<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-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="N"
                        id="a1"
                        x3="-0.7584"
                        y3="0.9650"
                        z3="0.1049"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.4161"
                        y3="-0.1783"
                        z3="0.0636"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.2543"
                        y3="-2.4241"
                        z3="-0.0964"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7074"
                        y3="0.0151"
                        z3="0.0587"/>
                  <atom elementType="C" id="a5" x3="0.5499" y3="0.7003" z3="0.0850"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0114"
                        y3="-0.6078"
                        z3="0.0136"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3257"
                        y3="-1.3457"
                        z3="-0.0151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0727"
                        y3="-1.6637"
                        z3="-0.0383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1714"
                        y3="2.3855"
                        z3="0.1811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0573"
                        y3="0.3972"
                        z3="0.0850"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3915"
                        y3="-0.8684"
                        z3="-0.0064"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4188"
                        y3="1.8619"
                        z3="0.1438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3759"
                        y3="-2.2947"
                        z3="-0.0607"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5931"
                        y3="-2.9792"
                        z3="-0.1105"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0604"
                        y3="-0.5645"
                        z3="0.0384"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8671"
                        y3="-2.1742"
                        z3="-0.0778"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7204"
                        y3="-1.9095"
                        z3="-0.0343"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9680"
                        y3="-3.2298"
                        z3="-0.1301"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.3310"
                        y3="2.9893"
                        z3="-1.2012"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.8290"
                        y3="2.4803"
                        z3="-1.0345"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.8374"
                        y3="2.3523"
                        z3="1.3781"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.6636"
                        y3="3.5966"
                        z3="-0.9783"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.6719"
                        y3="3.4686"
                        z3="1.4343"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.4174"
                        y3="-1.0496"
                        z3="0.6463"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.8252"
                        y3="1.1017"
                        z3="-0.4805"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.7873"
                        y3="-3.6511"
                        z3="0.4623"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.1660"
                        y3="-1.4639"
                        z3="-0.6873"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.0849"
                        y3="4.0907"
                        z3="0.2560"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.0558"
                        y3="2.5165"
                        z3="0.8084"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4676"
                        y3="2.9832"
                        z3="0.7601"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3823"
                        y3="1.4264"
                        z3="0.1168"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.1077"
                        y3="-0.0532"
                        z3="0.0491"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.1665"
                        y3="-3.3597"
                        z3="-0.1208"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.0676"
                        y3="-3.8413"
                        z3="-0.1561"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.4748"
                        y3="-2.6898"
                        z3="-0.0847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.2979"
                        y3="-4.2626"
                        z3="-0.1986"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.6037"
                        y3="2.6365"
                        z3="-1.9313"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.2776"
                        y3="4.0812"
                        z3="-1.1482"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.3148"
                        y3="2.7360"
                        z3="-1.6112"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.5394"
                        y3="2.0908"
                        z3="-2.0070"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.5247"
                        y3="1.8778"
                        z3="2.3051"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.9914"
                        y3="4.0763"
                        z3="-1.8958"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.0006"
                        y3="3.8532"
                        z3="2.3953"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.0634"
                        y3="-1.4984"
                        z3="1.5813"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.6928"
                        y3="-1.8463"
                        z3="-0.0526"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.3308"
                        y3="-0.4951"
                        z3="0.8895"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.6386"
                        y3="1.9073"
                        z3="0.2373"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.8973"
                        y3="1.1074"
                        z3="-0.7081"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.3056"
                        y3="1.3260"
                        z3="-1.4190"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.8571"
                        y3="-3.5539"
                        z3="0.6791"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.2967"
                        y3="-3.9078"
                        z3="1.4081"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.6678"
                        y3="-4.4819"
                        z3="-0.2410"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.3739"
                        y3="-0.6460"
                        z3="0.0104"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.1238"
                        y3="-1.9328"
                        z3="-0.9395"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.7643"
                        y3="-1.0487"
                        z3="-1.6185"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.7361"
                        y3="4.9587"
                        z3="0.2998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 25 H 28 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.28759999999977</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/C25H28N3/c1-6-28-24-17-20(27(4)5)13-15-22(24)21-14-12-19(26(2)3)16-23(21)25(28)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,27,24,25,9,28,22,23,20,21,18,17,14,13,11,10,12,16,15,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:56NNNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s6s7;s1;s4;s6;s5;s7;s8;s2s10;s3s11;s13s15;s14s16;s9;s12;s12;s20;s21;s2;s2;s3;s3;s22s23;s9;s9;s10;s11;s13;s14;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11040.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=000148981.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">000148981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">4 5 9 15 24 25 16 26 27 7 10 6 12 8 11 8 13 14 19 29 30 15 31 16 32 20 21 17 33 18 34 17 18 35 36 37 38 39 22 40 23 41 28 42 28 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3435 1.335 1.4813 1.4099 1.4496 1.4498 1.4097 1.4497 1.4499 1.4152 1.4032 1.389 1.4518 1.4138 1.4046 1.4343 1.4162 1.4165 1.5168 1.0922 1.0899 1.3904 1.0798 1.3915 1.0865 1.3925 1.3926 1.3988 1.0871 1.3977 1.0871 1.3892 1.3876 1.0865 1.0864 1.0893 1.0945 1.0955 1.3949 1.0869 1.3949 1.0873 1.3947 1.086 1.395 1.086 1.0959 1.095 1.0959 1.095 1.096 1.0959 1.0959 1.096 1.0951 1.095 1.0958 1.0959 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">4 4 5 15 15 24 16 16 26 1 1 7 1 1 6 5 5 8 4 4 8 6 6 7 1 1 1 19 19 29 4 4 15 6 6 16 5 5 20 7 7 17 8 8 18 2 2 10 3 3 11 13 13 15 14 14 16 9 9 9 37 37 38 12 12 22 12 12 23 20 20 28 21 21 28 2 2 2 44 44 45 2 2 2 47 47 48 3 3 3 50 50 51 3 3 3 53 53 54 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 9 9 24 25 25 26 27 27 7 10 10 6 12 12 8 11 11 8 13 13 7 14 14 19 29 30 29 30 30 15 31 31 16 32 32 20 21 21 17 33 33 18 34 34 10 17 17 11 18 18 15 35 35 16 36 36 37 38 39 38 39 39 22 40 40 23 41 41 28 42 42 28 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 23 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">123.4731 118.8711 117.6558 120.4475 120.4302 119.1193 120.4476 120.4473 119.1019 119.4135 119.1015 121.485 120.8729 115.2958 123.8313 118.9902 120.1272 120.8826 118.4886 116.4875 125.0239 118.7617 116.8425 124.3958 111.3576 111.7367 111.9126 112.9837 109.4982 98.7432 120.336 123.3445 116.3028 120.7062 120.512 118.7752 119.8249 119.8392 120.336 121.845 121.0271 117.1277 121.9115 121.0187 117.0696 120.2425 120.0984 119.6591 120.2229 120.1508 119.6264 120.1874 117.951 121.8572 120.0308 118.0381 121.9271 114.3078 110.3565 110.091 108.8448 105.8951 107.0143 119.8375 121.2974 118.8322 119.8265 121.0335 119.1399 119.9934 120.0029 120.002 119.9989 120.0084 119.9927 111.4685 110.7618 111.1499 109.1375 106.6855 107.4676 110.8209 111.0116 111.6109 107.3971 109.2678 106.5515 111.105 111.4838 110.762 106.6811 107.5107 109.1295 110.7549 111.1006 111.5135 107.4763 109.1496 106.6753 120.0077 119.9991 119.9931</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">5 5 9 9 4 4 9 9 4 4 4 5 5 5 24 24 25 25 15 15 15 25 25 25 15 15 15 24 24 24 26 26 27 27 16 16 16 27 27 27 16 16 16 26 26 26 1 1 10 10 1 1 7 7 1 1 12 12 1 1 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 8 8 6 6 7 7 1 1 1 29 29 29 30 30 30 4 4 31 31 6 6 32 32 5 5 21 21 5 5 20 20 7 7 33 33 8 8 34 34 2 2 10 10 3 3 11 11 12 12 40 40 12 12 41 41 20 20 42 42 21 21 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">4 4 4 4 5 5 5 5 9 9 9 9 9 9 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 7 7 7 7 10 10 10 10 6 6 6 6 12 12 12 12 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">7 10 7 10 6 12 6 12 19 29 30 19 29 30 10 17 10 17 44 45 46 44 45 46 47 48 49 47 48 49 11 18 11 18 50 51 52 50 51 52 53 54 55 53 54 55 8 13 8 13 15 31 15 31 8 11 8 11 20 21 20 21 7 14 7 14 16 32 16 32 6 14 6 14 17 33 17 33 18 34 18 34 37 38 39 37 38 39 37 38 39 2 17 2 17 3 18 3 18 22 40 22 40 23 41 23 41 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 28 42 28 42 28 43 28 43 23 56 23 56 22 56 22 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">0.0076 -179.9991 179.9602 -0.0464 -0.0058 -179.9564 -179.959 0.0904 -89.9956 37.3961 147.0757 89.9598 -142.6484 -32.9689 -150.0592 29.9931 29.2981 -150.6497 42.3401 -79.3844 161.2185 -137.0256 101.25 -18.1471 -80.6709 160.0719 41.3603 98.6949 -20.5624 -139.274 149.9831 -29.9916 -30.6742 149.3512 -160.8721 -42.0189 79.7059 19.7764 138.6295 -99.6456 80.4635 -160.1651 -41.3026 -100.185 19.1864 138.0489 -0.0104 179.995 179.9965 0.0019 179.9993 1.5407 -0.0075 -178.4661 0.0069 -179.9998 179.9531 -0.0536 -90.054 89.9233 89.9971 -90.0256 -0.0099 179.9932 179.9968 0.0 -179.9972 0.9477 -0.004 -179.0591 0.0116 -179.9918 -179.9943 0.0023 0.0001 179.8317 -179.9941 -0.1625 -0.0074 -179.8309 179.9959 0.1725 -36.6274 -159.6947 82.3984 -163.3396 73.5931 -44.3139 87.6743 -35.393 -153.3 -179.9369 0.0111 -1.3732 178.5747 -179.9594 0.0154 -0.8882 179.0866 179.9848 -2.1261 0.0077 177.8967 -179.981 0.0753 -0.0039 -179.9476 0.0036 179.2596 -179.8343 -0.5783 0.019 -179.2734 179.849 0.5566 179.9389 0.7127 -0.0091 -179.2354 179.9522 -0.7837 -0.0226 179.2415 -0.0098 179.5239 -177.9509 1.5828 0.0022 -179.9653 179.9471 -0.0205 0.0082 179.8908 -179.5255 0.3571 -0.0044 -179.887 179.9631 0.0805</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">310</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 25200 NPrTT= 127932 LenC2= 21096 LenP2D= 64327.</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= 336 RedAO= T EigKep= 1.81D-04 NBF= 336</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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 15 out of a maximum of 310</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="162">0.00085 0.00209 0.00334 0.01033 0.01040 0.01099 0.01158 0.01246 0.01408 0.01578 0.01696 0.01760 0.01773 0.01827 0.01870 0.01929 0.01979 0.01989 0.02007 0.02012 0.02026 0.02030 0.02038 0.02093 0.02099 0.02129 0.02144 0.02156 0.02157 0.02158 0.02158 0.02163 0.02170 0.02175 0.02179 0.02182 0.02197 0.02204 0.02217 0.02420 0.02778 0.04969 0.05344 0.05543 0.05842 0.07230 0.07248 0.07289 0.07293 0.07522 0.07542 0.07562 0.07606 0.09729 0.13336 0.15284 0.15574 0.15968 0.15973 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16011 0.16026 0.16057 0.16079 0.16138 0.16259 0.16429 0.16601 0.21997 0.21999 0.22403 0.22431 0.22500 0.23129 0.23501 0.23597 0.23736 0.24655 0.24823 0.24862 0.24954 0.24989 0.25001 0.25008 0.25054 0.25242 0.25711 0.28633 0.32567 0.33049 0.33925 0.34097 0.34116 0.34136 0.34141 0.34146 0.34149 0.34160 0.34223 0.34238 0.34241 0.34255 0.34276 0.34354 0.34615 0.34761 0.34984 0.35060 0.35123 0.35152 0.35170 0.35211 0.35234 0.35255 0.35273 0.35278 0.35280 0.35771 0.36201 0.37907 0.38190 0.38266 0.38301 0.38533 0.39415 0.40240 0.40646 0.41275 0.41429 0.41951 0.42278 0.42659 0.43458 0.43729 0.44426 0.45428 0.45529 0.45767 0.46093 0.46478 0.46520 0.46701 0.46770 0.46820 0.47477 0.48263 0.49718 0.59638 0.67276</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="300">2.69613 2.59710 2.84379 2.61936 2.78938 2.78150 2.62073 2.78678 2.78139 2.72306 2.67839 2.71412 2.83453 2.73427 2.69838 2.72340 2.70602 2.70188 2.91223 2.08275 2.07592 2.69021 2.05553 2.67903 2.06052 2.68143 2.68344 2.62207 2.06540 2.62780 2.06568 2.72803 2.73667 2.06418 2.06586 2.08437 2.08650 2.08336 2.67040 2.07107 2.66953 2.07106 2.67240 2.06906 2.67333 2.06902 2.09162 2.09166 2.07843 2.09449 2.07800 2.09482 2.07863 2.09250 2.09273 2.09425 2.07861 2.09447 2.06903 2.13537 2.06587 2.08169 2.10531 2.09534 2.08253 2.10893 2.08737 2.08687 2.06320 2.10659 2.11337 2.11124 2.07978 2.09215 2.07433 2.09702 2.11183 2.09987 2.03649 2.14682 2.08230 2.04089 2.15999 1.96480 1.87957 1.87680 1.95368 1.91632 1.86850 2.11507 2.10024 2.06786 2.11613 2.06447 2.10258 2.10200 2.09318 2.08668 2.13883 2.08264 2.06171 2.12586 2.09712 2.06021 2.12237 2.10764 2.05317 2.13209 2.10637 2.04472 2.10941 2.07680 2.09698 2.12693 2.06864 2.08761 1.93296 1.90596 1.96135 1.88072 1.89082 1.88984 2.09627 2.09295 2.09385 2.09636 2.09170 2.09512 2.09772 2.08903 2.09643 2.09735 2.08920 2.09662 1.94935 1.94968 1.90537 1.89639 1.88021 1.88031 1.94625 1.91151 1.94825 1.88106 1.89331 1.88110 1.90447 1.95181 1.95222 1.87852 1.87895 1.89505 1.94636 1.91186 1.94671 1.88376 1.88890 1.88410 2.09174 2.09585 2.09558 0.00070 3.13525 3.11815 -0.03048 0.00568 -3.12994 -3.11157 0.03601 -1.38500 0.77691 2.78520 1.73321 -2.38805 -0.37977 3.13563 -0.00533 -0.00644 3.13579 1.06409 -1.06397 3.14149 -2.07703 2.07809 0.00037 -1.04796 -3.12847 1.07291 2.09317 0.01266 -2.06915 -3.13726 0.00257 -0.00111 3.13871 -3.13895 -1.06271 1.06722 0.00809 2.08433 -2.06893 1.05564 3.13981 -1.05856 -2.09133 -0.00716 2.07765 -0.00911 3.13137 3.13955 -0.00316 -3.12548 0.02380 0.00887 -3.12504 -0.00355 3.13517 3.13202 -0.01244 -1.59727 1.59971 1.55024 -1.53597 -0.00478 3.13806 3.13971 -0.00063 -3.13772 0.00115 0.00093 3.13981 0.01111 -3.13183 -3.12930 0.01096 -0.00255 -3.13947 3.13790 0.00098 -0.00018 -3.14002 -3.14046 0.00289 -1.14371 3.07107 0.97369 3.01921 0.95080 -1.14658 0.94653 -1.12187 3.06394 3.13363 -0.00859 -0.01551 3.12546 3.13950 -0.00039 0.00068 -3.13921 -3.10771 0.01800 -0.02130 3.10441 3.10996 -0.02924 0.02327 -3.11594 0.00264 -3.13796 3.13962 -0.00098 0.00072 -3.13994 3.14060 -0.00007 -3.13929 0.00130 0.00292 -3.13967 -3.14034 0.00031 -0.00043 3.14022 0.00582 -3.13925 -3.11988 0.01824 -0.00975 3.13549 3.12945 -0.00849 0.00783 -3.13933 -3.13027 0.00576 -0.00586 3.14130 3.13207 -0.00396</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000049 0.000010 0.008258 0.001482</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.419989e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">4 5 9 15 24 25 16 26 27 7 10 6 12 8 11 8 13 14 19 29 30 15 31 16 32 20 21 17 33 18 34 17 18 35 36 37 38 39 22 40 23 41 28 42 28 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4267 1.3743 1.5049 1.3861 1.4761 1.4719 1.3868 1.4747 1.4719 1.441 1.4174 1.4362 1.4999 1.4469 1.4279 1.4411 1.432 1.4298 1.5411 1.1021 1.0985 1.4236 1.0877 1.4177 1.0904 1.4189 1.42 1.3875 1.093 1.3906 1.0931 1.4436 1.4482 1.0923 1.0932 1.103 1.1041 1.1025 1.4131 1.096 1.4126 1.096 1.4142 1.0949 1.4147 1.0949 1.1068 1.1069 1.0998 1.1083 1.0996 1.1086 1.1 1.1073 1.1074 1.1082 1.0999 1.1084 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">4 4 5 15 15 24 16 16 26 1 1 7 1 1 6 5 5 8 4 4 8 6 6 7 1 1 1 19 19 29 4 4 15 6 6 16 5 5 20 7 7 17 8 8 18 2 2 10 3 3 11 13 13 15 14 14 16 9 9 9 37 37 38 12 12 22 12 12 23 20 20 28 21 21 28 2 2 2 44 44 45 2 2 2 47 47 48 3 3 3 50 50 51 3 3 3 53 53 54 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 9 9 24 25 25 26 27 27 7 10 10 6 12 12 8 11 11 8 13 13 7 14 14 19 29 30 29 30 30 15 31 31 16 32 32 20 21 21 17 33 33 18 34 34 10 17 17 11 18 18 15 35 35 16 36 36 37 38 39 38 39 39 22 40 40 23 41 41 28 42 42 28 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 23 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">122.3499 118.3666 119.2698 120.6344 120.0497 119.3159 120.8344 119.6021 119.562 118.2102 120.6992 121.0893 120.9655 119.1595 119.8741 118.8487 120.1511 121.0 120.3144 116.6812 123.0044 119.3082 116.9337 123.758 112.5806 107.6866 107.5344 111.9403 109.7903 107.0587 121.1832 120.3359 118.4794 121.2451 118.2847 120.47 120.4447 119.9217 119.5581 122.5447 119.3284 118.1264 121.8028 120.1566 118.0405 121.5972 120.7651 117.6377 122.1633 120.6829 117.1537 120.8618 118.9877 120.1505 121.8646 118.5225 119.6128 110.7497 109.1988 112.3837 107.7551 108.335 108.2815 120.108 119.9186 119.967 120.1127 119.846 120.0412 120.1901 119.6931 120.1165 120.1691 119.7035 120.1271 111.6861 111.7114 109.1698 108.6551 107.7197 107.7426 111.5001 109.5225 111.6327 107.7782 108.48 107.781 109.1182 111.8264 111.8546 107.624 107.6669 108.578 111.5127 109.5414 111.5419 107.9322 108.2274 107.9513 119.8482 120.0833 120.0676</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">5 5 9 9 4 4 9 9 4 4 4 5 5 5 24 24 25 25 15 15 15 25 25 25 15 15 15 24 24 24 26 26 27 27 16 16 16 27 27 27 16 16 16 26 26 26 1 1 10 10 1 1 7 7 1 1 12 12 1 1 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 8 8 6 6 7 7 1 1 1 29 29 29 30 30 30 4 4 31 31 6 6 32 32 5 5 21 21 5 5 20 20 7 7 33 33 8 8 34 34 2 2 10 10 3 3 11 11 12 12 40 40 12 12 41 41 20 20 42 42 21 21 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">4 4 4 4 5 5 5 5 9 9 9 9 9 9 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 7 7 7 7 10 10 10 10 6 6 6 6 12 12 12 12 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">7 10 7 10 6 12 6 12 19 29 30 19 29 30 10 17 10 17 44 45 46 44 45 46 47 48 49 47 48 49 11 18 11 18 50 51 52 50 51 52 53 54 55 53 54 55 8 13 8 13 15 31 15 31 8 11 8 11 20 21 20 21 7 14 7 14 16 32 16 32 6 14 6 14 17 33 17 33 18 34 18 34 37 38 39 37 38 39 37 38 39 2 17 2 17 3 18 3 18 22 40 22 40 23 41 23 41 15 35 15 35 16 36 16 36 13 35 13 35 14 36 14 36 28 42 28 42 28 43 28 43 23 56 23 56 22 56 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">0.0719 179.6703 178.7131 -1.6886 0.312 -179.3301 -178.3173 2.0406 -79.3863 44.4864 159.5526 99.2977 -136.8295 -21.7634 179.5808 -0.3713 -0.3723 179.6755 60.9474 -60.9812 179.961 -119.0991 118.9723 -0.0855 -59.9152 -179.1146 61.5992 120.131 0.9316 -118.3546 -179.6707 0.236 -0.1125 179.7941 -179.8724 -60.9242 61.1087 0.5692 119.5174 -118.4496 60.4526 179.8639 -60.6825 -119.9835 -0.5722 118.8813 -0.5338 179.4178 179.8694 -0.1789 -179.0682 1.393 0.5185 -179.0203 -0.2288 179.606 179.4108 -0.7544 -91.4676 91.7062 88.8864 -87.9399 -0.2298 179.8325 179.9369 -0.0009 -179.7916 0.057 0.0396 179.8881 0.6107 -179.456 -179.3378 0.5955 -0.1506 -179.8938 179.7997 0.0564 -0.0364 -179.9429 -179.9711 0.1224 -65.5528 175.9426 55.7682 172.9645 54.4598 -65.7145 54.2102 -64.2944 175.5312 179.5355 -0.511 -0.9174 179.0362 179.8697 -0.0401 0.0244 -179.8853 -178.057 1.0261 -1.2192 177.8639 178.1904 -1.6757 1.3358 -178.5302 0.1466 -179.8053 179.8928 -0.0591 0.0362 -179.9156 179.9445 -0.0072 -179.8621 0.0892 0.1839 -179.8648 -179.9083 0.0429 0.0029 179.9541 0.3296 -179.8699 -178.753 1.0474 -0.5629 179.6469 179.3029 -0.4873 0.4511 -179.8691 -179.3485 0.3313 -0.3341 179.986 179.4552</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-0.7584"
                                 y3="0.9650"
                                 z3="0.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.4161"
                                 y3="-0.1783"
                                 z3="0.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.2543"
                                 y3="-2.4241"
                                 z3="-0.0964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.7074"
                                 y3="0.0151"
                                 z3="0.0587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.5499" y3="0.7003" z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0114"
                                 y3="-0.6078"
                                 z3="0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3257"
                                 y3="-1.3457"
                                 z3="-0.0151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0727"
                                 y3="-1.6637"
                                 z3="-0.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1714"
                                 y3="2.3855"
                                 z3="0.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0573"
                                 y3="0.3972"
                                 z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3915"
                                 y3="-0.8684"
                                 z3="-0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4188"
                                 y3="1.8619"
                                 z3="0.1438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.3759"
                                 y3="-2.2947"
                                 z3="-0.0607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5931"
                                 y3="-2.9792"
                                 z3="-0.1105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.0604"
                                 y3="-0.5645"
                                 z3="0.0384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.8671"
                                 y3="-2.1742"
                                 z3="-0.0778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7204"
                                 y3="-1.9095"
                                 z3="-0.0343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.9680"
                                 y3="-3.2298"
                                 z3="-0.1301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.3310"
                                 y3="2.9893"
                                 z3="-1.2012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.8290"
                                 y3="2.4803"
                                 z3="-1.0345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.8374"
                                 y3="2.3523"
                                 z3="1.3781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.6636"
                                 y3="3.5966"
                                 z3="-0.9783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.6719"
                                 y3="3.4686"
                                 z3="1.4343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.4174"
                                 y3="-1.0496"
                                 z3="0.6463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.8252"
                                 y3="1.1017"
                                 z3="-0.4805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.7873"
                                 y3="-3.6511"
                                 z3="0.4623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.1660"
                                 y3="-1.4639"
                                 z3="-0.6873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.0849"
                                 y3="4.0907"
                                 z3="0.2560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.0558"
                                 y3="2.5165"
                                 z3="0.8084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.4676"
                                 y3="2.9832"
                                 z3="0.7601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.3823"
                                 y3="1.4264"
                                 z3="0.1168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.1077"
                                 y3="-0.0532"
                                 z3="0.0491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.1665"
                                 y3="-3.3597"
                                 z3="-0.1208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.0676"
                                 y3="-3.8413"
                                 z3="-0.1561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.4748"
                                 y3="-2.6898"
                                 z3="-0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.2979"
                                 y3="-4.2626"
                                 z3="-0.1986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.6037"
                                 y3="2.6365"
                                 z3="-1.9313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2776"
                                 y3="4.0812"
                                 z3="-1.1482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.3148"
                                 y3="2.7360"
                                 z3="-1.6112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.5394"
                                 y3="2.0908"
                                 z3="-2.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.5247"
                                 y3="1.8778"
                                 z3="2.3051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.9914"
                                 y3="4.0763"
                                 z3="-1.8958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.0006"
                                 y3="3.8532"
                                 z3="2.3953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.0634"
                                 y3="-1.4984"
                                 z3="1.5813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.6928"
                                 y3="-1.8463"
                                 z3="-0.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.3308"
                                 y3="-0.4951"
                                 z3="0.8895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.6386"
                                 y3="1.9073"
                                 z3="0.2373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.8973"
                                 y3="1.1074"
                                 z3="-0.7081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.3056"
                                 y3="1.3260"
                                 z3="-1.4190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.8571"
                                 y3="-3.5539"
                                 z3="0.6791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.2967"
                                 y3="-3.9078"
                                 z3="1.4081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.6678"
                                 y3="-4.4819"
                                 z3="-0.2410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.3739"
                                 y3="-0.6460"
                                 z3="0.0104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.1238"
                                 y3="-1.9328"
                                 z3="-0.9395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.7643"
                                 y3="-1.0487"
                                 z3="-1.6185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.7361"
                                 y3="4.9587"
                                 z3="0.2998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 28 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.28759999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N3/c1-6-28-24-17-20(27(4)5)13-15-22(24)21-14-12-19(26(2)3)16-23(21)25(28)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,27,24,25,9,28,22,23,20,21,18,17,14,13,11,10,12,16,15,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:56NNNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s6s7;s1;s4;s6;s5;s7;s8;s2s10;s3s11;s13s15;s14s16;s9;s12;s12;s20;s21;s2;s2;s3;s3;s22s23;s9;s9;s10;s11;s13;s14;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2502981 0.1235773 0.0869278</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.536463"
                                 y3="1.955997"
                                 z3="0.050441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.387936"
                                 y3="-2.279569"
                                 z3="0.085533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.554347"
                                 y3="-2.939592"
                                 z3="0.042906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.172849"
                                 y3="-0.583031"
                                 z3="0.097449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.90328"
                                 y3="-2.140099"
                                 z3="0.022149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.73795"
                                 y3="-1.959566"
                                 z3="0.103355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.919686"
                                 y3="-3.202965"
                                 z3="0.029555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.650149"
                                 y3="3.006038"
                                 z3="-1.401403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.031116"
                                 y3="2.485047"
                                 z3="-1.169721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.03233"
                                 y3="2.456804"
                                 z3="1.28323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.991744"
                                 y3="3.521326"
                                 z3="-1.155303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.990816"
                                 y3="3.494492"
                                 z3="1.292517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.544741"
                                 y3="-1.3297"
                                 z3="0.138488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.947666"
                                 y3="1.143409"
                                 z3="0.118976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.732727"
                                 y3="-3.827335"
                                 z3="-0.007297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.238272"
                                 y3="-1.331841"
                                 z3="-0.004925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.469593"
                                 y3="4.031001"
                                 z3="0.074237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.066165"
                                 y3="2.661249"
                                 z3="0.735613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.407949"
                                 y3="3.164255"
                                 z3="0.376217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.482084"
                                 y3="1.468039"
                                 z3="0.047887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.109994"
                                 y3="0.033314"
                                 z3="0.022222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.10875"
                                 y3="-3.336247"
                                 z3="0.092711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.132943"
                                 y3="-3.789595"
                                 z3="0.046958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.473192"
                                 y3="-2.767149"
                                 z3="0.122845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.250287"
                                 y3="-4.24497"
                                 z3="0.023786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.779918"
                                 y3="3.004102"
                                 z3="-2.079127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.03584"
                                 y3="4.039422"
                                 z3="-1.351607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.432864"
                                 y3="2.365546"
                                 z3="-1.840192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.678463"
                                 y3="2.078737"
                                 z3="-2.124539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.671335"
                                 y3="2.034875"
                                 z3="2.228099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.367213"
                                 y3="3.926008"
                                 z3="-2.100844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.364278"
                                 y3="3.879552"
                                 z3="2.246984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.453587"
                                 y3="-1.967481"
                                 z3="1.038489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.483441"
                                 y3="-1.973798"
                                 z3="-0.759572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.543816"
                                 y3="-0.870057"
                                 z3="0.153723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.555805"
                                 y3="1.685633"
                                 z3="1.002602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.045531"
                                 y3="1.195532"
                                 z3="0.152736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.611595"
                                 y3="1.67242"
                                 z3="-0.795413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.832624"
                                 y3="-3.834712"
                                 z3="-0.015757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.400627"
                                 y3="-4.383824"
                                 z3="0.890557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.386055"
                                 y3="-4.371029"
                                 z3="-0.907629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.139211"
                                 y3="-0.689604"
                                 z3="0.892745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.256927"
                                 y3="-1.746729"
                                 z3="-0.013767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.121899"
                                 y3="-0.692763"
                                 z3="-0.902986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.212307"
                                 y3="4.835399"
                                 z3="0.083376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 28 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.28759999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N3/c1-6-28-24-17-20(27(4)5)13-15-22(24)21-14-12-19(26(2)3)16-23(21)25(28)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,27,24,25,9,28,22,23,20,21,18,17,14,13,11,10,12,16,15,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:56NNNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s6s7;s1;s4;s6;s5;s7;s8;s2s10;s3s11;s13s15;s14s16;s9;s12;s12;s20;s21;s2;s2;s3;s3;s22s23;s9;s9;s10;s11;s13;s14;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2475122 0.1177899 0.0832575</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= 319 319 320 320 320 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 25200 NPrTT= 127932 LenC2= 20927 LenP2D= 63540.</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= 336 RedAO= T EigKep= 1.78D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 321 321 321 321 321 MxSgAt= 56 MxSgA2= 56.</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">-1131.53301664654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.64816246886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115145822321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.49747096402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.150691504840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.09656798737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.400902976658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.09631061193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000257375434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.42432949643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.671981115505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.80069718854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.376367692112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.93779388751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137096698967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.93849756590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000703678393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94934905085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010851484957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94960287612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253825266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94972794199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125065867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94974960268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021660695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94975434645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004743772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94975566424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001317781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94975579246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94975579638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94975579679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94975579686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.94975579685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1131.94975580</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.128060730453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.723842966713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.905015859330e+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=      361382 IEndB=      361382 NGot=   402653184 MDV=   402421675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402421675 LenY=   402308338</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">-5.19992923e-01 3.07164743e-01 1.85535069e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010342188 0.042728663 0.013090952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017912548 -0.004061042 -0.003756641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016808564 0.002476090 -0.002820903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042418014 -0.016496479 -0.003482129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002194647 0.012689182 0.001376142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015842581 -0.006883564 -0.003615108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003344645 -0.011978279 -0.000398221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012301175 -0.017889100 -0.000680234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001676932 0.017604999 0.008432614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001943778 0.003715455 -0.006513532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008796268 0.009463257 -0.003293677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012302382 -0.003375134 -0.001535729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012334384 -0.005872251 0.000874419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003249341 -0.011680187 0.000526587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042346221 0.023797723 0.003371576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053376088 0.011269647 0.002355946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022320579 -0.037644797 0.002927270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037762098 -0.022822614 0.003435420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018711055 0.004591655 -0.007208525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005935792 0.000418506 -0.014018613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004720300 0.000035877 0.015433884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003788749 0.005150738 -0.009468074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002768828 0.003798235 0.010948739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005238529 -0.007629411 -0.000711652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001489332 0.006178397 0.002004318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000999244 -0.008414602 -0.001113338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003906092 0.005966622 0.002383868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007736883 0.011425499 0.000028206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009646354 -0.007015692 -0.002540658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013664346 -0.004384560 -0.001039524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001938369 0.005206394 0.000685797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139528 0.004465770 0.000257322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003762887 -0.003773359 -0.000785951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004961752 -0.002129797 -0.000660092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004717927 -0.001662323 -0.000098105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003669350 -0.003742743 -0.000220653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007421085 -0.000860008 -0.001002442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001581286 0.005331655 -0.000178740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006048505 -0.000919937 -0.004286347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002150951 -0.003874088 -0.004102362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291740 -0.004234800 0.004021741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001647697 0.002507317 -0.005244786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001756787 0.001804186 0.005443662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002545690 -0.003566283 0.004262427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005793031 -0.009084901 -0.002839321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002115825 0.004250288 -0.000326230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015523 0.011697411 0.003745562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004084129 -0.002247081 0.000431474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004680920 0.001456821 -0.004511309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003753476 0.002741040 -0.000270986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003716555 -0.002145700 0.004461177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360936 -0.011141521 -0.003022537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005036852 0.010310328 0.002993359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002776417 -0.004068168 0.000324093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003801765 0.003611910 -0.004343891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003716447 0.004904757 0.000273758</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053376088</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010799148</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">-1131.99768897804</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99765901341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029964625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99766300721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003993794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99745393558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000209071621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99747406034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020124759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99745803193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016028417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99747443501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016403079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99747538370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000948694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99747538652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99747538693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99747538694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99747538691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1131.99747539</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.126107169660e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.631925833451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.860492950988e+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=      361382 IEndB=      361382 NGot=   402653184 MDV=   402421675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402421675 LenY=   402308338</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="336">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336</array>
                     <array dataType="xsd:string" dictRef="x:label" size="336">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.126107169660D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17121.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T09:00:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
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                            size="336">1   N  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   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
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                             dictRef="g:totaloccup"
                             rows="336">1.15915 0.83086 0.83760 0.69728 1.02742 1.01695 1.07656 0.00030 0.08973 0.38492 1.15903 0.83124 0.80426 0.70454 0.94228 1.00206 1.16434 0.07477 0.12671 0.36708 1.15902 0.83126 0.80292 0.70680 0.93575 1.00950 1.16588 0.07329 0.13515 0.36536 1.17418 0.81365 0.75960 0.30109 0.91263 0.90446 0.83471 -0.06496 -0.04365 0.18860 1.17427 0.81354 0.76943 0.33045 0.86133 0.98566 0.76794 0.10354 -0.04541 0.19249 1.17418 0.81361 0.74960 0.43512 0.95343 0.91665 0.81164 -0.21242 -0.12979 0.21909 1.17422 0.81371 0.74896 0.44896 0.93325 0.91428 0.80863 -0.14460 -0.17989 0.20959 1.17425 0.81367 0.75149 0.42617 0.92474 0.93527 0.78141 -0.18416 -0.15339 0.21223 1.17421 0.81413 0.73429 0.64962 0.98319 0.75428 0.93836 0.18908 0.06572 0.12059 1.17416 0.81387 0.73823 0.56327 0.90771 0.94947 0.83425 0.12427 0.15790 0.27632 1.17421 0.81378 0.74191 0.62120 0.92757 0.94317 0.79716 0.15548 0.13967 0.24006 1.17420 0.81369 0.74783 0.43045 0.85604 0.86930 0.94236 0.11299 0.00083 -0.19208 1.17433 0.81393 0.74804 0.58938 0.92118 0.95119 0.75636 0.07947 0.14635 0.23145 1.17432 0.81392 0.74746 0.58560 0.93774 0.93370 0.75988 0.13314 0.09584 0.23081 1.17435 0.81387 0.76508 0.33137 0.85477 0.95163 0.79108 -0.12565 -0.22822 0.18545 1.17434 0.81392 0.76453 0.30026 0.84841 0.95887 0.79557 -0.10652 -0.25273 0.19338 1.17431 0.81392 0.75002 0.57484 0.94536 0.93487 0.76448 0.12741 0.10006 0.23460 1.17433 0.81389 0.75374 0.57328 0.93379 0.95667 0.74606 0.08604 0.13917 0.22703 1.17417 0.81433 0.72652 0.67720 0.94535 0.93296 0.86438 0.20052 0.21595 0.11294 1.17434 0.81392 0.75281 0.53245 0.82686 0.87478 0.93677 0.17890 0.10265 0.19408 1.17433 0.81394 0.75030 0.54037 0.82699 0.87784 0.93498 0.17389 0.12162 0.16947 1.17438 0.81409 0.75644 0.52717 0.81079 0.86550 0.94963 0.15190 0.10676 0.07695 1.17438 0.81409 0.75666 0.52408 0.81023 0.86181 0.95226 0.15261 0.08077 0.09840 1.17421 0.81439 0.73444 0.70504 0.87475 0.90614 0.93094 0.16112 0.16601 0.19395 1.17421 0.81438 0.73433 0.70656 0.95560 0.82363 0.93184 0.23710 0.10439 0.19167 1.17421 0.81439 0.73431 0.70400 0.94261 0.83614 0.93242 0.21816 0.11023 0.19544 1.17421 0.81439 0.73462 0.70419 0.89185 0.89093 0.92765 0.18113 0.15714 0.19329 1.17439 0.81410 0.75771 0.54106 0.81966 0.88222 0.91933 0.19714 0.16788 -0.04025 0.51818 0.21801 0.51597 0.18848 0.52131 0.21520 0.51531 0.21133 0.51881 0.24021 0.51932 0.23861 0.51621 0.21882 0.51625 0.21663 0.51551 0.23672 0.51029 0.23725 0.51362 0.24883 0.51955 0.21487 0.51791 0.21505 0.51757 0.22682 0.51729 0.22697 0.51420 0.23672 0.51678 0.24506 0.51271 0.23886 0.51749 0.25299 0.51256 0.23295 0.51429 0.24016 0.51284 0.23872 0.51457 0.23891 0.51724 0.24805 0.51741 0.24905 0.51315 0.23720 0.51441 0.24043 0.51711 0.22554</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.120765 -0.176321 -0.184920 0.219685 0.046767 0.268887 0.272893 0.318322 -0.423465 -0.539447 -0.554205 0.244387 -0.411676 -0.412415 0.486273 0.509974 -0.419873 -0.403997 -0.664325 -0.387577 -0.383736 -0.233601 -0.225299 -0.660999 -0.673713 -0.661914 -0.669401 -0.233259 0.263809 0.295546 0.263486 0.273360 0.240981 0.242069 0.264977 0.267124 0.247765 0.252457 0.237551 0.265584 0.267046 0.255603 0.255739 0.249081 0.238166 0.248432 0.229526 0.254492 0.245549 0.248445 0.246526 0.234701 0.233542 0.249659 0.245154 0.257348</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
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                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.28759999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H28N3/c1-6-28-24-17-20(27(4)5)13-15-22(24)21-14-12-19(26(2)3)16-23(21)25(28)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,27,24,25,9,28,22,23,20,21,18,17,14,13,11,10,12,16,15,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:56NNNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s6s7;s1;s4;s6;s5;s7;s8;s2s10;s3s11;s13s15;s14s16;s9;s12;s12;s20;s21;s2;s2;s3;s3;s22s23;s9;s9;s10;s11;s13;s14;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H28N3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.79494"
                        y3="1.11229"
                        z3="0.04871"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.52191"
                        y3="-0.26562"
                        z3="0.11815"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.25918"
                        y3="-2.43078"
                        z3="0.00693"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.79217"
                        y3="0.09199"
                        z3="0.05756"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.54933"
                        y3="0.82667"
                        z3="0.04444"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.01621"
                        y3="-0.53157"
                        z3="0.04207"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.36017"
                        y3="-1.28268"
                        z3="0.06371"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.04468"
                        y3="-1.60375"
                        z3="0.04931"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.24203"
                        y3="2.54876"
                        z3="0.01252"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.16946"
                        y3="0.4264"
                        z3="0.06875"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.41696"
                        y3="-0.80846"
                        z3="0.02915"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.53646"
                        y3="1.9560"
                        z3="0.05044"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.38794"
                        y3="-2.27957"
                        z3="0.08553"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.55435"
                        y3="-2.93959"
                        z3="0.04291"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.17285"
                        y3="-0.58303"
                        z3="0.09745"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.90328"
                        y3="-2.1401"
                        z3="0.02215"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.73795"
                        y3="-1.95957"
                        z3="0.10336"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.91969"
                        y3="-3.20297"
                        z3="0.02956"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.65015"
                        y3="3.00604"
                        z3="-1.4014"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.03112"
                        y3="2.48505"
                        z3="-1.16972"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.03233"
                        y3="2.4568"
                        z3="1.28323"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.99174"
                        y3="3.52133"
                        z3="-1.1553"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.99082"
                        y3="3.49449"
                        z3="1.29252"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.54474"
                        y3="-1.3297"
                        z3="0.13849"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.94767"
                        y3="1.14341"
                        z3="0.11898"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.73273"
                        y3="-3.82734"
                        z3="-0.0073"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.23827"
                        y3="-1.33184"
                        z3="-0.00493"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.46959"
                        y3="4.0310"
                        z3="0.07424"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.06616"
                        y3="2.66125"
                        z3="0.73561"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.40795"
                        y3="3.16426"
                        z3="0.37622"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.48208"
                        y3="1.46804"
                        z3="0.04789"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.10999"
                        y3="0.03331"
                        z3="0.02222"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.10875"
                        y3="-3.33625"
                        z3="0.09271"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.13294"
                        y3="-3.7896"
                        z3="0.04696"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.47319"
                        y3="-2.76715"
                        z3="0.12285"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.25029"
                        y3="-4.24497"
                        z3="0.02379"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.77992"
                        y3="3.0041"
                        z3="-2.07913"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.03584"
                        y3="4.03942"
                        z3="-1.35161"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.43286"
                        y3="2.36555"
                        z3="-1.84019"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.67846"
                        y3="2.07874"
                        z3="-2.12454"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.67134"
                        y3="2.03487"
                        z3="2.2281"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.36721"
                        y3="3.92601"
                        z3="-2.10084"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.36428"
                        y3="3.87955"
                        z3="2.24698"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.45359"
                        y3="-1.96748"
                        z3="1.03849"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.48344"
                        y3="-1.9738"
                        z3="-0.75957"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.54382"
                        y3="-0.87006"
                        z3="0.15372"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.55581"
                        y3="1.68563"
                        z3="1.0026"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.04553"
                        y3="1.19553"
                        z3="0.15274"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.6116"
                        y3="1.67242"
                        z3="-0.79541"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.83262"
                        y3="-3.83471"
                        z3="-0.01576"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.40063"
                        y3="-4.38382"
                        z3="0.89056"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.38605"
                        y3="-4.37103"
                        z3="-0.90763"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.13921"
                        y3="-0.6896"
                        z3="0.89275"/>
                  <atom elementType="H"
                        id="a54"
                        x3="6.25693"
                        y3="-1.74673"
                        z3="-0.01377"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.1219"
                        y3="-0.69276"
                        z3="-0.90299"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.21231"
                        y3="4.8354"
                        z3="0.08338"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 25 H 28 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.28759999999977</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/C25H28N3/c1-6-28-24-17-20(27(4)5)13-15-22(24)21-14-12-19(26(2)3)16-23(21)25(28)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,27,24,25,9,28,22,23,20,21,18,17,14,13,11,10,12,16,15,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:56NNNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s6s7;s1;s4;s6;s5;s7;s8;s2s10;s3s11;s13s15;s14s16;s9;s12;s12;s20;s21;s2;s2;s3;s3;s22s23;s9;s9;s10;s11;s13;s14;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21097.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=000148981-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">000148981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000112 0.000024 0.045602 0.014115</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">-3.359014e-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">2513.3282042761</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">784</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H28N3(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="N"
                                 id="a1"
                                 x3="-0.775069"
                                 y3="1.076617"
                                 z3="0.097177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.490743"
                                 y3="-0.341061"
                                 z3="0.1154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.307487"
                                 y3="-2.421568"
                                 z3="-0.074588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.764028"
                                 y3="0.048661"
                                 z3="0.06836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.571462"
                                 y3="0.802213"
                                 z3="0.082521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.049293"
                                 y3="-0.551198"
                                 z3="0.030177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.320938"
                                 y3="-1.321774"
                                 z3="0.023921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.086452"
                                 y3="-1.630737"
                                 z3="-0.002165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.233758"
                                 y3="2.509782"
                                 z3="0.113879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.143973"
                                 y3="0.371289"
                                 z3="0.09173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.452235"
                                 y3="-0.816102"
                                 z3="0.007198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.549441"
                                 y3="1.938491"
                                 z3="0.130194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.340614"
                                 y3="-2.32706"
                                 z3="0.008926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.606895"
                                 y3="-2.961274"
                                 z3="-0.05771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.139168"
                                 y3="-0.646586"
                                 z3="0.083149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.94929"
                                 y3="-2.142609"
                                 z3="-0.048797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.693164"
                                 y3="-2.018847"
                                 z3="0.038398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.974314"
                                 y3="-3.212938"
                                 z3="-0.080627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.645847"
                                 y3="3.015507"
                                 z3="-1.282286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.039553"
                                 y3="2.516095"
                                 z3="-1.069612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.041502"
                                 y3="2.39755"
                                 z3="1.380635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.991783"
                                 y3="3.558867"
                                 z3="-1.016954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.991578"
                                 y3="3.441902"
                                 z3="1.428217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.504944"
                                 y3="-1.413397"
                                 z3="0.096447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.927866"
                                 y3="1.063495"
                                 z3="0.168078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.792298"
                                 y3="-3.812781"
                                 z3="-0.140191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.277672"
                                 y3="-1.315064"
                                 z3="-0.045876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.465754"
                                 y3="4.026761"
                                 z3="0.230564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.058624"
                                 y3="2.588906"
                                 z3="0.840546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.404599"
                                 y3="3.118185"
                                 z3="0.500068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.465002"
                                 y3="1.410431"
                                 z3="0.109216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.138444"
                                 y3="0.030927"
                                 z3="0.031333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.052901"
                                 y3="-3.380995"
                                 z3="-0.022788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.073506"
                                 y3="-3.816374"
                                 z3="-0.085026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.421856"
                                 y3="-2.832513"
                                 z3="0.028068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.313319"
                                 y3="-4.251319"
                                 z3="-0.124735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.775769"
                                 y3="3.045561"
                                 z3="-1.959542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.039862"
                                 y3="4.043207"
                                 z3="-1.194503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.423455"
                                 y3="2.385306"
                                 z3="-1.744435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.689996"
                                 y3="2.142386"
                                 z3="-2.038777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.684122"
                                 y3="1.938209"
                                 z3="2.309292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.363776"
                                 y3="4.001114"
                                 z3="-1.946917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.362115"
                                 y3="3.794556"
                                 z3="2.396251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.408456"
                                 y3="-2.083132"
                                 z3="0.972359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.438629"
                                 y3="-2.023471"
                                 z3="-0.824718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.507695"
                                 y3="-0.962714"
                                 z3="0.128508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.540215"
                                 y3="1.57596"
                                 z3="1.071108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.02611"
                                 y3="1.105469"
                                 z3="0.203634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.596268"
                                 y3="1.628518"
                                 z3="-0.726179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.892217"
                                 y3="-3.810956"
                                 z3="-0.148817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.464889"
                                 y3="-4.404621"
                                 z3="0.73653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.449843"
                                 y3="-4.325734"
                                 z3="-1.059966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.173613"
                                 y3="-0.707142"
                                 z3="0.874828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.299643"
                                 y3="-1.721102"
                                 z3="-0.069898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.155956"
                                 y3="-0.644309"
                                 z3="-0.919803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.201949"
                                 y3="4.836251"
                                 z3="0.269387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 28 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.28759999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N3/c1-6-28-24-17-20(27(4)5)13-15-22(24)21-14-12-19(26(2)3)16-23(21)25(28)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,27,24,25,9,28,22,23,20,21,18,17,14,13,11,10,12,16,15,8,7,6,4,5,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:56NNNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s4;s6s7;s1;s4;s6;s5;s7;s8;s2s10;s3s11;s13s15;s14s16;s9;s12;s12;s20;s21;s2;s2;s3;s3;s22s23;s9;s9;s10;s11;s13;s14;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2475122 0.1177899 0.0832575</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= 25200 NPrTT= 127932 LenC2= 20927 LenP2D= 63540.</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= 336 RedAO= T EigKep= 1.78D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 321 321 321 321 321 MxSgAt= 56 MxSgA2= 56.</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">-1131.59555525197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.71244125936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116886007389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.62676357377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.085677685589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.15771291640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.469050657372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.15749741979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000215496615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.62707608270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.530421337087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.84760129622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.220525213515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.97360499329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126003697073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.98445114994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010846156656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99669568908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012244539135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99719226593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000496576848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99733187744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139611513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740512745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073250013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740753827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002410814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740926056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001722290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740942613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740944288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740944529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740944561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740944561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.99740944563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1131.99740945</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.126107574785e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.631926563635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.860493375128e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      361942 IEndB=      361942 NGot=   939524096 MDV=   939292027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939292027 LenY=   939178690</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</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= 939523196 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 2.33D+03 2.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 4.98D+02 2.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 2.02D+00 1.76D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 5.92D-04 2.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.12D-07 1.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.11D-11 1.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 5.34D-15 5.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.09D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 784 with 171 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 350.82 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">540.885 -0.959 336.856 -1.464 1.096 174.706</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1104.369 26.478 695.663 -6.388 9.356 332.699</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">PT13475.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T09:57:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-14.19745 -14.13234 -14.12366 -10.08777 -10.07017 -10.05873 -10.05338 -10.05152 -10.03525 -10.03324 -10.03239 -10.03123 -10.02569 -10.02248 -10.01775 -10.01726 -10.01630 -10.01605 -10.01592 -10.01514 -10.01340 -10.01298 -10.01038 -10.01032 -10.00974 -10.00920 -10.00237 -9.99723 -1.03186 -0.97500 -0.96772 -0.89802 -0.89512 -0.87483 -0.83564 -0.82087 -0.80674 -0.79025 -0.78287 -0.78152 -0.77409 -0.75893 -0.75352 -0.72649 -0.71625 -0.69975 -0.68787 -0.66239 -0.65806 -0.65262 -0.64666 -0.62688 -0.60501 -0.59062 -0.58398 -0.56970 -0.55582 -0.55309 -0.54487 -0.53476 -0.53183 -0.52642 -0.51762 -0.51439 -0.50986 -0.50742 -0.50051 -0.49635 -0.48776 -0.48690 -0.48324 -0.47862 -0.47617 -0.47054 -0.46088 -0.46044 -0.45635 -0.45368 -0.44992 -0.44519 -0.44194 -0.43542 -0.43290 -0.43159 -0.42554 -0.41987 -0.41797 -0.41555 -0.41325 -0.40521 -0.39371 -0.38305 -0.36303 -0.34016 -0.33376 -0.33262 -0.32363 -0.28627 -0.25836</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.21159 -0.15643 -0.15114 -0.14600 -0.14305 -0.11083 -0.08446 -0.04076 -0.02675 -0.02215 -0.01982 -0.01889 -0.01760 -0.00825 -0.00647 -0.00343 -0.00202 0.00119 0.00691 0.00796 0.01618 0.01978 0.02572 0.03303 0.03745 0.03817 0.04000 0.04353 0.04681 0.04920 0.05046 0.05130 0.05450 0.05766 0.05917 0.06432 0.06559 0.07444 0.07903 0.08088 0.08756 0.09057 0.09618 0.09716 0.10220 0.10807 0.11111 0.11642 0.12016 0.12292 0.12461 0.12601 0.13048 0.13646 0.14199 0.14670 0.15077 0.15199 0.16603 0.16814 0.17222 0.17569 0.17958 0.18213 0.18590 0.19344 0.19698 0.20216 0.20759 0.21034 0.21718 0.21833 0.22104 0.22565 0.22707 0.23005 0.23406 0.23955 0.24058 0.24328 0.24831 0.24934 0.25300 0.25585 0.25694 0.26302 0.26668 0.27201 0.27547 0.28113 0.28314 0.28509 0.28805 0.29208 0.29364 0.30095 0.30721 0.30819 0.31495 0.31797 0.32283 0.32500 0.33293 0.33895 0.34226 0.34614 0.35089 0.35511 0.36362 0.37163 0.37393 0.38189 0.38561 0.39304 0.39867 0.41973 0.42165 0.42650 0.43271 0.45176 0.46291 0.46998 0.47599 0.47777 0.48337 0.49267 0.50175 0.51394 0.52014 0.52752 0.53703 0.54745 0.55033 0.55689 0.57100 0.57246 0.58106 0.58536 0.59223 0.61473 0.62720 0.63927 0.65151 0.66566 0.68173 0.68551 0.69927 0.71557 0.74106 0.74661 0.76297 0.77944 0.78457 0.79834 0.81835 0.82348 0.82637 0.83418 0.84485 0.86337 0.86650 0.89162 0.90644 0.92422 0.92960 0.93685 0.94157 0.94820 0.95716 0.96817 0.97255 0.97632 0.97970 0.98262 0.99317 1.00860 1.01076 1.01922 1.02291 1.03071 1.04268 1.04290 1.05296 1.05978 1.06678 1.06974 1.07923 1.08375 1.09329 1.12846 1.14369 1.14611 1.15344 1.16357 1.17151 1.19308 1.22188 1.22845 1.25321 1.26780 1.27323 1.28248 1.34954 1.37533 1.40507 1.43485 1.46795 1.47923 1.52779 22.16860 22.32655 22.36472 22.42231 22.43257 22.43897 22.44193 22.45031 22.46551 22.47686 22.48379 22.48909 22.50049 22.51943 22.53040 22.56590 22.56990 22.58465 22.62029 22.64403 22.66754 22.67506 22.67825 22.68832 22.72145 31.40074 31.45227 31.46508</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.195051 -0.153799 -0.161049 0.259046 0.040413 0.278568 0.269981 0.331384 -0.380082 -0.543565 -0.554636 0.204346 -0.389548 -0.393126 0.414794 0.423962 -0.396342 -0.375509 -0.668978 -0.364026 -0.355856 -0.224212 -0.221914 -0.635572 -0.645451 -0.637640 -0.645279 -0.227576 0.243128 0.275330 0.268831 0.273472 0.232544 0.234525 0.260949 0.259643 0.246389 0.245322 0.246507 0.257510 0.258389 0.249818 0.250448 0.246296 0.246369 0.236253 0.240938 0.241516 0.239040 0.235727 0.242845 0.242751 0.242275 0.236613 0.241677 0.251616</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.195051 -0.153799 -0.161049 0.259046 0.040413 0.278568 0.269981 0.331384 0.138376 -0.274734 -0.281165 0.204346 -0.157004 -0.158601 0.414794 0.423962 -0.135393 -0.115866 0.069239 -0.106516 -0.097466 0.025606 0.028533 0.093345 0.076044 0.083682 0.075286 0.024040</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">-5.68059448e-01 1.01357655e-01 3.44287438e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.40885171e+02 -9.58677380e-01 3.36855709e+02 -1.46422138e+00 1.09557409e+00 1.74705994e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1998 -6.5509 -0.0002 0.0005 0.0010 3.1932 27.2022 29.4260 42.1035</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">27.1895 29.3879 42.0813 47.9211 56.7853 57.3938 75.9933 86.0182 103.2763 107.2667 121.7155 125.0732 139.7699 164.5148 177.4828 184.2112 193.6922 202.7205 216.0647 220.6601 230.2042 240.0143 258.2060 276.3508 308.6791 317.8426 351.2978 383.4105 390.0593 397.7582 407.6086 438.3771 455.3239 464.2605 469.6599 506.1114 509.9272 516.9429 538.6127 556.9104 575.4865 610.5435 613.7559 630.4870 648.6995 652.7770 687.6420 697.7604 699.1594 712.9314 717.8366 766.2953 770.7866 792.8767 798.5841 822.1458 827.2023 836.9149 851.9359 866.1918 868.1554 904.4546 938.5535 956.3939 963.2070 971.1141 975.0650 976.8630 987.0889 988.5284 1004.0210 1011.2866 1024.9306 1042.7224 1052.7752 1053.9341 1081.9132 1088.2369 1100.3934 1102.0050 1112.5592 1113.4264 1121.0084 1127.1122 1162.4832 1166.3845 1175.0908 1181.1282 1192.6451 1197.6742 1227.5336 1251.9820 1253.1896 1262.9427 1279.3416 1296.2780 1313.9091 1338.8223 1350.1034 1353.1796 1367.0582 1370.1635 1376.3794 1389.5022 1398.5555 1404.4588 1430.1139 1431.2207 1432.1056 1441.3329 1448.6810 1458.9880 1460.8771 1466.6286 1468.2357 1470.9216 1474.4870 1482.2734 1482.8050 1484.2590 1486.3723 1487.5956 1491.0489 1499.6432 1505.3180 1507.6500 1522.2139 1528.2797 1553.1922 1562.9494 1580.9095 1606.4428 1631.8672 1641.2000 2952.8495 2953.2743 2964.0033 2968.9434 3002.6938 3022.3695 3022.8609 3035.5605 3042.8235 3049.8335 3099.1565 3101.5738 3112.2126 3116.1895 3122.4878 3124.9162 3125.6502 3134.0662 3135.0712 3149.4677 3156.1649 3160.3576 3164.3708 3175.8505 3180.2278 3185.3107 3193.6338 3215.7464</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">3.6482 3.7213 3.6253 2.7139 4.1766 3.0826 3.0967 2.7104 3.8863 2.3449 1.6118 1.5460 1.7442 1.9154 1.6878 2.9044 1.3726 1.1861 3.8419 2.5003 2.9810 3.8669 3.8681 3.2293 3.3008 3.8582 3.0099 3.4361 3.9998 2.8382 4.3911 3.7252 3.5213 3.1229 3.2664 3.6547 3.6664 3.7800 3.5265 5.2395 3.1976 5.8630 4.1114 4.2697 5.2167 5.2293 6.4670 4.8278 4.0882 1.8085 2.9430 2.2193 2.2426 2.6059 1.5267 1.5436 1.9782 2.0059 1.8149 1.4013 2.9210 3.8189 1.4280 2.9372 1.3901 3.9106 3.1387 1.3471 4.7340 1.4883 2.6060 1.3355 2.5375 2.9479 1.5356 1.5478 1.6464 1.9632 1.2359 1.2370 1.3353 1.3378 1.8261 2.9838 1.6736 1.7556 1.8127 1.0549 1.1210 1.5996 1.9230 2.7763 3.0501 1.5115 1.4683 1.6188 1.4049 2.1745 1.5344 1.8718 6.1085 3.4590 3.1843 3.2082 1.2933 3.3114 2.1651 1.2012 1.1637 2.4626 3.2916 1.4542 1.5376 1.0399 1.0402 1.0575 1.8831 1.0447 1.0452 1.8969 1.0643 1.1340 1.6072 1.3644 1.1096 1.2026 2.1562 5.5482 5.6902 5.0740 5.8080 6.0022 5.7130 6.1714 1.0382 1.0376 1.0387 1.0383 1.0362 1.1011 1.1010 1.1024 1.1023 1.0657 1.0982 1.0998 1.0969 1.0967 1.0949 1.1006 1.0949 1.0883 1.0886 1.0915 1.0879 1.0962 1.0862 1.1016 1.0957 1.0958 1.0903 1.0892</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0016 0.0019 0.0038 0.0037 0.0079 0.0060 0.0105 0.0118 0.0244 0.0159 0.0141 0.0142 0.0201 0.0305 0.0313 0.0581 0.0303 0.0287 0.1057 0.0717 0.0931 0.1312 0.1519 0.1453 0.1853 0.2296 0.2189 0.2976 0.3585 0.2646 0.4298 0.4218 0.4301 0.3966 0.4245 0.5516 0.5617 0.5951 0.6028 0.9574 0.6239 1.2877 0.9125 1.0000 1.2934 1.3129 1.8017 1.3849 1.1774 0.5416 0.8935 0.7678 0.7850 0.9652 0.5737 0.6147 0.7975 0.8278 0.7761 0.6194 1.2971 1.8406 0.7411 1.5829 0.7598 2.1729 1.7582 0.7574 2.7176 0.8569 1.5478 0.8047 1.5706 1.8884 1.0028 1.0130 1.1355 1.3698 0.8817 0.8851 0.9738 0.9771 1.3520 2.2333 1.3325 1.4072 1.4747 0.8670 0.9395 1.3519 1.7073 2.5640 2.8223 1.4205 1.4159 1.6026 1.4290 2.2964 1.6479 2.0193 6.7261 3.8260 3.5542 3.6495 1.4904 3.8484 2.6089 1.4497 1.4062 3.0143 4.0701 1.8239 1.9334 1.3179 1.3211 1.3480 2.4122 1.3524 1.3540 2.4621 1.3854 1.4786 2.1053 1.8079 1.4814 1.6105 2.9436 7.6349 8.0877 7.3029 8.5524 9.1263 8.9636 9.7939 5.3333 5.3322 5.3766 5.3924 5.5043 5.9263 5.9274 5.9849 6.0133 5.8405 6.2145 6.2337 6.2600 6.2744 6.2896 6.3323 6.3025 6.2981 6.3040 6.3789 6.3851 6.4506 6.4085 6.5462 6.5294 6.5507 6.5520 6.6362</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.4307 0.2598 0.8020 0.2347 0.1823 0.6299 0.1590 1.2113 1.8961 0.4289 1.8572 4.3539 0.5135 0.8270 1.5721 1.2195 0.0749 0.3358 0.1672 0.6164 0.8781 0.1865 0.6124 0.7564 8.9710 1.5417 0.2132 0.6698 0.0353 0.0121 3.4919 2.1291 0.8478 2.3539 1.0766 5.4648 2.7567 3.4354 3.1151 1.5242 1.1415 1.3996 7.6566 5.4927 0.3606 4.3456 1.4894 1.7155 10.5862 34.5836 6.7578 7.7438 27.6682 21.3422 2.7371 13.4573 52.4002 46.5913 6.0818 3.9120 21.7844 2.9636 1.1043 10.0244 0.0084 1.2152 1.1958 0.0225 8.3614 0.8915 41.0080 0.9550 16.9585 3.4447 21.0602 18.2848 10.6372 17.9616 0.0319 0.0004 0.5674 0.6881 11.1254 10.6161 4.8226 0.0077 15.7724 0.0051 2.8659 21.0632 36.7486 63.2050 35.3939 3.0348 8.4757 102.6571 0.9637 157.3707 14.7909 52.7522 0.2586 55.5972 41.8906 45.0194 22.5781 12.9317 12.9236 1.1933 20.3417 151.1754 23.8778 4.5386 118.7095 2.0921 0.0364 3.9256 4.5735 29.6910 27.7969 14.3590 4.2294 1.1403 0.4205 9.4869 42.5495 2.0708 841.5988 9.1879 20.6013 24.4654 2.1897 1.1305 158.3933 575.3492 53.4823 76.5984 100.3190 102.2890 12.0824 27.7643 24.3064 35.8456 30.6009 10.2384 9.7405 14.8222 2.9750 2.7844 32.0702 10.7432 26.8783 2.1999 1.1151 2.9267 2.9937 12.2840 0.5459 13.8132 5.0098 15.0415 5.9545 4.8255</array>
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            </molecule>
         </module>
      </module>
   </module>
</module>
