<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066575</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.4608"
                        y3="-0.0778"
                        z3="0.2853"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.3126"
                        y3="-0.2953"
                        z3="0.7966"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.5309"
                        y3="-0.0651"
                        z3="-0.1038"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9756"
                        y3="-0.1024"
                        z3="0.0733"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.8974"
                        y3="-0.3235"
                        z3="0.5380"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2241"
                        y3="-0.2731"
                        z3="1.0027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.0695"
                        y3="-0.1388"
                        z3="-0.4277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.4093"
                        y3="-0.3188"
                        z3="0.2870"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8473"
                        y3="1.2803"
                        z3="0.0646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3097"
                        y3="-1.2080"
                        z3="0.0645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="8.5779"
                        y3="-0.1688"
                        z3="-0.6741"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4245"
                        y3="1.9986"
                        z3="1.0996"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6785"
                        y3="-1.0684"
                        z3="0.2229"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6375"
                        y3="1.8519"
                        z3="-1.1800"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7445"
                        y3="-2.4179"
                        z3="-0.3027"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.8023"
                        y3="3.3238"
                        z3="0.8838"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.5060"
                        y3="-2.1706"
                        z3="0.0083"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0151"
                        y3="3.1773"
                        z3="-1.3955"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.5723"
                        y3="-3.5201"
                        z3="-0.5174"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.5975"
                        y3="3.9132"
                        z3="-0.3636"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.9529"
                        y3="-3.3963"
                        z3="-0.3619"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3686"
                        y3="0.3910"
                        z3="1.6504"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3555"
                        y3="-1.3128"
                        z3="1.2042"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.4362"
                        y3="-0.7108"
                        z3="-0.9864"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5046"
                        y3="0.9677"
                        z3="-0.4740"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.9679"
                        y3="0.9008"
                        z3="-0.3688"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.9113"
                        y3="-0.8082"
                        z3="-0.7633"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.9177"
                        y3="-1.3446"
                        z3="0.9385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.0173"
                        y3="0.3536"
                        z3="1.3929"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1764"
                        y3="-1.2563"
                        z3="1.4892"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.1430"
                        y3="0.4451"
                        z3="1.8304"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.0239"
                        y3="0.8624"
                        z3="-0.8730"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.9843"
                        y3="-0.8618"
                        z3="-1.2478"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.5059"
                        y3="0.4211"
                        z3="1.0901"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.4529"
                        y3="-1.3105"
                        z3="0.7523"/>
                  <atom elementType="H"
                        id="a36"
                        x3="9.5254"
                        y3="-0.3005"
                        z3="-0.1423"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.5288"
                        y3="-0.9175"
                        z3="-1.4713"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.5818"
                        y3="0.8243"
                        z3="-1.1346"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.5880"
                        y3="1.5493"
                        z3="2.0753"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.1424"
                        y3="-0.1326"
                        z3="0.5160"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.1864"
                        y3="1.2853"
                        z3="-1.9899"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.6759"
                        y3="-2.5413"
                        z3="-0.4457"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.2557"
                        y3="3.8968"
                        z3="1.6873"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.5810"
                        y3="-2.0751"
                        z3="0.1306"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.8561"
                        y3="3.6361"
                        z3="-2.3670"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.1423"
                        y3="-4.4740"
                        z3="-0.8090"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.8917"
                        y3="4.9451"
                        z3="-0.5314"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.5972"
                        y3="-4.2544"
                        z3="-0.5296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 27 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,5,3,2,20,21,16,18,17,19,4,12,14,13,15,6,9,10,1/E:(7,8)(9,10,11,12)(14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:48NCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s1;s1;s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-14773.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=000066575.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">000066575</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">6 9 10 3 4 22 23 5 24 25 6 26 27 7 28 29 30 31 8 32 33 11 34 35 12 14 13 15 36 37 38 16 39 17 40 18 41 19 42 20 43 21 44 20 45 21 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.443 1.4292 1.4306 1.5323 1.5323 1.0969 1.0969 1.5317 1.0977 1.0975 1.5272 1.0963 1.0964 1.5299 1.097 1.0971 1.098 1.0989 1.5291 1.0967 1.0966 1.5205 1.0962 1.0963 1.3858 1.3856 1.385 1.385 1.0945 1.0948 1.0947 1.3948 1.0866 1.3949 1.0848 1.3949 1.0865 1.3951 1.0852 1.3948 1.0861 1.3947 1.0861 1.3948 1.0861 1.3948 1.0862 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">6 6 9 3 3 3 4 4 22 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 1 1 1 4 4 30 5 5 5 8 8 32 7 7 7 11 11 34 1 1 12 1 1 13 8 8 8 36 36 37 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">9 10 10 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 12 14 14 13 15 15 36 37 38 37 38 38 16 39 39 17 40 40 18 41 41 19 42 42 20 43 43 21 44 44 20 45 45 21 46 46 18 47 47 19 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">115.9229 118.5777 124.5001 113.4191 108.8326 109.0625 109.4638 109.044 106.8067 115.9619 108.3917 108.6957 108.3398 108.7532 106.2775 112.5884 108.1603 109.2871 110.0098 110.2633 106.3162 113.4945 109.0574 108.6563 109.1866 109.489 106.7351 110.8289 112.2532 110.443 109.6095 109.1095 104.377 111.2255 109.5518 109.4475 109.4915 109.8769 107.1579 111.4913 109.8868 109.8586 109.1938 109.0842 107.2239 119.3322 119.3269 121.3409 119.2851 119.2684 121.4465 110.2644 110.9995 110.9864 108.0807 108.0881 108.3163 119.3237 121.2665 119.4098 119.2795 122.7163 118.0029 119.3259 121.1527 119.5213 119.2651 122.4216 118.3071 120.0064 119.9924 120.0012 119.9993 120.0238 119.9768 120.0029 119.9968 120.0002 120.0028 120.0164 119.9804 120.0001 119.9943 120.0056 120.0068 120.0039 119.9893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">9 9 9 10 10 10 6 6 10 10 6 6 9 9 4 4 4 22 22 22 23 23 23 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 9 9 39 39 10 10 40 40 9 9 41 41 10 10 42 42 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">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 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">6 6 6 6 6 6 9 9 9 9 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">4 30 31 4 30 31 12 14 12 14 13 15 13 15 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 1 30 31 1 30 31 1 30 31 8 32 33 8 32 33 8 32 33 11 34 35 11 34 35 11 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 18 41 18 41 17 40 17 40 19 42 19 42 20 43 20 43 21 44 21 44 20 45 20 45 21 46 21 46 18 47 18 47 19 48 19 48 16 47 16 47 17 48 17 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-80.192 156.8764 40.8467 110.7224 -12.2092 -128.2389 -78.349 101.664 90.0112 -89.9758 138.0686 -41.9165 -30.0063 150.0085 -176.5104 -54.4576 60.6517 61.3902 -176.557 -61.4477 -54.7825 67.2703 -177.6204 -177.3599 -55.5906 59.7522 -55.6122 66.1571 -178.5002 60.9019 -177.3288 -61.9861 177.3558 55.3978 -60.5895 55.2755 -66.6825 177.3302 -59.8364 178.2055 62.2182 179.737 -55.8144 57.9137 59.0226 -176.5288 -62.8007 -57.9236 66.525 -179.7469 176.2673 55.0837 -62.1352 -61.8465 176.9699 59.7509 54.6767 -66.5069 176.2741 178.6627 -60.1281 57.6108 -60.1184 61.0908 178.8297 57.3159 178.5251 -63.7359 179.9615 -60.2969 60.2191 58.3495 178.0911 -61.3929 -58.5359 61.2057 -178.2783 -179.9655 0.0451 0.0212 -179.9682 179.9811 0.1034 -0.0056 -179.8832 -179.9654 -0.3906 0.0194 179.5942 179.9711 -0.9535 -0.0137 179.0617 -0.0253 179.9937 179.9643 -0.0167 -0.0165 179.9062 -179.6112 0.3115 -0.0058 -179.9722 179.8739 -0.0926 0.005 179.7952 -179.1085 0.6817 0.0142 -179.9967 179.9952 -0.0157 0.0082 -179.9629 -179.9146 0.1144 0.0015 -179.9877 179.9679 -0.0212 -0.0024 179.9687 -179.7927 0.1784</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">271</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 81525 LenC2= 13198 LenP2D= 40686.</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= 264 RedAO= T EigKep= 7.39D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 271</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00053 0.00275 0.00343 0.00352 0.00358 0.00377 0.00390 0.00495 0.00725 0.00902 0.01950 0.02120 0.02152 0.02154 0.02157 0.02158 0.02158 0.02158 0.02159 0.02164 0.02188 0.02195 0.02206 0.02222 0.02258 0.02266 0.02315 0.02638 0.02928 0.03443 0.03462 0.03468 0.03487 0.03552 0.03636 0.04780 0.04790 0.04802 0.04815 0.04817 0.04870 0.05211 0.05541 0.05580 0.05627 0.08294 0.08399 0.08442 0.08452 0.08455 0.08468 0.09936 0.12185 0.12250 0.12277 0.12293 0.12301 0.12340 0.13634 0.15728 0.15928 0.15935 0.15987 0.15998 0.15999 0.16000 0.16003 0.16005 0.16015 0.16036 0.16068 0.16245 0.20802 0.21131 0.21895 0.21902 0.21921 0.21955 0.21994 0.22015 0.22076 0.22319 0.22678 0.23425 0.23725 0.24219 0.25139 0.29065 0.29280 0.29328 0.29473 0.29541 0.29841 0.30265 0.30731 0.33926 0.33947 0.33965 0.34008 0.34014 0.34023 0.34038 0.34057 0.34075 0.34081 0.34085 0.34100 0.34214 0.34260 0.34278 0.34293 0.34382 0.35147 0.35228 0.35246 0.35254 0.35262 0.35270 0.35271 0.35272 0.35339 0.35558 0.38441 0.40169 0.41975 0.42049 0.42357 0.43018 0.44619 0.44911 0.46274 0.46386 0.46615 0.46836 0.47373 0.48350 0.50539 0.51014</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16778695D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00188095 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="261">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000004 0.008957 0.001881</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">-2.914603e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">6 9 10 3 4 22 23 5 24 25 6 26 27 7 28 29 30 31 8 32 33 11 34 35 12 14 13 15 36 37 38 16 39 17 40 18 41 19 42 20 43 21 44 20 45 21 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4835 1.4356 1.4212 1.5457 1.5448 1.1105 1.1108 1.5453 1.11 1.1099 1.5493 1.1079 1.1077 1.5455 1.1104 1.1103 1.1055 1.105 1.5458 1.1103 1.1103 1.5442 1.1093 1.1093 1.422 1.4237 1.4286 1.4271 1.1056 1.1065 1.1065 1.4117 1.0953 1.4076 1.0942 1.4099 1.0948 1.4117 1.0938 1.4138 1.0961 1.4161 1.0963 1.4155 1.0961 1.4122 1.0964 1.0952 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">6 6 9 3 3 3 4 4 22 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 1 1 1 4 4 30 5 5 5 8 8 32 7 7 7 11 11 34 1 1 12 1 1 13 8 8 8 36 36 37 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">9 10 10 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 12 14 14 13 15 15 36 37 38 37 38 38 16 39 39 17 40 40 18 41 41 19 42 42 20 43 43 21 44 44 20 45 45 21 46 46 18 47 47 19 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">117.756 119.7832 121.8221 112.9474 109.2098 109.1296 109.4563 109.6199 106.2565 113.3461 109.2159 109.2059 109.2897 109.3235 106.2118 112.2368 109.6531 109.779 108.7056 109.7975 106.4982 113.2711 109.3041 109.3119 109.2069 109.2732 106.2318 113.9152 108.5805 108.8667 110.4128 108.4331 106.3511 113.3446 109.3334 109.3146 109.2038 109.1949 106.2009 112.979 109.1654 109.1518 109.5749 109.5046 106.2406 120.5943 120.8913 118.4898 120.5815 121.5215 117.8241 111.559 110.9409 110.9994 107.7979 107.7883 107.584 120.619 119.8488 119.5156 120.845 119.5273 119.615 120.5854 119.2962 120.1166 120.7447 120.5246 118.7243 120.6245 119.3505 120.0184 120.9987 119.0084 119.9854 120.6583 119.3134 120.0212 121.0409 118.9795 119.9767 119.0183 120.4889 120.4927 118.5413 120.706 120.7521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="124">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">9 9 9 10 10 10 6 6 10 10 6 6 9 9 4 4 4 22 22 22 23 23 23 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 5 5 5 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 9 9 39 39 10 10 40 40 9 9 41 41 10 10 42 42 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">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 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">6 6 6 6 6 6 9 9 9 9 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">4 30 31 4 30 31 12 14 12 14 13 15 13 15 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 1 30 31 1 30 31 1 30 31 8 32 33 8 32 33 8 32 33 11 34 35 11 34 35 11 34 35 36 37 38 36 37 38 36 37 38 16 39 16 39 18 41 18 41 17 40 17 40 19 42 19 42 20 43 20 43 21 44 21 44 20 45 20 45 21 46 21 46 18 47 18 47 19 48 19 48 16 47 16 47 17 48 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-79.0575 157.4663 42.0786 91.9506 -31.5256 -146.9133 -48.8691 129.2973 140.3173 -41.5163 161.5347 -15.2921 -27.8335 155.3397 179.7042 -58.1908 57.563 57.6609 179.7659 -64.4803 -58.1006 64.0044 179.7582 179.6952 -59.3799 57.2921 -58.4 62.5249 179.1969 57.7753 178.7002 -64.6277 179.3985 57.3869 -58.499 57.3347 -64.6769 179.4372 -58.5258 179.4626 63.5767 179.4095 -58.1143 58.0322 57.9403 -179.5835 -63.4369 -58.1979 64.2783 -179.5751 179.9109 57.8317 -58.0351 -58.0233 179.8976 64.0308 57.7868 -64.2923 179.8409 179.6541 -58.1612 57.569 -58.1946 63.9901 179.7204 57.5334 179.7181 -64.5517 179.9881 -59.8069 59.7557 58.0332 178.2381 -62.1992 -58.125 62.08 -178.3574 177.9218 -3.5669 -0.2878 178.2235 -178.5564 0.9603 -0.3522 179.1645 -177.6122 1.0803 -0.6707 178.0218 177.04 -3.8927 0.1289 179.1962 0.6077 179.6778 -177.9085 1.1615 0.59 179.5931 -178.1014 0.9018 0.683 179.7193 -178.8297 0.2065 0.5084 179.8937 -178.5754 0.8099 -0.2794 179.7153 -179.3432 0.6514 0.0514 179.7819 -178.9421 0.7883 -0.3629 179.6424 -179.3923 0.613 -0.5974 179.6722 -179.9767</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.4608"
                                 y3="-0.0778"
                                 z3="0.2853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.3126"
                                 y3="-0.2953"
                                 z3="0.7966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.5309"
                                 y3="-0.0651"
                                 z3="-0.1038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.9756"
                                 y3="-0.1024"
                                 z3="0.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.8974"
                                 y3="-0.3235"
                                 z3="0.5380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.2241"
                                 y3="-0.2731"
                                 z3="1.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.0695"
                                 y3="-0.1388"
                                 z3="-0.4277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.4093"
                                 y3="-0.3188"
                                 z3="0.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8473"
                                 y3="1.2803"
                                 z3="0.0646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3097"
                                 y3="-1.2080"
                                 z3="0.0645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="8.5779"
                                 y3="-0.1688"
                                 z3="-0.6741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4245"
                                 y3="1.9986"
                                 z3="1.0996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6785"
                                 y3="-1.0684"
                                 z3="0.2229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6375"
                                 y3="1.8519"
                                 z3="-1.1800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.7445"
                                 y3="-2.4179"
                                 z3="-0.3027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.8023"
                                 y3="3.3238"
                                 z3="0.8838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.5060"
                                 y3="-2.1706"
                                 z3="0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0151"
                                 y3="3.1773"
                                 z3="-1.3955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.5723"
                                 y3="-3.5201"
                                 z3="-0.5174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.5975"
                                 y3="3.9132"
                                 z3="-0.3636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.9529"
                                 y3="-3.3963"
                                 z3="-0.3619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3686"
                                 y3="0.3910"
                                 z3="1.6504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.3555"
                                 y3="-1.3128"
                                 z3="1.2042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.4362"
                                 y3="-0.7108"
                                 z3="-0.9864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5046"
                                 y3="0.9677"
                                 z3="-0.4740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.9679"
                                 y3="0.9008"
                                 z3="-0.3688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.9113"
                                 y3="-0.8082"
                                 z3="-0.7633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.9177"
                                 y3="-1.3446"
                                 z3="0.9385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.0173"
                                 y3="0.3536"
                                 z3="1.3929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1764"
                                 y3="-1.2563"
                                 z3="1.4892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.1430"
                                 y3="0.4451"
                                 z3="1.8304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.0239"
                                 y3="0.8624"
                                 z3="-0.8730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.9843"
                                 y3="-0.8618"
                                 z3="-1.2478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.5059"
                                 y3="0.4211"
                                 z3="1.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.4529"
                                 y3="-1.3105"
                                 z3="0.7523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="9.5254"
                                 y3="-0.3005"
                                 z3="-0.1423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.5288"
                                 y3="-0.9175"
                                 z3="-1.4713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.5818"
                                 y3="0.8243"
                                 z3="-1.1346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.5880"
                                 y3="1.5493"
                                 z3="2.0753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.1424"
                                 y3="-0.1326"
                                 z3="0.5160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.1864"
                                 y3="1.2853"
                                 z3="-1.9899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.6759"
                                 y3="-2.5413"
                                 z3="-0.4457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.2557"
                                 y3="3.8968"
                                 z3="1.6873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.5810"
                                 y3="-2.0751"
                                 z3="0.1306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.8561"
                                 y3="3.6361"
                                 z3="-2.3670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.1423"
                                 y3="-4.4740"
                                 z3="-0.8090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.8917"
                                 y3="4.9451"
                                 z3="-0.5314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.5972"
                                 y3="-4.2544"
                                 z3="-0.5296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 27 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,5,3,2,20,21,16,18,17,19,4,12,14,13,15,6,9,10,1/E:(7,8)(9,10,11,12)(14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:48NCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s1;s1;s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4002598 0.1142245 0.0936730</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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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7862 1.1998 0.4185</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4943</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.6899 -120.1055 -126.7912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9037 -2.2385 1.1210</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.4944 5.0900 -1.5957 -5.9037 -2.2385 1.1210</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-132.1176 17.6399 -0.2003 -53.0516 7.1957 21.9449 -31.5140 21.1542 -14.7943 -6.2379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12292.5246 -2922.5341 -560.7262 77.0138 56.9339 -61.1971 18.4552 12.9880 -12.9446 -2446.4365 -2180.3519 -611.5103 47.2023 24.2024 -48.3984</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.553291"
                                 y3="-0.022595"
                                 z3="0.539996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.329682"
                                 y3="-0.256728"
                                 z3="0.873997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.523033"
                                 y3="-0.142195"
                                 z3="-0.101664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.96269"
                                 y3="-0.077345"
                                 z3="0.177223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.895739"
                                 y3="-0.313023"
                                 z3="0.587122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.221509"
                                 y3="-0.202675"
                                 z3="1.168343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.087031"
                                 y3="-0.212895"
                                 z3="-0.392339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.461205"
                                 y3="-0.381368"
                                 z3="0.295273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.988625"
                                 y3="1.318165"
                                 z3="0.268456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.263939"
                                 y3="-1.153913"
                                 z3="0.055206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="8.644794"
                                 y3="-0.288358"
                                 z3="-0.69209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.908015"
                                 y3="2.322476"
                                 z3="1.271907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.670054"
                                 y3="-1.08024"
                                 z3="-0.186305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.473658"
                                 y3="1.682472"
                                 z3="-1.019589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.619148"
                                 y3="-2.411612"
                                 z3="-0.142324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.295087"
                                 y3="3.650976"
                                 z3="0.992286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.388276"
                                 y3="-2.210966"
                                 z3="-0.618772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.871143"
                                 y3="3.008334"
                                 z3="-1.287886">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.353557"
                                 y3="-3.540539"
                                 z3="-0.56537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.782158"
                                 y3="4.005143"
                                 z3="-0.286819">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.740952"
                                 y3="-3.45515"
                                 z3="-0.814648">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.438861"
                                 y3="0.503899"
                                 z3="1.67567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.364733"
                                 y3="-1.24629"
                                 z3="1.377388">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.416209"
                                 y3="-0.90525"
                                 z3="-0.900661">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.486761"
                                 y3="0.844477"
                                 z3="-0.608627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.918283"
                                 y3="0.919028"
                                 z3="-0.305278">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.854213"
                                 y3="-0.824476"
                                 z3="-0.633317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.928089"
                                 y3="-1.296114"
                                 z3="1.102378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.007198"
                                 y3="0.456534"
                                 z3="1.379605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.199959"
                                 y3="-1.186336"
                                 z3="1.672448">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.095092"
                                 y3="0.556192"
                                 z3="1.961513">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.055658"
                                 y3="0.768751"
                                 z3="-0.910143">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.977752"
                                 y3="-0.984092"
                                 z3="-1.183531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.571981"
                                 y3="0.392552"
                                 z3="1.082193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.489762"
                                 y3="-1.360181"
                                 z3="0.81656">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="9.614895"
                                 y3="-0.41167"
                                 z3="-0.176198">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="8.573393"
                                 y3="-1.072002"
                                 z3="-1.469971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.657015"
                                 y3="0.691908"
                                 z3="-1.205244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.565745"
                                 y3="2.060754"
                                 z3="2.278852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.198452"
                                 y3="-0.138049"
                                 z3="-0.012284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.528244"
                                 y3="0.922791"
                                 z3="-1.806062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.541928"
                                 y3="-2.514771"
                                 z3="0.017081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.229445"
                                 y3="4.407389"
                                 z3="1.782815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.467756"
                                 y3="-2.122229"
                                 z3="-0.788512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.237025"
                                 y3="3.266871"
                                 z3="-2.28823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.828566"
                                 y3="-4.492214"
                                 z3="-0.709761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.086194"
                                 y3="5.035471"
                                 z3="-0.499934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.30496"
                                 y3="-4.332508"
                                 z3="-1.147752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 27 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,5,3,2,20,21,16,18,17,19,4,12,14,13,15,6,9,10,1/E:(7,8)(9,10,11,12)(14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:48NCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s1;s1;s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.894138 2.602664 7.029179 8.287276 4.104573 2.195156 9.479225 5.180708 3.447378 4.735305 1.093826 6.483905 3.910370 6.134564 2.161816 6.900743 3.436545 4.555041 3.450820 4.370315 5.282650 3.745278 2.286772 5.708247 6.440336 2.149866 3.662143 7.427611 6.803725 8.684614 8.153545 10.374076 9.347833 9.818218 5.205693 4.361173 4.368767 0.000000 4.650435 6.585254 7.572383 5.734152 8.630193 5.065775 9.759205 10.911172 3.448852 5.823565 12.100590 2.170532 6.005569 3.916412 7.111778 1.096086 7.364156 3.434870 8.288482 2.179605 8.417303 6.086197 7.296227 8.203572 7.147612 5.141691 6.535981 9.177322 8.254747 5.951534 4.406713 9.441114 10.257941 10.614977 11.342905 12.936362 12.542155 11.884793 2.488624 5.268812 5.011162 7.340424 0.000000 4.636424 8.188044 9.231824 6.816511 10.609789 5.919212 11.718174 13.090577 5.005781 3.451657 14.231530 6.055781 2.163360 4.847036 3.913193 6.823999 1.096340 5.771867 3.429232 6.708861 2.181562 8.688115 8.173510 8.967633 9.434886 7.089729 6.455660 10.598656 11.003427 5.889135 6.603188 11.881145 11.508737 13.411129 13.078771 15.191685 14.096851 14.408406 6.490898 2.480047 4.352962 5.006680 7.728796 0.000000 4.653430 7.307781 7.880431 5.907609 9.339440 5.751433 10.131199 11.594666 3.448565 5.097247 12.504597 3.915702 4.847987 2.168525 6.282324 3.434614 5.841162 1.096084 7.077400 2.181192 6.900069 7.454006 8.073727 7.974802 7.341550 5.168274 6.017980 9.949178 9.450832 6.688931 5.939684 9.720786 10.207995 11.681442 12.087734 13.533817 12.608780 12.217671 5.010603 4.206869 2.495910 6.782727 4.346195 6.022268 0.000000 4.649211 6.143180 6.923298 5.298011 8.022707 4.950763 9.003888 10.208281 5.894322 3.452387 11.285566 7.097416 3.912371 6.216018 2.166736 8.332236 3.429939 7.594697 1.096425 8.561150 2.178008 6.990162 5.698769 6.356919 7.532809 6.081967 4.544827 7.690987 8.693862 4.388179 5.968839 9.480448 8.571463 10.744409 9.948394 12.160935 10.976180 11.707605 7.207099 5.006154 5.568994 2.468606 9.250761 4.343585 8.042308 0.000000 5.386583 7.695893 8.405279 6.556897 9.669505 6.199011 10.569057 11.883691 3.951385 6.268394 12.883949 3.447879 6.151518 3.447876 7.598628 2.183895 7.363450 2.185497 8.607496 1.095186 8.521643 7.469580 8.526281 8.816688 7.796152 5.746202 7.062831 10.338525 9.486956 7.194475 5.921938 10.096862 10.902181 11.732711 12.429335 13.823668 13.198036 12.540612 4.345384 5.314154 4.351025 7.984156 2.517826 7.549025 2.519663 9.612618 0.000000 5.384749 8.044746 8.940386 6.900008 10.189157 6.252551 11.204255 12.495458 6.269063 3.964384 13.574201 7.475888 3.450323 6.288885 3.451712 8.506196 2.188081 7.480871 2.185031 8.519187 1.094906 8.765939 7.770835 8.451249 9.370313 7.454574 6.260033 9.976571 10.772128 5.890922 7.161697 11.550832 10.814220 12.975384 12.321069 14.494111 13.288593 13.901829 7.753626 4.346736 5.586435 4.338365 9.448904 2.523188 7.758333 2.519895 9.469112 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3806932 0.1129006 0.0921403</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= 248 248 249 250 250 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 16290 NPrTT= 81525 LenC2= 13133 LenP2D= 40407.</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= 264 RedAO= T EigKep= 8.03D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 251 251 251 251 251 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-831.439858313477</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.601260563763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161402250285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.868132616108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266872052345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.864503769970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003628846137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893094909340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028591139370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893721776072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000626866732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893747897125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026121053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893760163419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012266295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893738441795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021721624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893741692444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003250649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893740413326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001279117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893742442336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002029009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893742452636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893742453050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893742453100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.893742453124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-831.893742453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.286391921870e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.000820561432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.805251062656e+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=      230902 IEndB=      230902 NGot=   402653184 MDV=   402508883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508883 LenY=   402438746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.09326453e-01 4.72056187e-01 1.64663323e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010713775 -0.017944562 0.002944495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003886659 -0.000694422 -0.000293376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001126880 -0.000770373 -0.003581907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014774977 0.001011700 0.004011667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007476405 0.001157157 0.000052077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017292065 0.000238711 -0.000444346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002877094 -0.000978372 0.009023733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300132 0.000517825 -0.005625836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001275952 -0.031090021 0.004404587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023773265 0.047341356 0.004217287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006580518 -0.000412434 0.001124795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007207136 0.010634503 0.015712842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028173632 0.001372250 -0.000033081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003410744 0.005067928 -0.018683785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010579446 -0.024903498 -0.004948379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004167138 0.006779411 0.010086542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008326605 0.001990901 -0.000377262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001289444 0.005708974 -0.010594388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004693392 -0.007274401 -0.000206624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003756246 0.013083580 -0.002484058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010860795 -0.014551923 -0.002891027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146802 0.004586878 0.007683780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000785865 -0.007830027 0.004506465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921920 -0.004233698 -0.007642388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323958 0.007569053 -0.003715624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002699612 0.007018341 -0.003086735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002295934 -0.005347704 -0.005181804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000696099 -0.007425344 0.003879013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002131170 0.004276397 0.006964528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004005710 -0.006615099 -0.001125091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596513 0.007654758 0.005131411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077802 0.007072320 -0.004154091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064621 -0.004653009 -0.006597782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000862540 0.004362702 0.006598774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001082330 -0.006553425 0.004611065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008185432 -0.000447660 0.001160625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256928 -0.004296193 -0.005830519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000667914 0.006231156 -0.003949947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285712 -0.005378716 0.004185460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002198605 0.007562270 0.001479989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001989157 -0.005960715 -0.001698716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006388762 0.003368976 -0.000508063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122728 0.003729788 0.004865685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006649681 0.000738189 0.001116370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001041827 0.002900591 -0.005943357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002902671 -0.005690467 -0.001999720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001903123 0.006408340 -0.001037850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003988613 -0.005331996 -0.001125432</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047341356</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008345776</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">-831.917365294172</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917406255299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040961127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917629420557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223165259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917630038448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000617891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917631520407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001481959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917633194217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001673809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917633351135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917633353713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917633353937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917633353968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-831.917633354</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.272913928838e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.963682516864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.787324290954e+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=      230902 IEndB=      230902 NGot=   402653184 MDV=   402508883</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508883 LenY=   402438746</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="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-14.021036 -9.945045 -9.941680 -9.930539 -9.906774 -9.905809 -9.904098 -9.901871 -9.901847 -9.898271 -9.897303 -9.894594 -9.892611 -9.892167 -9.891681 -9.890341 -9.888201 -9.886785 -9.886153 -9.884702 -9.878142 -0.869723 -0.772221 -0.757084 -0.730448 -0.709833 -0.682521 -0.680722 -0.672065 -0.664197 -0.647928 -0.619976 -0.582491 -0.559050 -0.548337 -0.535575 -0.532614 -0.515420 -0.510208 -0.507940 -0.480955 -0.456731 -0.430579 -0.427113 -0.423586 -0.411902 -0.405236 -0.394672 -0.389288 -0.379947 -0.377956 -0.372923 -0.371365 -0.370860 -0.363530 -0.348826 -0.342917 -0.332625 -0.324451 -0.320200 -0.316925 -0.313569 -0.310600 -0.308116 -0.300720 -0.292783 -0.289430 -0.287695 -0.278400 -0.277481 -0.271731 -0.267899 -0.253580 -0.226503 -0.224508 -0.216162 -0.157867 -0.042218 -0.039178 -0.025194 -0.009046 0.073209 0.081473 0.087624 0.090782 0.091241 0.103147 0.105488 0.106662 0.111057 0.117266 0.126008 0.129549 0.133505 0.139298 0.141330 0.143818 0.145617 0.146851 0.154676 0.158931 0.161731 0.163312 0.168014 0.169169 0.176313 0.178533 0.181241 0.190566 0.191494 0.194439 0.196446 0.204413 0.212348 0.213866 0.219381 0.224789 0.229541 0.233457 0.234986 0.240324 0.248750 0.256714 0.258505 0.262407 0.268241 0.273053 0.279115 0.280073 0.289104 0.296169 0.299974 0.306749 0.309446 0.312332 0.313539 0.320273 0.323176 0.336896 0.339357 0.344470 0.349755 0.355250 0.359834 0.365579 0.367310 0.371136 0.375687 0.379651 0.380677 0.389260 0.394765 0.398093 0.404227 0.409805 0.412005 0.419323 0.426985 0.430127 0.432707 0.436878 0.439167 0.442019 0.451103 0.456904 0.461610 0.477399 0.485387 0.493429 0.499440 0.504686 0.514558 0.516541 0.527121 0.530242 0.544521 0.562381 0.565857 0.569433 0.602424 0.615147 0.618850 0.629798 0.633851 0.644865 0.653219 0.659576 0.664733 0.686237 0.703312 0.713293 0.723619 0.740577 0.838278 0.848371 0.865153 0.876079 0.903387 0.908981 0.915824 0.922832 0.941998 0.948205 0.957727 0.970525 0.973649 0.983016 0.985157 0.997841 1.001820 1.010268 1.020539 1.033700 1.042003 1.051269 1.065935 1.074225 1.085112 1.088366 1.097751 1.128209 1.131683 1.138355 1.143229 1.155985 1.166232 1.173227 1.187744 1.189463 1.206272 1.216035 1.244284 1.265638 1.305714 1.317029 1.328877 1.358879 1.387794 1.450038 1.491855 1.506666 1.546161 1.615130 22.295440 22.352553 22.489356 22.542170 22.558240 22.560760 22.567873 22.571792 22.593549 22.621947 22.636748 22.645749 22.651295 22.672460 22.674847 22.689122 22.689839 22.700670 22.773244 22.785145 31.596329</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">22.046224 15.956717 15.957185 15.957998 15.955954 15.955989 15.954634 15.954540 15.956214 15.955826 15.956045 15.954606 15.958219 15.954559 15.957136 15.956181 15.958120 15.958940 15.958170 15.958270 15.957728 1.804628 1.508733 1.513759 1.336900 1.369571 1.499293 1.586975 1.582226 1.604194 1.560327 1.534551 1.463986 1.538189 1.444777 1.489262 1.441090 1.203708 1.345954 1.324448 1.148562 1.114096 1.007768 1.181006 1.336805 0.952502 1.290365 1.238100 1.101007 1.226135 1.173193 1.174472 1.196505 1.206231 1.159407 1.159173 1.087779 1.238789 1.075753 1.130364 1.345170 1.137704 1.146645 1.358927 1.374218 1.262940 1.119594 1.292343 1.178835 1.048262 1.012788 1.430292 1.360514 1.135678 1.181987 1.141635 1.588332 1.395606 1.370645 1.411696 1.584244 1.159067 1.105999 1.415289 1.028630 1.184873 1.175537 1.231573 1.444813 1.289888 1.177928 1.367786 1.242131 1.146134 1.148322 1.104116 1.056066 1.115359 1.191494 1.271839 1.309327 1.221896 1.123903 1.245584 1.340593 1.157764 1.420992 1.006369 1.263918 1.249277 1.178699 1.311887 1.280633 1.345790 1.355329 1.170393 1.206669 1.345311 1.340221 1.168787 1.637046 1.394626 1.337543 1.485655 1.370781 1.284121 1.366962 1.511339 1.249487 1.360844 1.418609 1.364309 1.151755 1.492650 1.688435 1.355825 1.542941 1.462064 1.580158 1.645225 1.494690 1.420882 1.500170 1.852518 1.790019 1.687794 1.764494 1.474284 1.685697 1.769953 1.674344 1.516507 1.666972 1.714940 1.995190 1.862050 1.703621 1.668775 1.912279 1.749990 2.095931 1.831028 2.216899 2.266575 2.029131 1.988544 1.819463 1.924072 2.520489 2.166280 2.293187 2.426845 1.575540 2.138135 2.121515 1.915379 1.840242 1.660534 1.827532 2.050874 2.142895 2.508473 2.812256 3.061467 2.185290 2.055258 1.824089 1.955326 2.066821 2.156333 2.498528 2.636256 2.417249 2.931469 2.470765 2.601759 2.946907 2.778736 2.894567 2.911289 2.963175 3.033706 2.985677 2.887249 3.076355 2.899302 2.452966 3.045167 3.023405 3.032948 2.932005 2.935447 3.004340 2.912853 2.661717 2.931879 2.959617 2.601808 2.837267 2.626051 2.602356 2.602785 2.698835 2.631271 2.562614 2.566669 2.558156 2.577909 2.595353 2.576031 2.573674 2.631348 2.689794 2.732354 2.768172 2.744119 2.793097 2.813578 2.853002 2.921679 2.903337 3.116739 4.019144 57.408090 57.408958 57.416788 57.407323 57.413074 57.408421 57.406551 57.407963 57.411517 57.402797 57.392869 57.390495 57.392710 57.384720 57.389124 57.378613 57.378907 57.394457 57.381216 57.381367 80.069433</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.272913928838D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7523.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T18:49:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.304321 -0.386808 -0.388512 -0.373946 -0.386476 -0.486148 -0.363442 -0.368275 0.421321 0.418909 -0.703632 -0.394172 -0.390342 -0.382764 -0.392144 -0.225885 -0.232140 -0.223559 -0.238597 -0.246107 -0.263416 0.195218 0.193602 0.191712 0.199082 0.212544 0.213580 0.196360 0.194743 0.238393 0.232728 0.194550 0.195263 0.202142 0.201022 0.217195 0.212014 0.211900 0.263139 0.256169 0.261087 0.245966 0.232355 0.226650 0.233561 0.226775 0.234434 0.228270</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.90581 -9.90410 -9.90187 -9.90185 -9.89827 -9.89730 -9.89459 -9.89261 -9.89217 -9.89168 -9.89034 -9.88820 -9.88679 -9.88615 -9.88470 -9.87814 -0.86972 -0.77222 -0.75708 -0.73045 -0.70983 -0.68252 -0.68072 -0.67206 -0.66420 -0.64793 -0.61998 -0.58249 -0.55905 -0.54834 -0.53558 -0.53261 -0.51542 -0.51021 -0.50794 -0.48095 -0.45673 -0.43058 -0.42711 -0.42359 -0.41190 -0.40524 -0.39467 -0.38929 -0.37995 -0.37796 -0.37292 -0.37137 -0.37086 -0.36353 -0.34883 -0.34292 -0.33262 -0.32445 -0.32020 -0.31693 -0.31357 -0.31060 -0.30812 -0.30072 -0.29278 -0.28943 -0.28770 -0.27840 -0.27748 -0.27173 -0.26790 -0.25358 -0.22650 -0.22451 -0.21616 -0.15787</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.04222 -0.03918 -0.02519 -0.00905 0.07321 0.08147 0.08762 0.09078 0.09124 0.10315 0.10549 0.10666 0.11106 0.11727 0.12601 0.12955 0.13350 0.13930 0.14133 0.14382 0.14562 0.14685 0.15468 0.15893 0.16173 0.16331 0.16801 0.16917 0.17631 0.17853 0.18124 0.19057 0.19149 0.19444 0.19645 0.20441 0.21235 0.21387 0.21938 0.22479 0.22954 0.23346 0.23499 0.24032 0.24875 0.25671 0.25850 0.26241 0.26824 0.27305 0.27912 0.28007 0.28910 0.29617 0.29997 0.30675 0.30945 0.31233 0.31354 0.32027 0.32318 0.33690 0.33936 0.34447 0.34976 0.35525 0.35983 0.36558 0.36731 0.37114 0.37569 0.37965 0.38068 0.38926 0.39477 0.39809 0.40423 0.40981 0.41201 0.41932 0.42699 0.43013 0.43271 0.43688 0.43917 0.44202 0.45110 0.45690 0.46161 0.47740 0.48539 0.49343 0.49944 0.50469 0.51456 0.51654 0.52712 0.53024 0.54452 0.56238 0.56586 0.56943 0.60242 0.61515 0.61885 0.62980 0.63385 0.64486 0.65322 0.65958 0.66473 0.68624 0.70331 0.71329 0.72362 0.74058 0.83828 0.84837 0.86515 0.87608 0.90339 0.90898 0.91582 0.92283 0.94200 0.94820 0.95773 0.97052 0.97365 0.98302 0.98516 0.99784 1.00182 1.01027 1.02054 1.03370 1.04200 1.05127 1.06594 1.07423 1.08511 1.08837 1.09775 1.12821 1.13168 1.13835 1.14323 1.15599 1.16623 1.17323 1.18774 1.18946 1.20627 1.21603 1.24428 1.26564 1.30571 1.31703 1.32888 1.35888 1.38779 1.45004 1.49185 1.50667 1.54616 1.61513 22.29544 22.35255 22.48936 22.54217 22.55824 22.56076 22.56787 22.57179 22.59355 22.62195 22.63675 22.64575 22.65129 22.67246 22.67485 22.68912 22.68984 22.70067 22.77324 22.78514 31.59633</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="264">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="264">-14.02104 -9.94504 -9.94168 -9.93054 -9.90677 -9.90581 -9.90410 -9.90187 -9.90185 -9.89827 -9.89730 -9.89459 -9.89261 -9.89217 -9.89168 -9.89034 -9.88820 -9.88679 -9.88615 -9.88470 -9.87814 -0.86972 -0.77222 -0.75708 -0.73045 -0.70983 -0.68252 -0.68072 -0.67206 -0.66420 -0.64793 -0.61998 -0.58249 -0.55905 -0.54834 -0.53558 -0.53261 -0.51542 -0.51021 -0.50794 -0.48095 -0.45673 -0.43058 -0.42711 -0.42359 -0.41190 -0.40524 -0.39467 -0.38929 -0.37995 -0.37796 -0.37292 -0.37137 -0.37086 -0.36353 -0.34883 -0.34292 -0.33262 -0.32445 -0.32020 -0.31693 -0.31357 -0.31060 -0.30812 -0.30072 -0.29278 -0.28943 -0.28770 -0.27840 -0.27748 -0.27173 -0.26790 -0.25358 -0.22650 -0.22451 -0.21616 -0.15787 -0.04222 -0.03918 -0.02519 -0.00905 0.07321 0.08147 0.08762 0.09078 0.09124 0.10315 0.10549 0.10666 0.11106 0.11727 0.12601 0.12955 0.13350 0.13930 0.14133 0.14382 0.14562 0.14685 0.15468 0.15893 0.16173 0.16331 0.16801 0.16917 0.17631 0.17853 0.18124 0.19057 0.19149 0.19444 0.19645 0.20441 0.21235 0.21387 0.21938 0.22479 0.22954 0.23346 0.23499 0.24032 0.24875 0.25671 0.25850 0.26241 0.26824 0.27305 0.27912 0.28007 0.28910 0.29617 0.29997 0.30675 0.30945 0.31233 0.31354 0.32027 0.32318 0.33690 0.33936 0.34447 0.34976 0.35525 0.35983 0.36558 0.36731 0.37114 0.37569 0.37965 0.38068 0.38926 0.39477 0.39809 0.40423 0.40981 0.41201 0.41932 0.42699 0.43013 0.43271 0.43688 0.43917 0.44202 0.45110 0.45690 0.46161 0.47740 0.48539 0.49343 0.49944 0.50469 0.51456 0.51654 0.52712 0.53024 0.54452 0.56238 0.56586 0.56943 0.60242 0.61515 0.61885 0.62980 0.63385 0.64486 0.65322 0.65958 0.66473 0.68624 0.70331 0.71329 0.72362 0.74058 0.83828 0.84837 0.86515 0.87608 0.90339 0.90898 0.91582 0.92283 0.94200 0.94820 0.95773 0.97052 0.97365 0.98302 0.98516 0.99784 1.00182 1.01027 1.02054 1.03370 1.04200 1.05127 1.06594 1.07423 1.08511 1.08837 1.09775 1.12821 1.13168 1.13835 1.14323 1.15599 1.16623 1.17323 1.18774 1.18946 1.20627 1.21603 1.24428 1.26564 1.30571 1.31703 1.32888 1.35888 1.38779 1.45004 1.49185 1.50667 1.54616 1.61513 22.29544 22.35255 22.48936 22.54217 22.55824 22.56076 22.56787 22.57179 22.59355 22.62195 22.63675 22.64575 22.65129 22.67246 22.67485 22.68912 22.68984 22.70067 22.77324 22.78514 31.59633</array>
                        <matrix cols="264"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">1.15907 0.83113 0.80234 0.76839 0.99996 0.93683 1.16196 0.18209 0.05898 0.36162 1.17430 0.81422 0.72254 0.62171 0.85868 0.91353 0.88128 0.04091 0.19411 0.14119 1.17431 0.81421 0.72357 0.62080 0.85786 0.91573 0.87776 0.04924 0.21271 0.14187 1.17429 0.81418 0.72397 0.62116 0.85304 0.92473 0.88161 0.03901 0.21686 0.13535 1.17431 0.81422 0.72394 0.61774 0.85950 0.91323 0.87868 0.04868 0.20007 0.14337 1.17433 0.81415 0.73009 0.67168 0.78323 0.96091 0.88615 0.05353 0.24300 0.14073 1.17432 0.81424 0.72488 0.61201 0.85865 0.91341 0.87739 0.03997 0.19897 0.14005 1.17431 0.81428 0.72450 0.60706 0.85344 0.91552 0.87974 0.05363 0.19660 0.13766 1.17440 0.81405 0.76238 0.34763 0.81694 0.82690 0.92231 0.17559 -0.09283 -0.16056 1.17441 0.81409 0.76520 0.33064 0.90959 0.85715 0.79846 -0.11255 -0.08646 0.16912 1.17426 0.81436 0.72496 0.68429 0.88905 0.91579 0.89379 0.17808 0.23280 0.18862 1.17436 0.81407 0.74971 0.54084 0.80147 0.91021 0.91087 0.24690 0.06325 0.18796 1.17433 0.81409 0.74913 0.53134 0.89121 0.93306 0.80463 0.07741 0.16144 0.24125 1.17437 0.81405 0.75244 0.53198 0.79752 0.92503 0.89708 0.22849 0.11090 0.14509 1.17432 0.81409 0.74724 0.53218 0.92635 0.89844 0.80819 0.17351 0.03736 0.25932 1.17442 0.81414 0.75548 0.52562 0.77295 0.91526 0.91420 0.20888 0.07407 0.06148 1.17443 0.81413 0.75553 0.52464 0.93183 0.90329 0.76608 0.14851 -0.03123 0.23282 1.17442 0.81414 0.75557 0.52502 0.77467 0.90561 0.92192 0.23766 -0.02197 0.12716 1.17442 0.81410 0.75416 0.53559 0.91561 0.91976 0.76659 -0.00490 0.13354 0.22980 1.17440 0.81419 0.75272 0.53599 0.78630 0.92569 0.89593 0.23080 0.13916 0.00492 1.17438 0.81420 0.75074 0.52935 0.90735 0.91344 0.79323 0.03640 0.10059 0.24943 0.51350 0.29374 0.51358 0.29453 0.51372 0.29093 0.51361 0.28764 0.51238 0.27083 0.51443 0.26658 0.51364 0.29631 0.51368 0.29522 0.51524 0.25403 0.51699 0.26435 0.51349 0.29720 0.51352 0.29797 0.51419 0.29063 0.51417 0.29109 0.51138 0.27323 0.51094 0.27918 0.51091 0.27904 0.51644 0.25022 0.51510 0.22528 0.51433 0.21750 0.51863 0.24871 0.51628 0.26004 0.51660 0.26188 0.51605 0.25844 0.51691 0.26413 0.51580 0.25571 0.51611 0.25811</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.262381 -0.362468 -0.388057 -0.384208 -0.373742 -0.457804 -0.353887 -0.356749 0.413183 0.380359 -0.696013 -0.399643 -0.377884 -0.376956 -0.370997 -0.216484 -0.220037 -0.214206 -0.238673 -0.260099 -0.269110 0.192761 0.191891 0.195350 0.198749 0.216793 0.218990 0.190057 0.191104 0.230728 0.218662 0.189305 0.188505 0.195177 0.194739 0.215388 0.209885 0.210050 0.233337 0.259615 0.268169 0.232659 0.223682 0.221513 0.225513 0.218967 0.228483 0.225786</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.68175861e-01 2.55464126e-01 1.55637187e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4442 0.6493 0.3956</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6321</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.6909 -121.9624 -127.5451</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2791 4.4671 2.2032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2915 4.4370 -1.1456 -4.2791 4.4671 2.2032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.3328 11.2526 3.5250 -45.2515 0.7888 -17.4366 -31.4149 19.1554 -6.5805 -1.6982</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12361.4090 -3043.8197 -632.6791 239.6603 38.1890 77.4780 -53.1100 -121.2143 -125.1957 -2529.5746 -2194.3575 -641.9024 -26.2023 9.1711 3.6810</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-831.9176334</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.138E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.504E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.4471137,3.2988305,-0.8517168,-3.1813899,3.3212064,1.6380566</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H27N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5681759 0.2554641 0.1556372</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.55329094"
                        y3="-0.02259512"
                        z3="0.53999636">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000051591 0.000041874 0.000015982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013762 -0.000002905 0.000009898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002038 -0.000001363 -0.000003521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010762 -0.000000557 -0.000015988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005805 0.000000268 0.000008072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031657 0.000002168 -0.000001040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000387 -0.000001820 -0.000005527</array>
                     </property>
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                  <bond atomRefs2="a3 a5" order="S"/>
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                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
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                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
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                  <bond atomRefs2="a15 a42" order="S"/>
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                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066575</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H27N)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
                      spinMultiplicity="1">
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                        x3="-3.67005"
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                        id="a14"
                        x3="-2.47366"
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                        z3="-1.01959"/>
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                  <atom elementType="C"
                        id="a17"
                        x3="-4.38828"
                        y3="-2.21097"
                        z3="-0.61877"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.87114"
                        y3="3.00833"
                        z3="-1.28789"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.35356"
                        y3="-3.54054"
                        z3="-0.56537"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.78216"
                        y3="4.00514"
                        z3="-0.28682"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.74095"
                        y3="-3.45515"
                        z3="-0.81465"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43886"
                        y3="0.5039"
                        z3="1.67567"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.36473"
                        y3="-1.24629"
                        z3="1.37739"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.41621"
                        y3="-0.90525"
                        z3="-0.90066"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.48676"
                        y3="0.84448"
                        z3="-0.60863"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.91828"
                        y3="0.91903"
                        z3="-0.30528"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.85421"
                        y3="-0.82448"
                        z3="-0.63332"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.92809"
                        y3="-1.29611"
                        z3="1.10238"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.0072"
                        y3="0.45653"
                        z3="1.37961"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.19996"
                        y3="-1.18634"
                        z3="1.67245"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.09509"
                        y3="0.55619"
                        z3="1.96151"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.05566"
                        y3="0.76875"
                        z3="-0.91014"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.97775"
                        y3="-0.98409"
                        z3="-1.18353"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.57198"
                        y3="0.39255"
                        z3="1.08219"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.48976"
                        y3="-1.36018"
                        z3="0.81656"/>
                  <atom elementType="H"
                        id="a36"
                        x3="9.6149"
                        y3="-0.41167"
                        z3="-0.1762"/>
                  <atom elementType="H"
                        id="a37"
                        x3="8.57339"
                        y3="-1.0720"
                        z3="-1.46997"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.65701"
                        y3="0.69191"
                        z3="-1.20524"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.56575"
                        y3="2.06075"
                        z3="2.27885"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.19845"
                        y3="-0.13805"
                        z3="-0.01228"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.52824"
                        y3="0.92279"
                        z3="-1.80606"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.54193"
                        y3="-2.51477"
                        z3="0.01708"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.22945"
                        y3="4.40739"
                        z3="1.78282"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.46776"
                        y3="-2.12223"
                        z3="-0.78851"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.23703"
                        y3="3.26687"
                        z3="-2.28823"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.82857"
                        y3="-4.49221"
                        z3="-0.70976"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.08619"
                        y3="5.03547"
                        z3="-0.49993"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.30496"
                        y3="-4.33251"
                        z3="-1.14775"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 27 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,5,3,2,20,21,16,18,17,19,4,12,14,13,15,6,9,10,1/E:(7,8)(9,10,11,12)(14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:48NCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s1;s1;s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-15705.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=000066575-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000066575</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000185 0.000061 0.065968 0.024884</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.727838e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1517.1492097889</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.553291"
                                 y3="-0.022595"
                                 z3="0.539996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.329682"
                                 y3="-0.256728"
                                 z3="0.873997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.523033"
                                 y3="-0.142195"
                                 z3="-0.101664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.96269"
                                 y3="-0.077345"
                                 z3="0.177223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.895739"
                                 y3="-0.313023"
                                 z3="0.587122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.221509"
                                 y3="-0.202675"
                                 z3="1.168343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.087031"
                                 y3="-0.212895"
                                 z3="-0.392339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.461205"
                                 y3="-0.381368"
                                 z3="0.295273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.988625"
                                 y3="1.318165"
                                 z3="0.268456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.263939"
                                 y3="-1.153913"
                                 z3="0.055206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="8.644794"
                                 y3="-0.288358"
                                 z3="-0.69209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.908015"
                                 y3="2.322476"
                                 z3="1.271907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.670054"
                                 y3="-1.08024"
                                 z3="-0.186305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.473658"
                                 y3="1.682472"
                                 z3="-1.019589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.619148"
                                 y3="-2.411612"
                                 z3="-0.142324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.295087"
                                 y3="3.650976"
                                 z3="0.992286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.388276"
                                 y3="-2.210966"
                                 z3="-0.618772">
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                           <atom elementType="C"
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                                 x3="-2.871143"
                                 y3="3.008334"
                                 z3="-1.287886">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.353557"
                                 y3="-3.540539"
                                 z3="-0.56537">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.782158"
                                 y3="4.005143"
                                 z3="-0.286819">
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.740952"
                                 y3="-3.45515"
                                 z3="-0.814648">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="2.438861"
                                 y3="0.503899"
                                 z3="1.67567">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.364733"
                                 y3="-1.24629"
                                 z3="1.377388">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.416209"
                                 y3="-0.90525"
                                 z3="-0.900661">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="3.486761"
                                 y3="0.844477"
                                 z3="-0.608627">
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                           <atom elementType="H"
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                                 x3="0.918283"
                                 y3="0.919028"
                                 z3="-0.305278">
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                           <atom elementType="H"
                                 id="a27"
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                                 x3="5.007198"
                                 y3="0.456534"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.199959"
                                 y3="-1.186336"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
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                                 id="a44"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
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                                 z3="-2.28823">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.828566"
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                           </atom>
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                                 id="a47"
                                 x3="-3.086194"
                                 y3="5.035471"
                                 z3="-0.499934">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.30496"
                                 y3="-4.332508"
                                 z3="-1.147752">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 27 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,5,3,2,20,21,16,18,17,19,4,12,14,13,15,6,9,10,1/E:(7,8)(9,10,11,12)(14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:48NCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s1;s1;s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.446567 4.789585 1.776200 0.000000 2.113823 2.810832 4.254218 2.194837 5.282684 1.105520 6.688586 7.825472 3.382757 2.622315 9.199297 3.922964 3.937992 4.543878 2.609367 5.315239 4.882781 5.787405 3.897189 6.120289 4.885877 3.133732 2.582305 4.447086 4.787422 3.097487 2.561010 5.160805 5.468022 0.000000 2.117085 2.779039 4.223183 2.168862 5.249084 1.104979 6.659637 7.794421 2.651888 3.355944 9.172812 2.623358 4.480110 3.976563 3.944203 3.918809 5.722453 4.927276 5.316861 4.916359 6.090175 2.550560 3.104977 4.759946 4.417963 2.509367 3.088781 5.422315 5.136333 1.769452 0.000000 7.786221 4.256484 2.810276 5.276037 2.181158 6.683307 1.110286 2.179762 8.148708 8.593267 2.805112 8.402112 9.926338 8.578817 8.343075 9.036670 10.864592 9.211200 9.455355 9.432378 10.668834 4.453964 4.787078 3.125550 2.587639 5.175043 5.447021 3.096017 2.537655 7.044493 6.791415 0.000000 7.785347 4.250987 2.811560 5.274911 2.180894 6.676283 1.110257 2.179626 8.418540 8.335993 2.799763 8.896510 9.699684 8.863621 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13.160828 13.713097 7.467473 7.461573 6.260365 6.270481 8.798777 8.782307 4.937930 4.940159 10.017433 9.989515 3.821026 3.817224 2.530577 2.530105 0.000000 10.377425 6.718838 5.314409 7.850184 4.281684 9.223163 2.842772 2.197732 10.967737 10.944434 1.106479 11.353426 12.310559 11.394179 10.365573 12.103433 13.039426 12.151531 11.238782 12.495031 12.559934 7.071846 6.832663 5.191191 5.503511 7.995087 7.768333 4.467152 4.813964 9.319848 9.464076 3.168717 2.612877 3.108261 2.546670 1.787348 0.000000 10.383002 6.727429 5.317085 7.855291 4.285984 9.233763 2.843290 2.198507 10.765391 11.147333 1.106525 10.973372 12.495414 11.176205 10.787083 11.555681 13.377229 11.758873 11.813371 11.944694 13.079000 6.855688 7.072440 5.487234 5.206799 7.794196 7.969331 4.814794 4.478617 9.500258 9.308391 2.619169 3.160364 2.549369 3.108254 1.787276 1.785624 0.000000 2.713691 4.745386 6.034526 3.921899 7.088550 2.857151 8.418416 9.559517 2.184481 3.970662 10.890360 1.095256 4.513420 3.441964 5.085961 2.171635 5.883069 3.914536 6.331250 3.441363 6.687785 4.338720 5.215154 6.612590 5.945139 3.761869 4.760407 7.404224 6.825375 3.574450 2.127729 8.362102 8.841014 9.365518 9.789959 11.710972 11.254775 10.886574 0.000000 2.704666 6.589090 7.722003 5.164977 9.115603 4.148992 10.292774 11.666250 2.661336 2.186064 12.862103 3.598532 1.094172 2.702568 3.440757 4.357599 2.168143 3.645358 3.909793 4.387174 3.443291 6.878605 6.799616 7.704601 7.770681 5.232995 5.136758 9.267003 9.329248 4.463762 4.606019 10.333209 10.278265 11.833111 11.781126 13.817029 12.888644 12.937350 4.124947 0.000000 2.710770 5.672162 6.376294 4.137670 7.897474 3.928713 8.804054 10.291041 2.179710 2.801227 11.293564 3.437687 2.817708 1.094822 3.835717 3.915113 3.832729 2.176138 4.635854 3.445790 4.649724 6.080301 6.227398 6.284744 6.133536 3.759111 3.983628 8.305388 8.194434 4.687148 4.499916 8.631904 8.739320 10.518446 10.604270 12.324491 11.284436 11.203763 4.348320 2.670696 0.000000 2.739934 3.752227 4.708198 2.868896 5.894138 2.602664 7.029179 8.287276 4.104573 2.195156 9.479225 5.180708 3.447378 4.735305 1.093826 6.483905 3.910371 6.134564 2.161816 6.900744 3.436545 4.555040 3.450820 4.370315 5.282650 3.745278 2.286772 5.708247 6.440336 2.149866 3.662143 7.427611 6.803725 8.684613 8.153545 10.374076 9.347833 9.818219 5.205693 4.361174 4.368768 0.000000 4.650435 6.585254 7.572383 5.734151 8.630192 5.065775 9.759206 10.911172 3.448852 5.823564 12.100590 2.170531 6.005569 3.916412 7.111779 1.096086 7.364156 3.434871 8.288482 2.179605 8.417303 6.086197 7.296227 8.203572 7.147611 5.141691 6.535981 9.177322 8.254746 5.951534 4.406712 9.441114 10.257941 10.614977 11.342905 12.936362 12.542155 11.884793 2.488623 5.268812 5.011162 7.340424 0.000000 4.636425 8.188044 9.231824 6.816512 10.609789 5.919213 11.718174 13.090578 5.005781 3.451657 14.231530 6.055781 2.163360 4.847037 3.913194 6.823999 1.096341 5.771867 3.429232 6.708861 2.181562 8.688115 8.173511 8.967633 9.434886 7.089729 6.455660 10.598657 11.003427 5.889134 6.603188 11.881146 11.508738 13.411130 13.078771 15.191685 14.096852 14.408407 6.490898 2.480047 4.352963 5.006681 7.728796 0.000000 4.653430 7.307781 7.880431 5.907609 9.339440 5.751433 10.131199 11.594665 3.448565 5.097246 12.504597 3.915702 4.847987 2.168525 6.282325 3.434613 5.841161 1.096084 7.077400 2.181191 6.900069 7.454006 8.073727 7.974802 7.341550 5.168273 6.017980 9.949178 9.450832 6.688931 5.939683 9.720786 10.207995 11.681441 12.087733 13.533817 12.608780 12.217671 5.010602 4.206870 2.495910 6.782727 4.346194 6.022268 0.000000 4.649211 6.143180 6.923298 5.298011 8.022707 4.950763 9.003888 10.208281 5.894322 3.452387 11.285565 7.097416 3.912372 6.216018 2.166736 8.332236 3.429940 7.594697 1.096426 8.561150 2.178009 6.990162 5.698769 6.356919 7.532808 6.081967 4.544827 7.690988 8.693861 4.388178 5.968839 9.480448 8.571463 10.744409 9.948393 12.160935 10.976180 11.707606 7.207099 5.006155 5.568995 2.468606 9.250761 4.343585 8.042308 0.000000 5.386583 7.695893 8.405280 6.556896 9.669505 6.199011 10.569058 11.883692 3.951385 6.268394 12.883950 3.447879 6.151518 3.447875 7.598628 2.183895 7.363450 2.185498 8.607496 1.095186 8.521643 7.469580 8.526281 8.816688 7.796152 5.746201 7.062831 10.338525 9.486956 7.194476 5.921938 10.096862 10.902181 11.732711 12.429335 13.823669 13.198036 12.540612 4.345384 5.314154 4.351025 7.984156 2.517826 7.549025 2.519662 9.612619 0.000000 5.384749 8.044745 8.940386 6.900008 10.189156 6.252551 11.204255 12.495458 6.269064 3.964384 13.574200 7.475888 3.450324 6.288885 3.451712 8.506196 2.188082 7.480871 2.185030 8.519188 1.094907 8.765938 7.770835 8.451249 9.370312 7.454573 6.260032 9.976571 10.772128 5.890922 7.161697 11.550831 10.814219 12.975383 12.321068 14.494111 13.288593 13.901829 7.753626 4.346736 5.586435 4.338365 9.448904 2.523189 7.758333 2.519895 9.469112 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H27N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.833981"
                                 y3="-0.032357"
                                 z3="-0.570053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.060688"
                                 y3="-0.104834"
                                 z3="-0.834919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.229742"
                                 y3="-0.039168"
                                 z3="0.174101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.674711"
                                 y3="-0.03528"
                                 z3="-0.156267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.620967"
                                 y3="-0.100739"
                                 z3="-0.495698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.48451"
                                 y3="-0.109985"
                                 z3="-1.18144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.788399"
                                 y3="-0.049824"
                                 z3="0.515764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.180985"
                                 y3="-0.109109"
                                 z3="-0.152621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.321889"
                                 y3="1.262927"
                                 z3="-0.189169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.513464"
                                 y3="-1.226146"
                                 z3="-0.205234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.340817"
                                 y3="-0.066252"
                                 z3="0.865893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.257184"
                                 y3="2.356142"
                                 z3="-1.096223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.925799"
                                 y3="-1.221881"
                                 z3="0.009724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.844862"
                                 y3="1.492579"
                                 z3="1.114977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.828475"
                                 y3="-2.474218"
                                 z3="-0.106819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.696594"
                                 y3="3.640111"
                                 z3="-0.707292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.611839"
                                 y3="-2.410595"
                                 z3="0.322325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.294359"
                                 y3="2.774599"
                                 z3="1.492158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.530566"
                                 y3="-3.660831"
                                 z3="0.196193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.221067"
                                 y3="3.860411"
                                 z3="0.586995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.924765"
                                 y3="-3.64498"
                                 z3="0.420365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.158604"
                                 y3="0.728517"
                                 z3="-1.562305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.140755"
                                 y3="-1.042994"
                                 z3="-1.424249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.134318"
                                 y3="-0.874614"
                                 z3="0.898659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.148486"
                                 y3="0.895751"
                                 z3="0.7667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.585466"
                                 y3="0.911237"
                                 z3="0.412661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.576842"
                                 y3="-0.855978"
                                 z3="0.581177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.69834"
                                 y3="-1.031474"
                                 z3="-1.096322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.720663"
                                 y3="0.740744"
                                 z3="-1.21308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.418128"
                                 y3="-1.04266"
                                 z3="-1.771259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.369476"
                                 y3="0.721423"
                                 z3="-1.900124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.712003"
                                 y3="0.879274"
                                 z3="1.118818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.690965"
                                 y3="-0.89275"
                                 z3="1.231763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.279734"
                                 y3="0.736191"
                                 z3="-0.864088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.254535"
                                 y3="-1.035166"
                                 z3="-0.758953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-9.324672"
                                 y3="-0.109702"
                                 z3="0.363312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.281934"
                                 y3="-0.91909"
                                 z3="1.568386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.30812"
                                 y3="0.863357"
                                 z3="1.465189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.886042"
                                 y3="2.198341"
                                 z3="-2.114525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.483761"
                                 y3="-0.286065"
                                 z3="-0.090971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.887963"
                                 y3="0.663378"
                                 z3="1.828561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.745337"
                                 y3="-2.526305"
                                 z3="-0.25019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.642249"
                                 y3="4.466797"
                                 z3="-1.424956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.696927"
                                 y3="-2.373874"
                                 z3="0.474638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.68885"
                                 y3="2.929035"
                                 z3="2.503062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.975088"
                                 y3="-4.603517"
                                 z3="0.266455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.565617"
                                 y3="4.856414"
                                 z3="0.884815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.463748"
                                 y3="-4.567336"
                                 z3="0.660319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 27 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.22069999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,7,5,3,2,20,21,16,18,17,19,4,12,14,13,15,6,9,10,1/E:(7,8)(9,10,11,12)(14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,20.3/rA:48NCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s1;s1;s8;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3806932 0.1129006 0.0921403</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= 16290 NPrTT= 81525 LenC2= 13133 LenP2D= 40407.</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="6">GSVD: received Info= 1 from GESDD.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 8.03D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 249 249 249 250 251 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-831.489859645021</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.614870966788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125011321767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.841346345941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226475379153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.265354982929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.575991363013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.849120165469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.583765182540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.916963701562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067843536093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917367772092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404070530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917411428722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043656630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917413894120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002465398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917597919680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184025560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917601597316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003677636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917601199975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000397341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917601666120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000466145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917601675875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917601676322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917601676406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.917601676393</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">-831.917601676</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.272913559785e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.963682387437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.787324219993e+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=      231346 IEndB=      231346 NGot=   402653184 MDV=   402508439</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508439 LenY=   402438302</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652436 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= 680000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.18D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 9.74D+01 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.45D-01 4.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">143 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 6.96D-05 6.80D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.66D-08 1.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.46D-12 8.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.02D-15 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 653 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 229.88 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">239.932 -0.027 285.190 20.578 -7.229 164.524</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">354.062 10.682 529.923 58.977 -24.640 310.276</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">PT5692.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T19:13:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-14.02103 -9.94504 -9.94168 -9.93054 -9.90678 -9.90581 -9.90410 -9.90187 -9.90184 -9.89827 -9.89730 -9.89460 -9.89261 -9.89217 -9.89168 -9.89034 -9.88820 -9.88679 -9.88616 -9.88470 -9.87814 -0.86972 -0.77222 -0.75708 -0.73045 -0.70983 -0.68252 -0.68072 -0.67207 -0.66420 -0.64793 -0.61998 -0.58249 -0.55905 -0.54834 -0.53558 -0.53262 -0.51542 -0.51021 -0.50794 -0.48095 -0.45673 -0.43058 -0.42711 -0.42358 -0.41190 -0.40524 -0.39467 -0.38929 -0.37995 -0.37796 -0.37292 -0.37137 -0.37086 -0.36353 -0.34882 -0.34292 -0.33262 -0.32445 -0.32020 -0.31693 -0.31357 -0.31060 -0.30812 -0.30072 -0.29278 -0.28943 -0.28770 -0.27840 -0.27748 -0.27173 -0.26790 -0.25358 -0.22650 -0.22451 -0.21616 -0.15787</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.04222 -0.03918 -0.02520 -0.00905 0.07321 0.08147 0.08762 0.09078 0.09124 0.10315 0.10549 0.10667 0.11106 0.11727 0.12601 0.12955 0.13350 0.13931 0.14133 0.14383 0.14562 0.14685 0.15468 0.15893 0.16173 0.16331 0.16801 0.16917 0.17632 0.17853 0.18124 0.19057 0.19149 0.19444 0.19645 0.20442 0.21235 0.21387 0.21937 0.22478 0.22953 0.23345 0.23498 0.24032 0.24877 0.25671 0.25851 0.26240 0.26824 0.27305 0.27911 0.28007 0.28912 0.29617 0.29997 0.30674 0.30944 0.31233 0.31354 0.32027 0.32317 0.33690 0.33936 0.34447 0.34974 0.35524 0.35984 0.36557 0.36731 0.37112 0.37567 0.37966 0.38069 0.38927 0.39475 0.39809 0.40423 0.40979 0.41201 0.41933 0.42699 0.43013 0.43272 0.43687 0.43917 0.44203 0.45110 0.45690 0.46160 0.47740 0.48539 0.49343 0.49944 0.50468 0.51455 0.51654 0.52712 0.53024 0.54452 0.56238 0.56587 0.56943 0.60245 0.61515 0.61884 0.62980 0.63386 0.64482 0.65320 0.65962 0.66478 0.68622 0.70328 0.71328 0.72361 0.74058 0.83827 0.84839 0.86516 0.87609 0.90340 0.90898 0.91581 0.92283 0.94200 0.94819 0.95772 0.97052 0.97365 0.98302 0.98516 0.99784 1.00182 1.01026 1.02053 1.03370 1.04200 1.05126 1.06593 1.07420 1.08511 1.08838 1.09775 1.12822 1.13168 1.13836 1.14323 1.15599 1.16623 1.17323 1.18774 1.18946 1.20627 1.21603 1.24428 1.26563 1.30571 1.31703 1.32887 1.35888 1.38780 1.45004 1.49185 1.50668 1.54616 1.61516 22.29544 22.35255 22.48935 22.54217 22.55824 22.56076 22.56787 22.57179 22.59355 22.62195 22.63675 22.64575 22.65129 22.67246 22.67485 22.68912 22.68984 22.70067 22.77324 22.78514 31.59634</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.262643 -0.362473 -0.388076 -0.384153 -0.373757 -0.457726 -0.353872 -0.356776 0.413261 0.380533 -0.696011 -0.399793 -0.377885 -0.376945 -0.371016 -0.216433 -0.219983 -0.214175 -0.238695 -0.260135 -0.269088 0.192766 0.191891 0.195360 0.198749 0.216763 0.218974 0.190058 0.191115 0.230726 0.218653 0.189301 0.188508 0.195186 0.194740 0.215390 0.209890 0.210051 0.233379 0.259637 0.268127 0.232653 0.223672 0.221477 0.225510 0.218980 0.228508 0.225779</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.262643 0.022184 0.006033 0.051584 0.007416 -0.008348 0.023937 0.033150 0.413261 0.380533 -0.060680 -0.166414 -0.118248 -0.108819 -0.138364 0.007239 0.001493 0.011335 -0.019715 -0.031627 -0.043309</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.61636338e-01 2.87473422e-01 -1.18945679e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39932190e+02 -2.71637024e-02 2.85190407e+02 2.05775232e+01 -7.22884132e+00 1.64523829e+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">-9.7783 -4.0387 -0.0005 -0.0003 0.0004 5.6648 15.8009 21.9149 24.6724</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">15.6248 20.2285 23.7673 38.3503 52.0623 64.9206 76.3801 89.7548 90.3522 112.8418 139.6834 148.1558 156.9642 171.4433 220.2617 236.5637 239.0362 285.8748 314.0472 334.1908 360.5305 409.2555 412.7618 416.0302 433.1295 469.2366 494.2797 525.1673 588.9275 602.7208 613.9226 615.9152 694.0581 699.2104 719.8151 720.0241 728.6327 747.9398 753.3513 768.3773 783.6289 824.2720 837.6006 841.7111 878.8761 888.3948 889.2294 908.1489 941.7131 961.2812 970.0226 979.7753 979.8730 982.7392 984.9365 988.2093 1004.4727 1010.6374 1023.7323 1028.7276 1044.7192 1054.3332 1066.2012 1077.3397 1080.7767 1084.9184 1101.0717 1121.2153 1150.8728 1170.5959 1171.5372 1186.7992 1188.6298 1197.7876 1217.9714 1226.3274 1243.9647 1261.6342 1262.0197 1280.9177 1283.0135 1292.9145 1295.9696 1302.1616 1311.4720 1332.1736 1336.6114 1353.8040 1355.9550 1356.6120 1364.3056 1376.3068 1384.4992 1390.8936 1438.7157 1450.1649 1460.9648 1461.1696 1466.1379 1470.6806 1476.7229 1478.5114 1482.0446 1483.2414 1487.4254 1488.0529 1494.6000 1576.3907 1585.8637 1604.4737 1617.5394 2948.2621 2950.6336 2953.1192 2960.7282 2967.6271 2971.9451 2980.7669 2983.5794 2989.8322 3002.2059 3004.4197 3019.5000 3032.2435 3040.5753 3064.3321 3068.4541 3070.4767 3122.3362 3124.1826 3129.4595 3131.0171 3147.3981 3152.7420 3154.5225 3159.4161 3167.4827 3169.6019</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.5977 1.9616 3.2762 3.0516 3.3284 4.1074 3.6775 1.9296 3.2542 2.6966 1.8978 2.7289 2.6409 4.1866 4.2808 1.1201 4.3326 3.2538 5.1407 3.6653 2.6392 2.9329 3.9056 3.2061 3.1789 3.3071 3.2568 3.2927 4.6987 4.3719 6.2615 6.1863 1.9300 2.0647 1.1040 3.1746 1.0812 1.1239 1.7910 1.9502 1.2450 1.2549 1.5261 1.3293 1.6883 1.5105 1.8971 1.4247 1.2953 1.3636 1.3677 2.8795 1.6690 4.5953 4.7966 1.3567 4.6483 1.1590 2.5025 2.0996 3.1516 2.9686 2.5259 2.4455 2.1681 1.6334 1.7731 2.7050 1.7153 1.0530 1.0495 1.1284 1.6693 1.1228 1.2757 1.4627 3.2189 1.3361 1.3560 1.0688 1.2297 1.0924 1.1498 1.3194 1.3699 1.3875 1.3981 1.6234 1.8780 1.7150 1.4012 4.3171 7.1028 1.2173 2.4260 2.4837 1.0726 1.0755 1.0709 1.0803 1.0846 1.0422 1.5609 1.3856 1.5076 1.4088 1.1610 5.9041 6.3986 6.0392 6.0845 1.0588 1.0589 1.0591 1.0591 1.0586 1.0366 1.0593 1.0967 1.0990 1.1018 1.0593 1.1037 1.1033 1.1040 1.1049 1.1007 1.0993 1.0845 1.0844 1.0889 1.0881 1.0923 1.0928 1.0949 1.0941 1.1012 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0007 0.0005 0.0011 0.0026 0.0053 0.0102 0.0126 0.0092 0.0157 0.0202 0.0218 0.0353 0.0383 0.0725 0.1224 0.0369 0.1459 0.1567 0.2987 0.2412 0.2021 0.2894 0.3920 0.3269 0.3514 0.4290 0.4688 0.5351 0.9602 0.9357 1.3905 1.3827 0.5478 0.5947 0.3370 0.9697 0.3382 0.3704 0.5989 0.6784 0.4505 0.5023 0.6308 0.5549 0.7683 0.7024 0.8839 0.6923 0.6768 0.7424 0.7583 1.6286 0.9441 2.6148 2.7416 0.7806 2.7633 0.6974 1.5452 1.3092 2.0267 1.9443 1.6918 1.6723 1.4921 1.1328 1.2665 2.0035 1.3386 0.8501 0.8487 0.9364 1.3895 0.9491 1.1150 1.2961 2.9348 1.2530 1.2725 1.0332 1.1927 1.0759 1.1378 1.3182 1.3882 1.4508 1.4716 1.7530 2.0344 1.8597 1.5367 4.8181 8.0216 1.3875 2.9587 3.0774 1.3489 1.3529 1.3563 1.3767 1.3936 1.3424 2.0200 1.7961 1.9652 1.8380 1.5280 8.6444 9.4813 9.1600 9.3796 5.4222 5.4317 5.4418 5.4700 5.4927 5.3945 5.5452 5.7519 5.7883 5.8512 5.6339 5.9288 5.9768 6.0135 6.1128 6.1059 6.1063 6.2294 6.2361 6.2829 6.2847 6.3754 6.3997 6.4195 6.4345 6.5097 6.5105</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1158 0.8884 0.8085 0.2906 0.4806 0.2420 0.2253 0.0165 0.1223 0.0156 0.1750 1.2345 1.1142 0.2630 0.4748 0.0069 0.7231 1.5502 0.1994 1.4941 0.4320 3.4791 1.5054 0.8747 4.2585 2.3254 14.6243 8.8696 4.0493 10.6013 0.2338 2.5531 54.4769 23.8535 11.9339 6.3133 0.5286 11.6178 97.4339 24.2050 2.4916 0.8586 12.3394 2.5970 0.6604 4.3708 4.9499 1.4499 0.0705 0.0380 0.0301 6.3528 0.7148 2.6647 0.6992 0.1577 0.7490 4.4465 3.6333 14.7194 6.9420 1.1602 17.4193 0.5625 0.6484 12.2664 13.5841 16.8488 38.1733 0.3567 0.2423 4.1681 15.0371 6.0973 8.6500 19.0414 61.6132 21.0468 15.9184 7.6893 36.5742 0.0169 6.5119 1.9657 0.7181 8.9352 3.0633 14.3562 49.1787 22.4237 12.5600 18.1842 7.9436 11.4136 1.4265 0.6928 0.2178 0.0365 0.1351 4.3929 1.0544 11.8158 34.1839 42.9638 141.3585 104.2476 36.7229 22.5636 5.0933 193.9992 63.5913 6.1955 3.7692 0.1767 27.0172 131.8816 36.3794 22.3369 0.7864 1.0819 0.9514 54.2488 0.0552 13.3039 105.5981 54.2695 97.1586 55.8119 8.8645 6.1812 12.2464 5.8142 29.7060 49.8204 13.7184 29.7368 18.3634 5.2237</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-4.30496"
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                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a10 a15" order="S"/>
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                  <bond atomRefs2="a11 a37" order="S"/>
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                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
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                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.22069999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
