.19602 1.17435 0.81410 0.75183 0.54799 0.88793 0.80538 0.93145 0.04094 0.21008 0.17332 1.17432 0.81414 0.74766 0.52963 0.92764 0.82291 0.88579 0.13778 0.24318 0.05710 1.17449 0.81403 0.78014 0.31711 0.82333 0.82571 0.87328 -0.06716 0.13223 -0.00370 1.17435 0.81431 0.74962 0.69426 0.74945 0.92397 0.96126 0.09602 0.16123 0.21094 0.50793 0.24852 0.51050 0.27118 0.50835 0.24655 0.51033 0.26993 0.50794 0.24843 0.50841 0.24704 0.51294 0.22959 0.51241 0.22195 0.50608 0.23243 0.50581 0.23246 0.50323 0.19056 0.51087 0.24766 0.51229 0.23519 0.51206 0.23426 0.48664 0.19395 0.51003 0.23491 0.50755 0.23788 0.51495 0.24807 0.51469 0.24965 0.50948 0.22418 0.51348 0.22945 0.51110 0.26130 0.51073 0.25780 0.51118 0.22749</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.251836 -0.176879 0.031587 -0.283269 -0.053287 0.340997 0.390525 0.206837 -0.672404 -0.671620 -0.408746 -0.322079 -0.663303 -0.386471 -0.227930 -0.213757 -0.505716 0.423931 -0.338388 -0.396430 -0.337381 -0.340143 0.330549 -0.535400 0.243551 0.218326 0.245104 0.219744 0.243639 0.244554 0.257466 0.265647 0.261488 0.261722 0.306219 0.241467 0.252517 0.253682 0.319412 0.255057 0.254567 0.236979 0.235659 0.266339 0.257075 0.227608 0.231467 0.261327</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11357094e+00 7.15856453e-01 7.07545693e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8304 1.8195 1.7984</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8153</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.7813 -121.1883 -134.1644</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.8449 -6.4669 -5.7131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">68.5967 -27.8103 -40.7864 -11.8449 -6.4669 -5.7131</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-171.8625 -22.2778 33.0712 62.6210 51.5898 -19.8183 -8.7150 -7.9431 13.4003 -31.3156</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11025.7317 -1155.5566 -999.1527 -802.3484 -301.9850 -59.9025 81.0314 -376.0091 119.2595 -2995.6802 -3188.4988 -359.2855 -121.0721 -89.8615 2.0162</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1014.4103031</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.747E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.635E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">50.9999643,-20.6762743,-30.32369,-8.8063829,-4.8079568,-4.247544</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H24N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2443911 0.6092002 0.8201262</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-7.18465974"
                        y3="-0.11035575"
                        z3="-1.83589212">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031222 -0.000002671 0.000016247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000086780 -0.000006784 -0.000028207</array>
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                        id="a2"
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000162348</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Sep-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H24N3O)]</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>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="0.93143"/>
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                        x3="3.18451"
                        y3="1.36685"
                        z3="-0.41884"/>
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                        x3="4.4590"
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                        id="a10"
                        x3="2.81883"
                        y3="1.68591"
                        z3="-1.90206"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.7771"
                        y3="0.81103"
                        z3="-0.71536"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.11504"
                        y3="-1.71487"
                        z3="0.49263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.14279"
                        y3="-1.93531"
                        z3="1.21157"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.77786"
                        y3="0.79918"
                        z3="0.33085"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.76979"
                        y3="-0.17964"
                        z3="-0.49986"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.44188"
                        y3="-1.42351"
                        z3="0.09501"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.50319"
                        y3="-0.43092"
                        z3="1.4791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.75556"
                        y3="-0.32861"
                        z3="0.6287"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.77027"
                        y3="-0.83769"
                        z3="-0.70111"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.93136"
                        y3="0.27022"
                        z3="1.1388"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.92375"
                        y3="-0.74746"
                        z3="-1.49345"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.10385"
                        y3="0.36507"
                        z3="0.35749"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.09952"
                        y3="-0.14396"
                        z3="-0.96736"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.44316"
                        y3="0.48262"
                        z3="-1.35729"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.10181"
                        y3="3.3117"
                        z3="-0.01489"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.36069"
                        y3="3.26585"
                        z3="0.36814"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.54362"
                        y3="2.48081"
                        z3="1.46504"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.87572"
                        y3="2.2567"
                        z3="-1.96913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.61813"
                        y3="2.30164"
                        z3="-2.34907"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.71874"
                        y3="0.76563"
                        z3="-2.50249"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.04522"
                        y3="1.76728"
                        z3="-1.17666"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.86886"
                        y3="-2.67707"
                        z3="0.9507"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.65324"
                        y3="-2.13374"
                        z3="2.16993"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.2710"
                        y3="-2.81049"
                        z3="0.55074"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.07599"
                        y3="-1.75563"
                        z3="1.38656"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.53303"
                        y3="1.8118"
                        z3="-0.02918"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.8044"
                        y3="0.01754"
                        z3="-0.79716"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.22553"
                        y3="-2.17159"
                        z3="0.24982"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.69912"
                        y3="1.36817"
                        z3="0.57787"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.71317"
                        y3="-0.11883"
                        z3="2.5201"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.08561"
                        y3="-1.45212"
                        z3="1.50821"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.8745"
                        y3="-1.31865"
                        z3="-1.11324"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.9442"
                        y3="0.65999"
                        z3="2.16432"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.95282"
                        y3="-1.14105"
                        z3="-2.51356"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.00034"
                        y3="0.82371"
                        z3="0.78346"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.30561"
                        y3="1.54844"
                        z3="-1.09457"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-8.83966"
                        y3="-0.07529"
                        z3="-0.48831"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.13715"
                        y3="0.39427"
                        z3="-2.20441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 24 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24N3O/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15/h5-12,14,21H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,24,15,16,11,12,19,20,21,22,17,14,18,23,6,8,7,5,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2NCC3C3C3CCC3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2s5;s2s6;s5;s5;s6;s8;s2;s3s7;s11;s12s15;s4;s17;s18;s18;s19;s20;s1s21s22;s1;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;s4;s17;s17;s19;s20;s21;s22;s24;s24;s24;/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-32245.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=000162348-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000162348</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000184 0.000048 0.104293 0.025015</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">-8.188259e-06</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">1862.6719433683</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-7.18466"
                                 y3="-0.110356"
                                 z3="-1.835892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.74704"
                                 y3="-0.747927"
                                 z3="0.574927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.173777"
                                 y3="-0.001031"
                                 z3="0.854418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.423683"
                                 y3="0.433981"
                                 z3="0.931426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.184506"
                                 y3="1.366845"
                                 z3="-0.418837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.4590"
                                 y3="0.532053"
                                 z3="-0.325013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.143195"
                                 y3="0.414188"
                                 z3="0.205473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.153655"
                                 y3="-0.714243"
                                 z3="0.267506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.29871"
                                 y3="2.684562"
                                 z3="0.40872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.818829"
                                 y3="1.685908"
                                 z3="-1.90206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.777101"
                                 y3="0.811027"
                                 z3="-0.715357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.115043"
                                 y3="-1.714872"
                                 z3="0.492631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.142791"
                                 y3="-1.935307"
                                 z3="1.211574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="6.769787"
                                 y3="-0.17964"
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.441876"
                                 y3="-1.42351"
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.503193"
                                 y3="-0.430915"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.755559"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.770272"
                                 y3="-0.837686"
                                 z3="-0.701108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.93136"
                                 y3="0.270215"
                                 z3="1.1388">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.923755"
                                 y3="-0.747464"
                                 z3="-1.493454">
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.103852"
                                 y3="0.365066"
                                 z3="0.357489">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.099517"
                                 y3="-0.143964"
                                 z3="-0.967363">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.443156"
                                 y3="0.482618"
                                 z3="-1.357286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.101811"
                                 y3="3.311705"
                                 z3="-0.01489">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="2.360688"
                                 y3="3.265847"
                                 z3="0.36814">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.543619"
                                 y3="2.48081"
                                 z3="1.465044">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="1.87572"
                                 y3="2.256701"
                                 z3="-1.969132">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="3.618132"
                                 y3="2.301638"
                                 z3="-2.349067">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="2.718736"
                                 y3="0.765633"
                                 z3="-2.502492">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="6.045217"
                                 y3="1.767284"
                                 z3="-1.176655">
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                                 id="a32"
                                 x3="4.868858"
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                                 z3="0.950701">
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                           <atom elementType="H"
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                                 y3="-2.810486"
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                                 y3="-1.755631"
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                           </atom>
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                                 id="a37"
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                                 id="a39"
                                 x3="-1.699117"
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                           </atom>
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                                 id="a40"
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                                 z3="-1.113237">
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                                 id="a43"
                                 x3="-4.944197"
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                           </atom>
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                                 id="a44"
                                 x3="-4.952824"
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                                 z3="-2.51356">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.000338"
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                                 z3="0.783462">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.305614"
                                 y3="1.548437"
                                 z3="-1.094572">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.839657"
                                 y3="-0.075289"
                                 z3="-0.488311">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.137151"
                                 y3="0.39427"
                                 z3="-2.204412">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N3O/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15/h5-12,14,21H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,24,15,16,11,12,19,20,21,22,17,14,18,23,6,8,7,5,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2NCC3C3C3CCC3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2s5;s2s6;s5;s5;s6;s8;s2;s3s7;s11;s12s15;s4;s17;s18;s18;s19;s20;s1s21s22;s1;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;s4;s17;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.115472 12.237938 2.588931 3.145485 3.819044 1.783920 0.000000 9.964385 3.429602 4.497027 5.390865 2.218111 2.797230 2.790669 3.452813 3.534659 1.103378 3.542529 4.567927 4.628291 3.434519 4.616827 5.039955 6.674826 7.274491 6.922633 8.486956 7.855908 9.283211 8.996976 11.224056 3.818841 3.823584 4.400410 1.793999 1.786551 0.000000 13.378706 4.502477 6.777026 7.874400 2.986353 2.183386 4.355103 3.438253 3.301229 3.307932 1.095039 3.972046 5.885724 5.563705 2.184850 3.457693 9.217397 10.183677 10.166407 11.317588 11.258005 12.325571 12.295985 14.546338 2.740759 4.267064 3.707517 4.272266 2.747877 3.718417 0.000000 12.634889 2.892215 5.709520 7.019621 4.589763 3.477629 4.188136 2.197945 5.613039 5.601468 3.970828 1.093737 2.837201 5.404148 3.457573 2.185864 7.724736 8.944246 8.985899 10.235533 10.275823 11.402055 11.419319 13.875163 6.114422 6.476771 5.350190 6.467333 6.102485 5.329144 5.065742 0.000000 10.813185 2.115024 3.777705 4.974776 4.386124 4.073327 3.257483 2.808105 5.170548 5.585541 5.172531 3.008201 1.103804 3.937175 5.281313 4.377612 5.474091 6.834223 7.154308 8.022991 8.529537 9.285238 9.508553 11.933842 6.043568 5.699791 4.752236 6.083780 6.405074 5.499292 6.158179 2.586638 0.000000 10.119099 2.116920 3.736601 4.931750 4.384594 4.089848 3.245622 2.831758 5.592130 5.151106 5.197221 3.048334 1.104120 3.912484 5.316409 4.419006 5.414527 6.518066 6.477345 7.855603 7.758817 8.958772 8.915183 11.370056 6.415063 6.079738 5.518454 5.672951 6.029714 4.723484 6.179368 2.631853 1.796074 0.000000 9.018282 2.113441 2.218942 3.354087 4.177938 4.428064 2.691099 3.436395 5.060828 5.069192 5.753804 4.136997 1.095890 2.780376 6.201748 5.529119 3.817586 5.094564 5.356044 6.344577 6.731105 7.556880 7.721805 10.156403 6.066100 5.282317 4.903346 5.291412 6.072795 4.917328 6.608649 3.927454 1.801212 1.799825 0.000000 8.156077 3.437879 2.136980 2.578734 2.716645 4.139872 2.145001 4.424689 2.932997 2.957772 5.382629 5.805565 4.262821 1.102251 6.563883 6.737742 4.064887 4.837988 5.098005 5.796568 6.202452 6.803729 6.978241 9.170739 3.871193 2.369062 3.426944 2.400868 3.890975 3.462522 5.630534 6.317402 4.989862 4.972162 3.876300 0.000000 15.025555 5.295798 8.147355 9.397819 4.827753 3.417509 5.762974 3.872593 5.372935 5.372169 2.178593 3.449270 6.316840 7.159305 1.094393 2.174643 10.565461 11.652708 11.606624 12.884542 12.770123 13.960427 13.905899 16.263861 5.017237 6.445422 5.416600 6.444892 5.015015 5.415884 2.510051 4.351248 6.321878 6.358704 7.292759 7.528750 0.000000 14.705522 4.710559 7.734765 9.058832 5.412712 3.910725 5.702483 3.400084 6.247186 6.239377 3.453329 2.172947 5.178323 7.099610 2.176594 1.094392 9.959372 11.141114 11.117157 12.431518 12.356060 13.569031 13.533278 15.972954 6.316183 7.297010 6.056239 7.290673 6.306920 6.042651 4.352315 2.510110 4.959246 5.004610 6.267541 7.793254 2.494698 0.000000 6.172802 4.924042 2.068297 1.036134 4.984296 6.279865 3.976447 6.219945 5.171051 5.163609 7.607673 7.479652 5.106349 2.553466 8.676379 8.619884 2.166899 2.666569 3.285008 3.459413 4.377739 4.522884 4.902839 7.071853 6.146500 4.486332 5.432432 4.478413 6.140967 5.419329 7.950621 7.722776 5.808705 5.764002 4.255974 2.355375 9.697000 9.606602 0.000000 6.242510 5.830380 3.039223 2.119493 6.754787 7.743276 5.406096 7.251342 6.961295 7.308595 9.133318 8.242504 5.347165 4.221714 9.952402 9.560234 1.106874 2.169783 3.465598 2.641913 4.624981 4.050648 4.861106 6.944679 8.039820 6.467689 6.857017 6.845015 8.345826 7.450790 9.691891 8.154430 5.742894 5.997108 4.280389 4.556748 11.029149 10.399313 2.647964 0.000000 6.243689 4.972060 2.487608 2.080432 6.279662 7.080221 4.802394 6.404077 6.878364 6.747639 8.478694 7.276662 4.266242 3.828054 9.168945 8.643837 1.103669 2.196485 2.845468 3.346820 4.190653 4.557696 4.893994 7.236896 7.956004 6.582439 6.867168 6.445102 7.842314 6.639717 9.147860 7.083496 4.833132 4.662823 3.178459 4.458026 10.260941 9.423293 2.994818 1.787572 0.000000 4.534277 5.897232 3.591892 3.058958 6.663755 7.604382 5.469825 7.187957 7.513359 6.485646 8.918746 8.158959 5.564012 4.462099 9.730666 9.394985 2.765162 2.188787 1.097078 3.439015 2.161078 3.927675 3.435388 5.857818 8.444848 7.114722 7.891494 6.006685 7.535783 6.128503 9.438663 8.128023 6.480701 5.609862 4.695348 4.752487 10.766813 10.227220 3.385317 3.829712 2.740826 0.000000 4.649173 7.978943 4.990962 3.736994 8.558514 9.727963 7.357216 9.394537 8.667556 8.823408 11.102323 10.470092 7.607148 6.010237 12.042435 11.758642 2.760092 2.179063 3.439740 1.097170 3.919268 2.167122 3.433445 4.967483 9.675268 7.961036 8.709041 8.133030 9.817288 8.972783 11.539299 10.435751 8.094814 8.167429 6.533204 6.011497 13.103812 12.640625 3.680880 2.389691 3.614282 4.352129 0.000000 2.550032 8.305492 5.956695 5.177209 8.768897 9.806704 7.756636 9.531236 9.553160 8.292420 11.053300 10.522756 8.053274 6.685500 11.933102 11.692888 4.737751 3.459380 2.185279 3.915593 1.093789 3.440375 2.167906 4.019415 10.395038 9.011793 10.056676 7.646577 9.237990 7.904961 11.454372 10.527388 8.987365 8.022501 7.206608 6.707164 12.924209 12.530384 5.141962 5.603452 4.948968 2.512344 5.012624 0.000000 2.787017 9.875470 6.876566 5.592214 10.269935 11.516519 9.170931 11.271338 10.472517 10.216235 12.865052 12.381899 9.559929 7.791395 13.866144 13.646137 4.720413 3.446791 3.923965 2.171011 3.459064 1.093385 2.193913 2.604010 11.405490 9.683251 10.695119 9.402907 11.169106 10.259691 13.225691 12.375832 10.191190 9.960883 8.499632 7.641224 14.910688 14.547572 5.333072 4.720602 5.464358 5.020924 2.482194 4.350052 0.000000 2.134874 11.411471 8.504480 7.260004 11.511405 12.828119 10.590290 12.736105 11.756318 11.154558 14.107106 13.902605 11.252731 9.225113 15.185771 15.090926 6.649036 5.214975 5.139818 4.243512 4.106974 2.890779 2.783391 1.106303 12.578514 10.902248 12.158342 10.243342 12.013192 11.141423 14.352734 13.985877 12.012989 11.557334 10.251210 8.906514 16.185324 16.026926 6.817285 6.864477 7.380126 6.141458 4.765379 4.526376 2.399165 0.000000 2.134530 11.654804 8.769602 7.567805 12.110536 13.313520 11.015624 13.030951 12.480441 11.875218 14.645365 14.084890 11.267805 9.691871 15.609797 15.351978 6.644391 5.211520 5.130809 4.247546 4.098344 2.897226 2.782548 1.106160 13.385718 11.719404 12.794325 11.065727 12.818296 11.762675 15.014272 14.027238 11.974563 11.489455 10.230283 9.571788 16.647183 16.218184 7.362584 6.825412 7.176275 6.125321 4.769874 4.510538 2.410123 1.813626 0.000000 2.050043 12.258195 9.479176 8.326623 12.488291 13.726123 11.534910 13.564096 12.912186 12.029348 14.994195 14.657679 12.013866 10.242019 16.008296 15.852374 7.632729 6.124590 5.707979 5.374117 4.422864 3.970528 3.323734 1.098661 13.732281 12.127006 13.364897 11.171720 12.897915 11.865446 15.278932 14.681831 12.827277 12.165820 11.037451 10.012660 17.004073 16.743481 8.000871 7.990731 8.180277 6.583732 6.061129 4.467816 3.698348 1.804245 1.803882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H24N3O(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-7.185925"
                                 y3="0.631747"
                                 z3="-1.332625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.840825"
                                 y3="-0.954223"
                                 z3="0.01132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.064786"
                                 y3="-0.531607"
                                 z3="0.750209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.309987"
                                 y3="-0.230235"
                                 z3="1.090916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.235613"
                                 y3="1.376416"
                                 z3="0.263242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.512629"
                                 y3="0.64582"
                                 z3="-0.143544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.221994"
                                 y3="0.214691"
                                 z3="0.331201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.232778"
                                 y3="-0.732371"
                                 z3="-0.28441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.386197"
                                 y3="2.064679"
                                 z3="1.655323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.806008"
                                 y3="2.419097"
                                 z3="-0.81552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.812653"
                                 y3="1.117871"
                                 z3="-0.377402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.202615"
                                 y3="-1.680053"
                                 z3="-0.655248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.264294"
                                 y3="-2.312224"
                                 z3="-0.049955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.863554"
                                 y3="0.445512"
                                 z3="0.690976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.813345"
                                 y3="0.184424"
                                 z3="-0.752341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.511053"
                                 y3="-1.193447"
                                 z3="-0.889093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.36506"
                                 y3="-1.277902"
                                 z3="1.141345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.653129"
                                 y3="-0.772103"
                                 z3="0.519168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.725786"
                                 y3="-0.506451"
                                 z3="-0.877943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.805419"
                                 y3="-0.55738"
                                 z3="1.311265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.91255"
                                 y3="-0.039217"
                                 z3="-1.460831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.010692"
                                 y3="-0.092435"
                                 z3="0.740894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.064105"
                                 y3="0.171082"
                                 z3="-0.652688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.422202"
                                 y3="0.85619"
                                 z3="-0.56729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.170409"
                                 y3="2.838731"
                                 z3="1.595493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.447542"
                                 y3="2.559264"
                                 z3="1.961486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.676659"
                                 y3="1.341719"
                                 z3="2.436525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.861115"
                                 y3="2.918569"
                                 z3="-0.537196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.585404"
                                 y3="3.195655"
                                 z3="-0.901092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.67955"
                                 y3="1.949781"
                                 z3="-1.806073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.060886"
                                 y3="2.179594"
                                 z3="-0.276243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.97615"
                                 y3="-2.744639"
                                 z3="-0.763089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.815793"
                                 y3="-2.973202"
                                 z3="0.640944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.363317"
                                 y3="-2.706306"
                                 z3="-1.076587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.20617"
                                 y3="-2.275378"
                                 z3="0.232871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.603742"
                                 y3="1.490406"
                                 z3="0.926884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.834157"
                                 y3="0.531637"
                                 z3="-0.939647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.300375"
                                 y3="-1.893383"
                                 z3="-1.180218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.600122"
                                 y3="0.74387"
                                 z3="1.292202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.529504"
                                 y3="-1.564349"
                                 z3="2.19779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.947033"
                                 y3="-2.15229"
                                 z3="0.613345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.848958"
                                 y3="-0.67873"
                                 z3="-1.514395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.773548"
                                 y3="-0.765183"
                                 z3="2.388105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.986053"
                                 y3="0.161556"
                                 z3="-2.53352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.887643"
                                 y3="0.053569"
                                 z3="1.377394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.272935"
                                 y3="1.627624"
                                 z3="0.2115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.780829"
                                 y3="-0.083915"
                                 z3="-0.107746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.152365"
                                 y3="1.210685"
                                 z3="-1.307731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2334999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N3O/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15/h5-12,14,21H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,24,15,16,11,12,19,20,21,22,17,14,18,23,6,8,7,5,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2NCC3C3C3CCC3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2s5;s2s6;s5;s5;s6;s8;s2;s3s7;s11;s12s15;s4;s17;s18;s18;s19;s20;s1s21s22;s1;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;s4;s17;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7106243 0.0696344 0.0679076</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= 18528 NPrTT= 94104 LenC2= 14224 LenP2D= 43848.</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= 288 RedAO= T EigKep= 6.24D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 265 266 266 266 266 MxSgAt= 48 MxSgA2= 48.</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">-1014.05630645205</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.13123690242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074930450363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.08908629266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042150609760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.15640447554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.932681817111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.15650831806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103842512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1010.56844439631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.588063921743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.76722166300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.198777266689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.67532079665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091900866353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.34281918200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.667498385354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.31626474028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026554441720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.35571646047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039451720182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.40454797259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048831512128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.40879681500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004248842404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41024545544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001448640443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41029238337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046927927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030369027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011306899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030413728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030432524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030436798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030438931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030439391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030439413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030439421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.41030439420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1014.41030439</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">1.009323992854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.063433028934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.177026788318e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271414 IEndB=      271414 NGot=   939524096 MDV=    73286147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286147 LenY=    73202762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523324 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=878049400.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 2.89D+03 3.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 7.50D+02 5.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.66D+00 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 5.97D-04 1.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 5.53D-08 1.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.64D-12 1.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.20D-15 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 674 with 147 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 316.62 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">573.683 -18.428 201.548 -32.817 1.683 174.625</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1069.997 -44.690 382.638 -113.286 1.518 341.689</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">PT5060S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Sep  4 12:35:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.87613 -14.20849 -14.20441 -14.19595 -10.10922 -10.07383 -10.06961 -10.06475 -10.05824 -10.05600 -10.05290 -10.03471 -10.02920 -10.02380 -10.02343 -10.02050 -10.01840 -10.01168 -10.01076 -10.01072 -10.00519 -10.00369 -9.99698 -9.99369 -1.09454 -1.05406 -1.05341 -0.91564 -0.90210 -0.87985 -0.86674 -0.81784 -0.80385 -0.79386 -0.78583 -0.77294 -0.75202 -0.74184 -0.72917 -0.70498 -0.70162 -0.68109 -0.66787 -0.64800 -0.63350 -0.62047 -0.61438 -0.58539 -0.57740 -0.56524 -0.55643 -0.54868 -0.54449 -0.53645 -0.52250 -0.51890 -0.51364 -0.50744 -0.50532 -0.50353 -0.50104 -0.48989 -0.48789 -0.48204 -0.47362 -0.46927 -0.46244 -0.45199 -0.45032 -0.44560 -0.43736 -0.43044 -0.42684 -0.42556 -0.42365 -0.41760 -0.40921 -0.40252 -0.37659 -0.36880 -0.36085 -0.35941 -0.34176 -0.32251 -0.31719 -0.28277</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.24099 -0.15633 -0.14944 -0.13216 -0.12867 -0.12105 -0.07052 -0.05002 -0.03719 -0.03407 -0.03182 -0.02102 -0.01577 -0.01547 -0.00169 -0.00053 0.00296 0.00664 0.01308 0.01413 0.01916 0.02246 0.02509 0.03035 0.03253 0.03587 0.03793 0.04698 0.05469 0.05708 0.06510 0.06532 0.06691 0.07049 0.07555 0.08178 0.08476 0.08929 0.09535 0.09766 0.09861 0.10014 0.10916 0.11227 0.11640 0.12273 0.12688 0.13545 0.14075 0.14492 0.14723 0.15392 0.15665 0.15861 0.17345 0.18069 0.18252 0.18671 0.19364 0.19975 0.20342 0.20836 0.21690 0.22062 0.22131 0.23191 0.23457 0.23561 0.24427 0.24544 0.24670 0.25322 0.25589 0.25918 0.27093 0.27159 0.27725 0.28417 0.29030 0.29146 0.29452 0.29998 0.30323 0.30480 0.30766 0.30878 0.31080 0.31387 0.32791 0.33253 0.33575 0.34358 0.34612 0.35351 0.35759 0.36497 0.36765 0.37806 0.39207 0.39945 0.41196 0.41539 0.42256 0.43828 0.45531 0.46587 0.47958 0.49047 0.49792 0.50445 0.51204 0.52140 0.52825 0.53217 0.54803 0.55081 0.56507 0.59204 0.60137 0.60845 0.62416 0.63165 0.65025 0.66022 0.67214 0.69124 0.70241 0.71114 0.76271 0.76856 0.77635 0.78766 0.80380 0.80502 0.82613 0.82824 0.83588 0.83689 0.84567 0.87663 0.87790 0.88471 0.90511 0.91865 0.93563 0.94814 0.95170 0.96168 0.96489 0.96783 0.97766 0.98614 1.00045 1.01172 1.01314 1.02667 1.02861 1.04395 1.05451 1.06171 1.07832 1.08116 1.09367 1.11034 1.13004 1.14062 1.16126 1.19167 1.19565 1.22124 1.24602 1.27100 1.30916 1.36937 1.38366 1.39812 1.43798 1.70235 22.18849 22.19635 22.31942 22.41536 22.42816 22.43864 22.44008 22.47108 22.47745 22.49524 22.49709 22.50680 22.53250 22.55379 22.56007 22.57087 22.61689 22.63310 22.68195 22.68619 31.24338 31.37695 31.40577 41.47528</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.251874 -0.177026 0.031648 -0.283210 -0.053275 0.341023 0.390565 0.206939 -0.672438 -0.671588 -0.408736 -0.322055 -0.663442 -0.386605 -0.227927 -0.213712 -0.505813 0.424046 -0.338384 -0.396487 -0.337478 -0.340149 0.330758 -0.535327 0.243547 0.218331 0.245100 0.219706 0.243638 0.244552 0.257456 0.265667 0.261519 0.261751 0.306271 0.241453 0.252503 0.253683 0.319424 0.255084 0.254572 0.236947 0.235658 0.266347 0.256995 0.227577 0.231446 0.261319</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.251874 -0.177026 0.031648 0.036214 -0.053275 0.341023 0.390565 0.206939 0.034540 0.036309 -0.151281 -0.056388 0.166098 -0.145152 0.024575 0.039970 0.003843 0.424046 -0.101437 -0.160828 -0.071131 -0.083153 0.330758 0.185015</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.27884647e+00 1.15050814e-01 9.71024568e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.73683018e+02 -1.84275443e+01 2.01548065e+02 -3.28173751e+01 1.68263992e+00 1.74624636e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.4297 -5.9298 -0.0009 -0.0005 0.0008 2.4065 4.9959 17.3828 22.2477</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">-1.6156 17.3476 22.2192 42.9328 66.1108 77.4354 100.2912 101.3787 122.7300 142.4812 154.2112 176.8209 182.6666 215.4970 218.9961 223.2015 236.1999 237.4225 253.7410 273.5450 294.5449 308.2885 313.0078 327.9639 351.5171 362.6799 381.9480 415.0807 439.6946 470.8157 474.0289 514.7809 528.8348 542.7866 553.9445 564.8926 579.5018 625.3044 631.0733 683.4674 695.5991 713.8429 725.3310 745.7992 756.1455 766.7865 769.8900 815.9402 823.4354 839.1186 874.9009 875.8028 892.8975 927.3535 933.0742 943.0872 947.2171 954.7387 967.8815 977.9283 999.1757 999.3443 1007.9196 1010.1165 1021.2769 1047.9224 1065.7618 1110.8304 1114.9196 1117.4381 1125.8134 1131.9055 1137.2848 1155.6146 1162.4194 1181.0492 1183.5459 1194.1077 1216.3022 1226.5949 1245.8057 1247.2891 1270.5392 1287.2850 1301.2615 1309.1784 1320.4403 1375.2938 1384.0906 1389.9877 1403.4616 1412.1668 1422.8121 1427.8593 1436.6151 1451.0930 1459.5395 1460.1079 1461.4024 1463.5272 1468.4979 1469.9986 1470.6950 1479.9156 1482.2550 1491.5582 1504.2831 1510.3706 1518.0338 1575.6717 1578.6105 1610.2624 1622.2918 1624.1830 2973.9312 2993.0502 2993.7038 2997.8527 3002.9692 3048.1428 3068.4084 3072.2228 3089.7606 3091.3044 3095.3880 3101.2566 3104.2065 3124.1381 3126.5560 3142.2017 3144.0834 3154.2882 3156.0301 3166.1184 3169.9643 3174.4505 3180.9184 3337.8921</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">5.1255 4.4024 3.4406 4.1331 4.6245 2.6869 1.7891 1.8402 3.2212 2.9835 3.4845 3.0873 2.6550 1.2110 1.3992 3.0869 1.9011 3.1582 1.2563 3.2534 3.5258 2.8045 3.1087 2.7652 3.5138 3.8359 6.0487 2.9791 4.5706 3.6558 3.4686 3.2375 4.8144 4.5991 3.7741 3.4824 3.8371 3.8705 6.3698 1.3397 4.8096 3.6806 4.5803 4.2465 3.2193 3.6610 1.4235 2.0792 1.7847 1.7659 1.4033 1.4933 3.0358 2.1267 2.1511 1.4958 1.5131 1.3824 1.3560 8.1102 1.3705 2.6375 1.8816 1.6739 2.1957 3.4195 2.6434 1.2586 2.0812 1.3448 1.6095 1.9620 1.8260 1.3279 2.3158 1.2232 1.1409 2.2104 2.4228 1.6238 2.6952 3.9961 2.2709 2.3848 1.3452 1.5646 1.5861 2.2511 1.1668 2.6494 1.6573 2.5881 1.2971 3.7292 1.1782 2.3588 1.1937 1.5604 1.1442 1.0573 1.0717 1.0530 1.1462 1.0747 1.1279 1.0434 2.4857 1.8198 3.3752 5.2271 6.4868 7.0272 6.2131 7.7009 1.0327 1.0348 1.0351 1.0628 1.0359 1.0873 1.1047 1.1001 1.1016 1.1006 1.1000 1.1015 1.1013 1.0903 1.0902 1.1003 1.0890 1.0902 1.0997 1.0948 1.0939 1.0954 1.1004 1.0756</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0000 0.0008 0.0010 0.0045 0.0119 0.0095 0.0106 0.0111 0.0286 0.0357 0.0488 0.0569 0.0522 0.0331 0.0395 0.0906 0.0625 0.1049 0.0477 0.1434 0.1802 0.1570 0.1794 0.1752 0.2558 0.2973 0.5199 0.3024 0.5206 0.4775 0.4592 0.5055 0.7933 0.7983 0.6823 0.6547 0.7592 0.8917 1.4946 0.3687 1.3711 1.1050 1.4198 1.3916 1.0845 1.2682 0.4971 0.8156 0.7130 0.7326 0.6329 0.6749 1.4260 1.0776 1.1034 0.7838 0.7999 0.7424 0.7484 4.5698 0.8061 1.5519 1.1263 1.0063 1.3493 2.2124 1.7690 0.9150 1.5242 0.9894 1.2019 1.4811 1.3915 1.0448 1.8437 1.0052 0.9416 1.8570 2.1118 1.4394 2.4646 3.6628 2.1598 2.3284 1.3421 1.5799 1.6293 2.5086 1.3170 3.0159 1.9233 3.0409 1.5471 4.4796 1.4327 2.9264 1.4982 1.9600 1.4398 1.3343 1.3617 1.3406 1.4607 1.3868 1.4600 1.3677 3.3140 2.4459 4.5826 7.6461 9.5243 10.7356 9.6343 11.9691 5.3812 5.4616 5.4658 5.6274 5.5037 5.9519 6.1283 6.1176 6.1964 6.1969 6.2100 6.2419 6.2523 6.2697 6.2787 6.4008 6.3425 6.3907 6.4534 6.4660 6.4767 6.5037 6.5601 7.0608</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.4856 0.2685 1.1297 0.5608 1.1676 0.2732 2.4493 3.1933 1.9585 5.4088 2.2926 0.8246 1.9147 0.5760 0.2897 2.0209 6.6395 15.6513 0.7043 12.9376 2.9885 0.7403 1.7467 5.6348 2.0712 0.0124 3.2408 0.2958 10.9829 7.0308 8.7123 44.0232 3.7239 12.4787 18.1109 1.5294 19.3307 1.8274 0.9564 63.6181 21.7476 2.4239 11.0671 1.4321 6.5802 1.6304 76.4258 26.4160 2.7776 55.8939 7.9857 31.7907 16.8632 24.1762 3.7633 1.8523 0.3598 1.4302 0.7604 63.2493 0.4314 9.8885 9.5494 8.3173 5.1180 46.7806 10.3442 0.1208 0.0403 20.5685 4.7227 0.0496 29.4388 4.0994 91.4537 141.6628 5.1938 3.3682 3.9408 20.5873 5.4186 322.1733 13.5773 0.7810 54.0327 1.0812 130.3670 152.5109 14.3364 14.5063 3.8740 4.6694 27.6645 12.9707 9.7108 35.8071 3.0267 4.8572 57.0758 8.1389 52.5625 20.5466 45.9842 13.1725 12.0677 21.1635 33.8127 376.7955 327.4856 431.4906 19.2753 17.9731 162.3160 5.9745 71.7212 11.1560 14.6074 16.3811 18.3768 15.0703 36.6013 2.7692 5.6007 1.2059 33.6595 9.0367 16.4149 11.7945 9.4083 15.2787 2.2089 0.4509 8.1130 6.3811 9.3504 2.5725 10.9855 106.1780</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2334999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24N3O/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15/h5-12,14,21H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,24,15,16,11,12,19,20,21,22,17,14,18,23,6,8,7,5,4,3,2,1/E:(1,2)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:48ONN2NCC3C3C3CCC3C3CC3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s2s5;s2s6;s5;s5;s6;s8;s2;s3s7;s11;s12s15;s4;s17;s18;s18;s19;s20;s1s21s22;s1;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;s4;s17;s17;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
