<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096576</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.7916"
                        y3="-2.4257"
                        z3="-0.0802"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1963"
                        y3="-2.0918"
                        z3="-1.6737"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.3111"
                        y3="-0.5300"
                        z3="0.8610"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.5564"
                        y3="-0.4148"
                        z3="0.0518"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4263"
                        y3="0.3711"
                        z3="-0.6611"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0682"
                        y3="-0.7643"
                        z3="1.4811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9510"
                        y3="-0.2925"
                        z3="-0.5396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3264"
                        y3="-1.4007"
                        z3="1.5098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8704"
                        y3="0.3833"
                        z3="0.0148"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8014"
                        y3="-1.7201"
                        z3="-0.6793"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6502"
                        y3="-1.1106"
                        z3="0.9550"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4280"
                        y3="0.7429"
                        z3="-1.2093"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4958"
                        y3="0.7429"
                        z3="1.2057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6968"
                        y3="-0.2063"
                        z3="0.3605"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.6195"
                        y3="1.4673"
                        z3="-1.2429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6874"
                        y3="1.4671"
                        z3="1.1722"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.2493"
                        y3="1.8294"
                        z3="-0.0521"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0184"
                        y3="-0.3246"
                        z3="-0.9845"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3257"
                        y3="0.7330"
                        z3="1.1659"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.9884"
                        y3="0.5130"
                        z3="-1.5351"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.2956"
                        y3="1.5707"
                        z3="0.6152"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.6270"
                        y3="1.4606"
                        z3="-0.7352"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3668"
                        y3="1.3825"
                        z3="-0.2334"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.6457"
                        y3="0.5068"
                        z3="-1.7280"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.7657"
                        y3="-1.4358"
                        z3="1.9980"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0039"
                        y3="0.1510"
                        z3="2.0863"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0013"
                        y3="-1.2150"
                        z3="-1.1284"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.6262"
                        y3="0.4296"
                        z3="-1.0070"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6043"
                        y3="-1.5525"
                        z3="2.5603"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.3002"
                        y3="-2.3919"
                        z3="1.0391"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6956"
                        y3="-2.0953"
                        z3="0.4684"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.9059"
                        y3="-1.2903"
                        z3="2.0081"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.9584"
                        y3="0.4667"
                        z3="-2.1491"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.1121"
                        y3="0.4802"
                        z3="2.1845"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.0580"
                        y3="1.7481"
                        z3="-2.1961"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1799"
                        y3="1.7472"
                        z3="2.0989"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.9663"
                        y3="-3.2744"
                        z3="-0.5399"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.5420"
                        y3="-1.0683"
                        z3="-1.6171"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.0740"
                        y3="0.8287"
                        z3="2.2184"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.1776"
                        y3="2.3924"
                        z3="-0.0781"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.2490"
                        y3="0.4251"
                        z3="-2.5858"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.7926"
                        y3="2.3088"
                        z3="1.2378"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.3827"
                        y3="2.1124"
                        z3="-1.1638"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s1s2s4;s3;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s1;s18;s19;s17;s20;s21;s22;/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-30148.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=000096576.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000096576</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 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 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="43">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">10 37 10 7 8 11 5 6 9 10 7 23 24 8 25 26 27 28 29 30 12 13 14 31 32 15 33 16 34 18 19 17 35 17 36 40 20 38 21 39 22 41 22 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.3555 0.9809 1.2219 1.4655 1.4658 1.4626 1.5502 1.5503 1.5378 1.516 1.5337 1.0997 1.0976 1.5332 1.0975 1.0992 1.0955 1.0935 1.0972 1.0976 1.3924 1.3924 1.5055 1.0993 1.0985 1.3948 1.0863 1.3948 1.0836 1.388 1.388 1.3949 1.0861 1.395 1.0862 1.086 1.3949 1.0864 1.3949 1.0864 1.3948 1.0861 1.3948 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 7 7 8 5 5 5 6 6 9 4 4 4 7 7 23 4 4 4 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 4 4 12 1 1 2 3 3 3 14 14 31 9 9 15 9 9 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 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 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">37 8 11 11 6 9 10 9 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 12 13 13 2 4 4 14 31 32 31 32 32 15 33 33 16 34 34 18 19 19 17 35 35 17 36 36 16 40 40 20 38 38 21 39 39 22 41 41 22 42 42 21 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">111.924 110.7447 110.5317 110.5367 107.9819 110.4101 109.4233 114.0953 107.5416 107.2866 113.5095 109.0775 111.3439 108.5747 108.0593 105.9702 113.4078 111.8395 109.7745 108.3782 106.3871 106.6989 111.4999 111.4628 111.333 111.2847 103.5869 107.3358 110.8667 109.6219 111.2621 107.8024 110.1879 106.9598 119.8262 119.8178 120.356 124.2697 110.6777 125.0524 111.8802 111.4045 109.8571 109.5444 108.3611 105.5574 119.8283 121.4536 118.7171 119.82 123.4291 116.7474 119.5077 119.4948 120.9975 119.9956 120.0181 119.9863 120.0034 120.0506 119.9457 119.9968 120.0049 119.9983 119.5027 121.4003 119.0893 119.4973 121.1178 119.3847 119.9973 120.0085 119.9939 120.0016 120.0019 119.9964 120.0035 119.9967 119.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">37 37 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 6 6 9 9 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 13 13 4 4 12 12 3 3 31 31 32 32 9 9 33 33 9 9 34 34 11 11 19 19 11 11 18 18 12 12 35 35 13 13 36 36 14 14 38 38 14 14 39 39 18 18 41 41 19 19 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">2 4 5 27 28 5 27 28 6 29 30 6 29 30 14 31 32 14 31 32 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 12 13 12 13 12 13 1 2 1 2 1 2 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 15 33 15 33 16 34 16 34 18 19 18 19 18 19 17 35 17 35 17 36 17 36 20 38 20 38 21 39 21 39 16 40 16 40 15 40 15 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">0.0488 179.9195 59.5454 -65.4905 174.6898 -177.6058 57.3583 -62.4614 -60.1584 -179.0576 62.8411 176.9956 58.0965 -60.0049 59.9916 -63.008 -179.6138 -177.0385 59.9619 -56.6439 48.6226 -72.5761 170.8272 173.9848 52.7862 -63.8106 -68.1498 170.6516 54.0548 -49.5148 -172.4453 69.3227 -172.6624 64.4071 -53.8248 68.4721 -54.4584 -172.6904 59.1655 -120.8074 -179.0149 1.0123 -60.0047 120.0224 -179.6787 0.1908 63.2711 -116.8594 -59.8762 119.9933 -55.0514 70.0837 -174.883 66.4287 -168.4361 -53.4028 -179.0601 -53.925 61.1083 56.608 176.599 -67.0101 -178.5734 -58.5824 57.8085 -64.1608 55.8302 172.2212 -179.9715 0.3951 0.0012 -179.6322 179.982 -0.7269 0.0093 179.3004 -90.0103 90.0015 34.0377 -145.9505 148.7266 -31.2616 -0.0083 -179.9047 179.6351 -0.2613 -0.0127 179.8296 -179.3502 0.4921 -179.9796 -1.001 0.0084 178.987 179.9871 -0.1426 -0.0009 179.8694 0.0049 -179.9282 179.9013 -0.0318 0.0056 179.9387 -179.8368 0.0963 -0.0058 179.7804 -179.0081 0.7781 -0.0093 179.9784 -179.8819 0.1058 -0.0043 179.9644 -179.7905 0.1782 0.0119 -179.9568 -179.9758 0.0555</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 13181 LenP2D= 41938.</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= 262 RedAO= T EigKep= 7.72D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 13 out of a maximum of 256</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="123">0.00160 0.00301 0.00421 0.00581 0.00654 0.00848 0.00983 0.01580 0.01647 0.01793 0.02140 0.02151 0.02156 0.02157 0.02157 0.02157 0.02157 0.02160 0.02166 0.02169 0.02174 0.02180 0.02201 0.02216 0.02225 0.02255 0.02272 0.02317 0.03036 0.03811 0.04122 0.04376 0.04822 0.04906 0.05027 0.05101 0.05771 0.05880 0.06571 0.06901 0.07125 0.07382 0.07871 0.08279 0.08898 0.09045 0.09117 0.09467 0.10094 0.12276 0.13494 0.13771 0.14848 0.15496 0.15687 0.15875 0.15985 0.15996 0.16000 0.16001 0.16003 0.16009 0.16013 0.16061 0.16282 0.18558 0.20020 0.21931 0.21991 0.22008 0.22019 0.22587 0.23405 0.23544 0.24273 0.25275 0.25948 0.26604 0.27013 0.27784 0.28203 0.29089 0.29466 0.31329 0.32421 0.33676 0.33731 0.33825 0.33846 0.33913 0.33937 0.34003 0.34176 0.34397 0.34610 0.34904 0.35222 0.35236 0.35257 0.35261 0.35267 0.35272 0.35278 0.35283 0.35478 0.35569 0.35686 0.38454 0.42182 0.42371 0.42602 0.42868 0.45731 0.46183 0.46445 0.46538 0.46756 0.46931 0.47411 0.49121 0.49805 0.51206 0.92330</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27882582D-07.</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">0.00225949 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000063 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="246">2.64942 1.88207 2.36617 2.80518 2.80031 2.79952 2.94970 2.93491 2.93701 2.91399 2.91030 2.08943 2.08480 2.91054 2.08510 2.09066 2.11705 2.08680 2.09059 2.12041 2.68570 2.67731 2.88470 2.11788 2.09643 2.66558 2.07178 2.67190 2.06649 2.67656 2.67972 2.67279 2.07078 2.66879 2.07114 2.07059 2.67252 2.07427 2.66840 2.07073 2.67143 2.07131 2.67480 2.07173 2.07106 1.89719 1.93666 1.96356 1.96191 1.88616 1.91942 1.90619 1.97557 1.94055 1.83519 1.96385 1.87711 1.92295 1.90929 1.90126 1.88783 1.95396 1.93103 1.88627 1.91002 1.88352 1.89749 1.94223 1.93958 1.89298 1.91012 1.90711 1.87009 1.93523 1.89360 1.94978 1.90486 1.91177 1.86680 2.08031 2.13585 2.06700 2.11185 1.96465 2.20559 1.97668 1.95517 1.86647 1.90369 1.90021 1.85673 2.11023 2.08984 2.08300 2.10681 2.10053 2.07584 2.10350 2.10459 2.07431 2.09826 2.08874 2.09618 2.10166 2.08697 2.09454 2.08234 2.10053 2.10030 2.10731 2.08562 2.09025 2.10417 2.06568 2.11326 2.09557 2.09226 2.09534 2.09907 2.09155 2.09257 2.08591 2.09829 2.09898 -0.03599 3.05849 1.02037 -1.11315 3.11870 -3.04775 1.10191 -0.94942 -1.04197 -3.13365 1.09590 3.02525 0.93357 -1.12006 1.21034 -0.95183 -2.97964 -2.87134 1.24968 -0.77813 0.90615 -1.19770 3.03155 3.07053 0.96668 -1.08726 -1.20714 2.97219 0.91825 -0.92529 -3.06084 1.14671 -3.05550 1.09213 -0.98350 1.16651 -0.96904 -3.04468 1.00892 -2.12577 3.12043 -0.01426 -1.04125 2.10725 2.74043 -0.45132 0.66056 -2.53118 -1.48363 1.60781 -0.97029 1.18018 -3.06026 1.11495 -3.01777 -0.97502 -3.10795 -0.95749 1.08527 1.01459 3.09953 -1.14521 -3.12111 -1.03617 1.00227 -1.05904 1.02591 3.06435 -3.12571 0.03216 0.00925 -3.11606 3.12245 -0.02200 -0.01229 3.12645 -2.51289 0.67186 -0.32283 2.86192 1.69645 -1.40198 -0.00010 -3.13915 3.12527 -0.01377 0.00624 -3.13836 -3.13253 0.00606 -3.09047 0.05408 0.00871 -3.12993 3.09457 -0.06051 -0.00458 3.12353 -0.00615 3.14018 3.13288 -0.00397 0.00312 3.13998 -3.13546 0.00140 -0.00583 -3.14082 3.13280 -0.00219 -0.00244 3.13979 -3.13017 0.01206 -0.00129 -3.13796 3.13369 -0.00299 0.00539 -3.14112 -3.13684 -0.00016</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">0.000103 0.000015 0.008738 0.002260</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">-2.541793e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">10 37 10 7 8 11 5 6 9 10 7 23 24 8 25 26 27 28 29 30 12 13 14 31 32 15 33 16 34 18 19 17 35 17 36 40 20 38 21 39 22 41 22 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.402 0.9959 1.2521 1.4844 1.4819 1.4814 1.5609 1.5531 1.5542 1.542 1.5401 1.1057 1.1032 1.5402 1.1034 1.1063 1.1203 1.1043 1.1063 1.1221 1.4212 1.4168 1.5265 1.1207 1.1094 1.4106 1.0963 1.4139 1.0935 1.4164 1.418 1.4144 1.0958 1.4123 1.096 1.0957 1.4142 1.0977 1.4121 1.0958 1.4137 1.0961 1.4154 1.0963 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 7 7 8 5 5 5 6 6 9 4 4 4 7 7 23 4 4 4 8 8 25 3 3 3 5 5 27 3 3 3 6 6 29 4 4 12 1 1 2 3 3 3 14 14 31 9 9 15 9 9 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 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 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">37 8 11 11 6 9 10 9 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 12 13 13 2 4 4 14 31 32 31 32 32 15 33 33 16 34 34 18 19 19 17 35 35 17 36 36 16 40 40 20 38 38 21 39 39 22 41 41 22 42 42 21 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">108.7011 110.9626 112.5037 112.4094 108.0691 109.9746 109.2165 113.1917 111.1851 105.1489 112.5206 107.5506 110.1769 109.3944 108.9342 108.1645 111.9535 110.64 108.0754 109.436 107.9178 108.7184 111.2818 111.1299 108.46 109.4419 109.2696 107.1481 110.8807 108.4955 111.714 109.1402 109.5365 106.9598 119.1931 122.3752 118.4306 121.0004 112.5662 126.371 113.2554 112.0232 106.941 109.0733 108.8741 106.3829 120.9071 119.7391 119.3473 120.7114 120.3515 118.937 120.5216 120.5839 118.8493 120.2214 119.6762 120.1023 120.4165 119.5747 120.0085 119.3092 120.3518 120.3385 120.74 119.4973 119.7625 120.5601 118.3545 121.0808 120.0672 119.8777 120.0541 120.2676 119.8372 119.8952 119.5138 120.2232 120.2625</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">37 37 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 6 6 9 9 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 13 13 4 4 12 12 3 3 31 31 32 32 9 9 33 33 9 9 34 34 11 11 19 19 11 11 18 18 12 12 35 35 13 13 36 36 14 14 38 38 14 14 39 39 18 18 41 41 19 19 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 4 5 27 28 5 27 28 6 29 30 6 29 30 14 31 32 14 31 32 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 12 13 12 13 12 13 1 2 1 2 1 2 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 15 33 15 33 16 34 16 34 18 19 18 19 18 19 17 35 17 35 17 36 17 36 20 38 20 38 21 39 21 39 16 40 16 40 15 40 15 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-2.0623 175.2387 58.4629 -63.7789 178.6885 -174.6234 63.1347 -54.3979 -59.7005 -179.5451 62.7905 173.334 53.4895 -64.175 69.3476 -54.5356 -170.7205 -164.5156 71.6012 -44.5837 51.9187 -68.6232 173.6948 175.9285 55.3866 -62.2954 -69.1642 170.2939 52.6119 -53.0155 -175.3734 65.7014 -175.0675 62.5745 -56.3507 66.8361 -55.5219 -174.4471 57.8067 -121.7977 178.7874 -0.8171 -59.659 120.7366 157.0148 -25.8585 37.8472 -145.0261 -85.0059 92.1207 -55.5937 67.6191 -175.3399 63.8817 -172.9055 -55.8645 -178.0727 -54.8599 62.1811 58.1315 177.5901 -65.6159 -178.8265 -59.3679 57.4261 -60.6786 58.78 175.5741 -179.0899 1.8428 0.5302 -178.537 178.9035 -1.2605 -0.7039 179.1321 -143.9781 38.4945 -18.4968 163.9759 97.1996 -80.3277 -0.006 -179.8598 179.0649 -0.7889 0.3573 -179.8146 -179.481 0.3471 -177.0707 3.0984 0.499 -179.3318 177.3059 -3.4668 -0.2623 178.965 -0.3524 179.9191 179.5008 -0.2277 0.1789 179.9075 -179.6485 0.0801 -0.3341 -179.9559 179.4963 -0.1255 -0.1395 179.8968 -179.3456 0.6908 -0.0738 -179.7921 179.5473 -0.1711 0.3087 -179.9731 -179.7277</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.7916"
                                 y3="-2.4257"
                                 z3="-0.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.1963"
                                 y3="-2.0918"
                                 z3="-1.6737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.3111"
                                 y3="-0.5300"
                                 z3="0.8610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.5564"
                                 y3="-0.4148"
                                 z3="0.0518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4263"
                                 y3="0.3711"
                                 z3="-0.6611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0682"
                                 y3="-0.7643"
                                 z3="1.4811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9510"
                                 y3="-0.2925"
                                 z3="-0.5396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3264"
                                 y3="-1.4007"
                                 z3="1.5098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8704"
                                 y3="0.3833"
                                 z3="0.0148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8014"
                                 y3="-1.7201"
                                 z3="-0.6793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6502"
                                 y3="-1.1106"
                                 z3="0.9550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4280"
                                 y3="0.7429"
                                 z3="-1.2093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4958"
                                 y3="0.7429"
                                 z3="1.2057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6968"
                                 y3="-0.2063"
                                 z3="0.3605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.6195"
                                 y3="1.4673"
                                 z3="-1.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6874"
                                 y3="1.4671"
                                 z3="1.1722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.2493"
                                 y3="1.8294"
                                 z3="-0.0521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.0184"
                                 y3="-0.3246"
                                 z3="-0.9845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3257"
                                 y3="0.7330"
                                 z3="1.1659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.9884"
                                 y3="0.5130"
                                 z3="-1.5351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.2956"
                                 y3="1.5707"
                                 z3="0.6152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.6270"
                                 y3="1.4606"
                                 z3="-0.7352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.3668"
                                 y3="1.3825"
                                 z3="-0.2334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.6457"
                                 y3="0.5068"
                                 z3="-1.7280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.7657"
                                 y3="-1.4358"
                                 z3="1.9980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.0039"
                                 y3="0.1510"
                                 z3="2.0863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.0013"
                                 y3="-1.2150"
                                 z3="-1.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.6262"
                                 y3="0.4296"
                                 z3="-1.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6043"
                                 y3="-1.5525"
                                 z3="2.5603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.3002"
                                 y3="-2.3919"
                                 z3="1.0391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.6956"
                                 y3="-2.0953"
                                 z3="0.4684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.9059"
                                 y3="-1.2903"
                                 z3="2.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.9584"
                                 y3="0.4667"
                                 z3="-2.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.1121"
                                 y3="0.4802"
                                 z3="2.1845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.0580"
                                 y3="1.7481"
                                 z3="-2.1961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.1799"
                                 y3="1.7472"
                                 z3="2.0989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.9663"
                                 y3="-3.2744"
                                 z3="-0.5399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.5420"
                                 y3="-1.0683"
                                 z3="-1.6171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.0740"
                                 y3="0.8287"
                                 z3="2.2184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.1776"
                                 y3="2.3924"
                                 z3="-0.0781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.2490"
                                 y3="0.4251"
                                 z3="-2.5858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.7926"
                                 y3="2.3088"
                                 z3="1.2378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.3827"
                                 y3="2.1124"
                                 z3="-1.1638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s1s2s4;s3;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s1;s18;s19;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.279411 0.000000 4.616458 3.892426 0.000000 2.363654 2.432972 2.981716 0.000000 3.708663 2.772027 2.479381 1.550158 0.000000 2.857974 3.425117 2.469917 1.550286 2.508025 0.000000 4.332279 3.022344 1.465523 2.579102 1.533650 2.895340 0.000000 3.647005 3.595957 1.465842 2.577343 2.901489 1.533212 2.412110 0.000000 2.811710 3.432166 4.362925 1.537832 2.535866 2.591321 3.920097 3.954391 0.000000 1.355466 1.221940 3.671038 1.516028 2.502868 2.473553 3.103750 3.069480 2.459436 0.000000 5.693357 4.761132 1.462573 4.358370 3.777839 3.771366 2.406324 2.406659 5.795924 4.781126 0.000000 3.423434 3.637537 5.325926 2.536440 3.073916 3.883112 4.549307 5.107254 1.392354 2.998849 6.712985 0.000000 3.491341 4.649104 4.984514 2.536341 3.611787 2.870669 4.887960 4.392802 1.392365 3.534202 6.424300 2.415952 0.000000 6.871629 5.624545 2.459034 5.266391 4.286842 4.926696 2.890852 3.755939 6.602670 5.796808 1.505510 7.357175 7.304029 0.000000 4.455170 4.956922 6.602092 3.821143 4.372993 5.001194 5.884046 6.345448 2.411683 4.291719 8.020279 1.394832 2.789821 8.633231 0.000000 4.507378 5.740444 6.329870 3.820995 4.766464 4.263001 6.149635 5.785883 2.411573 4.681377 7.780237 2.789641 1.394811 8.588011 2.416054 0.000000 4.913955 5.867896 7.031313 4.322585 5.075318 5.153599 6.571441 6.630348 2.784752 4.988020 8.488813 2.415932 2.416052 9.184063 1.394908 1.394956 0.000000 7.183904 5.548972 3.282915 5.671018 4.510426 5.669746 3.099663 4.583709 6.996806 5.992549 2.500285 7.525886 7.899350 1.387965 8.825587 9.146174 9.560301 0.000000 7.885817 6.821679 3.282674 6.095717 5.103960 5.606729 3.917778 4.545915 7.295970 6.853015 2.500128 8.109349 7.821608 1.387973 9.292907 9.042948 9.714229 2.416024 0.000000 8.442813 6.712280 4.511284 6.798049 5.486619 6.885591 4.235617 5.887946 8.011226 7.198647 3.782044 8.425841 8.918884 2.403939 9.659597 10.092615 10.427977 1.394860 2.789798 0.000000 9.047519 7.797290 4.511053 7.156084 5.983989 6.833737 4.866274 5.858539 8.273691 7.929218 3.781927 8.950712 8.850009 2.403906 10.088233 9.999064 10.569159 2.789703 1.394890 2.415966 0.000000 9.295439 7.749694 5.013715 7.465771 6.151011 7.395125 4.997659 6.428330 8.598191 8.080910 4.281260 9.095762 9.354553 2.775750 10.259072 10.489283 10.903969 2.415923 2.415981 1.394846 1.394822 0.000000 4.517246 3.851402 2.769606 2.174115 1.099726 2.835529 2.153133 3.356408 2.707031 3.447177 4.090248 3.276036 3.502961 4.403390 4.371697 4.544277 4.906261 4.765325 4.939580 5.579303 5.728727 6.015276 0.000000 3.989948 2.656846 3.406896 2.201456 1.097646 3.477431 2.144907 3.881608 2.828762 2.719283 4.547244 2.840068 4.097000 4.871104 4.116913 5.066426 5.074549 4.795607 5.756791 5.637405 6.474683 6.422005 1.754555 0.000000 2.520176 3.773054 3.402931 2.207701 3.482771 1.097545 3.889345 2.148593 2.909050 2.692589 4.549041 4.218619 2.892701 5.833694 5.203422 4.200608 5.196144 6.601961 6.519297 7.867559 7.798278 8.397114 3.857315 4.348698 0.000000 3.811689 4.382325 2.706353 2.182791 2.816074 1.099170 3.303585 2.123634 2.798017 3.433011 4.027893 4.133713 2.708388 5.020222 5.088102 4.016948 5.041151 5.905887 5.439715 7.010937 6.622944 7.324258 2.702498 3.847569 1.762405 0.000000 4.117112 2.428081 2.126714 2.928314 2.184519 3.360871 1.095546 2.729482 4.341835 2.883044 2.659008 4.843410 5.431878 3.240373 6.229064 6.696845 7.035396 3.149033 4.484434 4.364442 5.407520 5.358222 3.069158 2.456975 4.180839 4.027540 0.000000 5.341222 3.842975 2.123569 3.458759 2.082264 3.856920 1.093520 3.372501 4.611467 4.059192 2.696338 5.067940 5.588299 2.561603 6.335711 6.759206 7.081227 2.508375 3.478627 3.404443 4.171108 4.140439 2.340625 2.384812 4.900482 4.069834 1.763504 0.000000 4.389403 4.632468 2.105396 3.500794 3.890988 2.140838 3.364102 1.097188 4.722333 4.038625 2.637797 5.978143 4.890258 4.026777 7.132434 6.248751 7.247518 5.072418 4.584395 6.344992 5.962054 6.720611 4.166776 4.918611 2.438586 2.390166 3.725322 4.206974 0.000000 3.288343 3.112693 2.126102 2.886286 3.324553 2.171857 2.706162 1.097598 4.336315 2.796594 2.677929 5.364862 4.925885 4.095636 6.656155 6.307595 7.057410 4.711019 5.097620 6.086392 6.390298 6.809163 4.038594 4.117527 2.470133 3.043624 2.564116 3.729030 1.763836 0.000000 5.524445 4.442464 2.126297 4.590985 4.135838 4.118654 2.703661 2.679569 6.109793 4.656286 1.099307 6.954749 6.850724 2.140646 8.314527 8.227680 8.876690 2.645014 3.338115 4.009261 4.496788 4.763002 4.686780 4.770680 4.762123 4.620581 2.489046 3.113766 3.007360 2.480244 0.000000 6.173462 5.570108 2.106486 4.950326 4.581314 4.043251 3.362739 2.629508 6.335600 5.437419 1.098496 7.389442 6.764578 2.124892 8.648989 8.121588 8.971301 3.335549 2.611298 4.488091 3.979467 4.743156 4.783173 5.459109 4.673876 4.167733 3.670259 3.699529 2.381394 2.990344 1.750122 0.000000 3.560077 3.142757 5.318152 2.754380 2.938505 4.273941 4.295379 5.259719 2.167294 2.877682 6.601493 1.086294 3.408778 7.144418 2.140479 3.875729 3.391546 7.117457 8.007387 7.970619 8.774320 8.757628 3.350371 2.351067 4.715981 4.675291 4.421444 4.724863 6.240869 5.380956 6.736681 7.399958 0.000000 3.698086 5.017089 4.726188 2.787407 3.914443 2.494209 4.952430 3.976970 2.185270 3.841953 6.102984 3.418579 1.083645 7.082329 3.872169 2.116670 3.374958 7.844380 7.511479 8.913731 8.622141 9.265943 3.767898 4.625094 2.349177 2.136006 5.546987 5.713118 4.252614 4.604855 6.580849 6.275517 4.336346 0.000000 5.199443 5.470874 7.423007 4.689605 5.070010 5.979336 6.558668 7.255370 3.396521 4.993449 8.804428 2.154322 3.875969 9.327508 1.086150 3.400257 2.154052 9.388562 10.019346 10.143596 10.729954 10.788239 5.098354 4.607422 6.210228 6.109452 6.828987 6.915991 8.098083 7.504427 9.054811 9.504256 2.460186 4.958201 0.000000 5.278783 6.696230 6.989357 4.689842 5.666389 4.857508 6.979254 6.369902 3.396688 5.581651 8.413441 3.875817 2.154673 9.253864 3.400003 1.086179 2.153689 9.920103 9.604974 10.868465 10.581522 11.176017 5.360836 6.061578 4.668879 4.470681 7.576102 7.596426 6.675169 6.948872 8.913296 8.637987 4.961879 2.426605 4.296730 0.000000 0.980885 2.411834 5.271660 3.242721 4.444768 3.740030 4.923105 4.307423 3.700765 1.947376 6.201760 4.098776 4.412050 7.390593 5.070601 5.326847 5.612380 7.595066 8.493661 8.866345 9.647188 9.813418 5.342103 4.592847 3.356014 4.741445 4.508804 5.918518 5.032431 3.733908 5.870610 6.701618 4.072520 4.641189 5.687153 6.089315 0.000000 6.657258 4.847911 3.377523 5.404255 4.328188 5.562841 2.911383 4.497563 6.774150 5.464086 2.722645 7.213019 7.796106 2.162847 8.554494 9.051601 9.387910 1.086384 3.406458 2.144599 3.875900 3.394158 4.816613 4.475497 6.432393 5.988912 2.591429 2.507233 5.129834 4.395063 2.473951 3.687273 6.700332 7.818380 9.067930 9.889754 6.955948 0.000000 7.937956 7.173132 3.364850 6.159696 5.362240 5.433551 4.314717 4.417787 7.299241 7.029465 2.717401 8.248424 7.637722 2.159930 9.378984 8.846707 9.647823 3.404667 1.086401 3.876152 2.147818 3.396301 5.102815 6.160622 6.267267 5.124626 4.981894 4.068687 4.222064 5.099469 3.675903 2.428754 8.286178 7.194625 10.184622 9.300139 8.602876 4.311925 0.000000 5.888895 6.889654 8.093390 5.408580 6.123969 6.204984 7.631422 7.694872 3.870747 6.035331 9.553447 3.400112 3.400154 10.220048 2.154123 2.154095 1.085995 10.590659 10.706094 11.416416 11.523462 11.859537 5.899950 6.072856 6.199207 6.039509 8.102658 8.100292 8.277533 8.130163 9.958503 10.021202 4.284928 4.262999 2.480837 2.480124 6.529803 10.431471 10.621411 0.000000 8.891363 6.979155 5.319746 7.346825 5.993031 7.606666 4.814010 6.658789 8.525815 7.612146 4.652892 8.791250 9.536666 3.389495 10.013833 10.674286 10.890638 2.154202 3.875892 1.086098 3.400143 2.154034 6.163409 5.957347 8.583716 7.810404 4.780889 3.951874 7.208778 6.750260 4.711731 5.434761 8.219115 9.626359 10.398867 11.508967 9.239219 2.466267 4.962243 11.862800 0.000000 9.891466 8.757102 5.318327 7.926689 6.784926 7.521550 5.776418 6.611635 8.958284 8.807732 4.652628 9.667461 9.419525 3.389360 10.736565 10.513951 11.127319 3.875719 2.154092 3.400090 1.086016 2.153972 6.400052 7.314019 8.469229 7.181119 6.400986 5.092093 6.601295 7.232048 5.438702 4.677598 9.562658 9.139677 11.394805 11.020556 10.538058 4.961901 2.471004 12.042602 4.296946 0.000000 10.292537 8.681966 6.066566 8.419842 7.046085 8.413490 5.972984 7.494583 9.486767 9.049988 5.367364 9.905929 10.250601 3.861854 11.021380 11.332273 11.688430 3.400152 3.400220 2.154070 2.154081 1.086105 6.852310 7.231506 9.433087 8.304944 6.327109 5.047841 7.790399 7.882785 5.827823 5.807534 9.536000 10.199334 11.492953 12.019663 10.807898 4.288579 4.291533 12.610245 2.480794 2.480821 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6192527 0.1331118 0.1281760</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.91391 -9.91271 -9.91001 -9.90094 -9.90042 -9.89971 -9.89900 -9.89867 -9.89842 -9.89691 -9.89625 -9.89601 -9.89572 -9.89536 -9.89367 -9.89359 -9.88769 -1.03817 -0.95322 -0.85311 -0.79313 -0.78148 -0.75046 -0.69875 -0.68642 -0.67865 -0.67487 -0.67093 -0.63538 -0.59991 -0.57654 -0.56129 -0.54628 -0.53961 -0.53166 -0.51963 -0.50172 -0.47633 -0.46001 -0.44430 -0.42703 -0.42301 -0.42202 -0.41544 -0.41031 -0.40155 -0.39478 -0.39152 -0.38680 -0.37927 -0.37344 -0.37209 -0.36516 -0.35507 -0.34265 -0.33604 -0.33071 -0.32546 -0.31816 -0.31297 -0.31078 -0.30262 -0.29889 -0.29349 -0.29119 -0.28158 -0.27722 -0.26906 -0.23616 -0.22776 -0.22334 -0.21901 -0.21571 -0.16232</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.04698 -0.03503 -0.02936 -0.02880 -0.02459 0.03663 0.08339 0.08712 0.09527 0.09660 0.10129 0.11776 0.11881 0.12369 0.12897 0.13494 0.13932 0.14012 0.14166 0.14253 0.14683 0.14925 0.15823 0.15899 0.16563 0.16981 0.17877 0.18061 0.18673 0.18780 0.19728 0.20057 0.20423 0.21125 0.21677 0.22411 0.22949 0.23368 0.23830 0.24221 0.25422 0.25495 0.26761 0.27133 0.27714 0.28272 0.29049 0.29114 0.30318 0.30766 0.30917 0.32131 0.32670 0.32913 0.33436 0.34166 0.34318 0.34807 0.35251 0.36131 0.36428 0.37266 0.37534 0.38072 0.38414 0.38739 0.39374 0.39541 0.40236 0.40559 0.40916 0.41443 0.42033 0.42356 0.43046 0.43346 0.44130 0.44892 0.45576 0.46198 0.47301 0.48906 0.48999 0.50809 0.51146 0.51717 0.52319 0.52735 0.53559 0.53602 0.55069 0.55896 0.58693 0.59468 0.60624 0.61945 0.62397 0.62943 0.63291 0.64411 0.65485 0.66015 0.66582 0.67142 0.67803 0.69860 0.72400 0.73788 0.74651 0.75265 0.77385 0.79001 0.81047 0.82685 0.83977 0.86063 0.87656 0.88721 0.90018 0.90545 0.92097 0.92513 0.92938 0.94376 0.95244 0.95655 0.98023 0.98149 1.00294 1.01025 1.02520 1.04277 1.04955 1.06334 1.06897 1.09251 1.10902 1.12176 1.13179 1.15005 1.17409 1.18005 1.18834 1.19456 1.20423 1.22898 1.25157 1.28904 1.29531 1.31385 1.32303 1.34471 1.37899 1.40062 1.47100 1.49857 1.51773 1.57345 1.63262 1.69006 1.78095 22.32494 22.36231 22.47938 22.54008 22.55698 22.56729 22.57024 22.58891 22.61897 22.64087 22.66503 22.67303 22.69248 22.69978 22.70461 22.73121 22.76083 22.81281 22.81485 31.56846 41.48776 41.56777</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">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</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s1s2s4;s3;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s1;s18;s19;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.311224 0.000000 4.380451 4.282329 0.000000 2.450048 2.497120 2.983802 0.000000 3.753661 2.888766 2.496971 1.560912 0.000000 2.790834 3.688469 2.488987 1.553085 2.520384 0.000000 4.183722 3.334446 1.484436 2.578702 1.540063 2.922809 0.000000 3.347990 4.003373 1.481860 2.563749 2.918915 1.540189 2.444055 0.000000 3.125661 3.258657 4.391627 1.554199 2.551357 2.593985 3.936318 3.957371 0.000000 1.402011 1.252123 3.707771 1.542020 2.529568 2.553593 3.120435 3.115678 2.458853 0.000000 5.429228 5.282236 1.481441 4.397746 3.828527 3.820816 2.466091 2.462593 5.853443 4.871888 0.000000 3.841300 3.280488 5.354222 2.567122 3.079583 3.910611 4.551638 5.125343 1.421210 2.985554 6.772829 0.000000 3.825381 4.549967 5.091571 2.604012 3.678811 2.933612 4.972969 4.466080 1.416769 3.583741 6.551107 2.438100 0.000000 6.749753 6.265748 2.512110 5.374777 4.430342 4.971702 3.086383 3.816359 6.713602 5.998686 1.526517 7.499414 7.435441 0.000000 4.951019 4.567697 6.658079 3.875753 4.393726 5.056503 5.904804 6.392568 2.463526 4.297316 8.102403 1.410565 2.820508 8.779225 0.000000 4.941435 5.552492 6.449652 3.901111 4.832923 4.346074 6.236302 5.878601 2.460177 4.734674 7.919222 2.815750 1.413907 8.725348 2.439381 0.000000 5.426640 5.568418 7.134768 4.406168 5.130599 5.239161 6.637852 6.717010 2.852485 5.031671 8.614143 2.449199 2.452656 9.335463 1.414381 1.412263 0.000000 7.704571 7.016109 3.747096 6.520695 5.505093 6.233148 4.062602 4.988084 7.903474 6.940973 2.555875 8.577600 8.728374 1.416376 9.886991 10.019092 10.550324 0.000000 7.310602 6.832782 2.960988 5.547901 4.492335 5.146143 3.500390 4.306040 6.668819 6.474957 2.558102 7.445415 7.251324 1.418047 8.602144 8.434582 9.053031 2.440328 0.000000 8.989297 8.154036 4.916090 7.611531 6.443335 7.389634 5.117513 6.247536 8.897057 8.133492 3.859250 9.488797 9.708265 2.460472 10.737552 10.932615 11.410037 1.414238 2.823617 0.000000 8.649462 7.991615 4.341911 6.790839 5.596200 6.493971 4.677827 5.713663 7.814548 7.734404 3.857651 8.472513 8.399105 2.457829 9.560810 9.495365 10.035089 2.819521 1.412055 2.444051 0.000000 9.414423 8.596197 5.160033 7.733366 6.486862 7.505761 5.378763 6.555950 8.861867 8.488870 4.372150 9.445454 9.565847 2.846490 10.592471 10.699938 11.178715 2.449862 2.451979 1.413662 1.415441 0.000000 4.583314 3.935231 2.777371 2.167909 1.105677 2.793247 2.173756 3.340520 2.716139 3.467948 4.116896 3.296459 3.550908 4.483882 4.407494 4.599998 4.963600 5.665520 4.195553 6.450258 5.199479 6.254744 0.000000 4.089963 2.618832 3.438830 2.200339 1.103228 3.487604 2.165992 3.906566 2.812841 2.712726 4.624301 2.797139 4.119477 5.088876 4.080247 5.079143 5.071108 5.991808 5.177253 6.842515 6.135087 6.909927 1.788905 0.000000 2.450716 4.014270 3.436856 2.199464 3.494142 1.103386 3.926947 2.172699 2.876032 2.774710 4.623741 4.223935 2.895356 5.894490 5.234376 4.236822 5.247450 7.125352 6.136502 8.336700 7.504542 8.506156 3.810053 4.352196 0.000000 3.822674 4.576337 2.720213 2.168471 2.773169 1.106332 3.295409 2.155135 2.788194 3.493391 4.058248 4.133886 2.787365 4.982878 5.123037 4.113668 5.121397 6.345280 4.857656 7.372548 6.133697 7.286632 2.588635 3.799410 1.795808 0.000000 3.849370 2.757719 2.158145 2.887770 2.185271 3.372616 1.120296 2.752788 4.312371 2.831842 2.775073 4.797675 5.469593 3.564332 6.199351 6.734477 7.051534 4.261964 4.296623 5.415435 5.437831 5.923853 3.096665 2.468414 4.198897 4.020367 0.000000 5.253760 4.139324 2.112134 3.524705 2.171113 3.910316 1.104287 3.391148 4.715882 4.113499 2.658297 5.164058 5.754839 2.684594 6.451345 6.933863 7.241058 3.508311 2.951623 4.353744 3.912485 4.527413 2.472776 2.505807 4.959736 4.088731 1.789980 0.000000 4.094873 5.058156 2.111851 3.513344 3.918171 2.171042 3.393924 1.106294 4.755915 4.109256 2.648577 6.027311 5.000194 3.983673 7.217091 6.385594 7.377035 5.165660 4.423657 6.405378 5.820332 6.685046 4.156191 4.952798 2.494000 2.468252 3.751724 4.209276 0.000000 2.834724 3.562217 2.164559 2.857567 3.350709 2.187941 2.753593 1.122075 4.315280 2.807265 2.789047 5.357818 4.968228 4.262843 6.673817 6.367429 7.112288 5.216135 5.024472 6.567746 6.413056 7.083138 4.043158 4.147609 2.495250 3.087824 2.587183 3.756974 1.790849 0.000000 5.306002 5.032228 2.166999 4.687041 4.187661 4.279788 2.721580 2.853403 6.220297 4.804142 1.120736 7.041242 7.050397 2.168968 8.424190 8.433632 9.049430 2.642412 3.454295 4.050657 4.619176 4.862079 4.715720 4.824180 4.978571 4.754474 2.558183 2.966726 3.164444 2.724170 0.000000 5.732555 5.989425 2.093603 4.897432 4.589128 3.984802 3.392656 2.558741 6.311035 5.411900 1.109381 7.380189 6.812548 2.157923 8.670453 8.193930 9.035953 3.113873 2.992909 4.352451 4.264908 4.820694 4.791470 5.494220 4.618179 4.144778 3.713288 3.697892 2.259342 2.940853 1.785538 0.000000 3.907003 2.690071 5.300456 2.753288 2.912019 4.274763 4.251515 5.240070 2.183488 2.820984 6.619277 1.096340 3.434684 7.283822 2.169678 3.911932 3.437586 8.229236 7.341955 9.121016 8.322667 9.167388 3.359448 2.280939 4.706083 4.643838 4.327443 4.774971 6.247860 5.336957 6.757859 7.351633 0.000000 3.895057 5.007966 4.827459 2.825847 3.969666 2.534606 5.032514 4.036754 2.183754 3.881949 6.219506 3.436882 1.093538 7.174221 3.913841 2.165911 3.434408 8.516009 6.992266 9.531033 8.192545 9.392139 3.797063 4.643853 2.315985 2.233935 5.581647 5.864238 4.353815 4.631870 6.787242 6.310534 4.350022 0.000000 5.705404 5.011955 7.463500 4.739629 5.078307 6.033437 6.559194 7.294641 3.451716 4.986112 8.870332 2.172798 3.916272 9.473724 1.095810 3.435233 2.180816 10.503322 9.303798 11.298993 10.186621 11.156574 5.132352 4.556408 6.247237 6.139360 6.777452 7.010303 8.175111 7.513282 9.132517 9.516149 2.490454 5.009614 0.000000 5.692193 6.548709 7.130258 4.777148 5.745247 4.950815 7.084805 6.479663 3.447944 5.648919 8.570842 3.911726 2.174865 9.384537 3.435127 1.096002 2.178061 10.723918 9.025907 11.627104 10.076272 11.337163 5.424487 6.087536 4.712688 4.592005 7.633442 7.787615 6.833327 7.024658 9.148505 8.732021 5.007901 2.483963 4.345140 0.000000 0.995950 2.370081 5.110141 3.308377 4.467870 3.759422 4.798953 4.139086 3.911556 1.962897 6.026521 4.378455 4.668268 7.353758 5.426340 5.665940 6.002329 8.186184 8.028753 9.490164 9.350400 10.018864 5.385824 4.634263 3.409916 4.808432 4.262583 5.828247 4.878073 3.434360 5.736607 6.363084 4.286548 4.816396 6.049767 6.430881 0.000000 7.592042 6.912480 4.058869 6.738290 5.846628 6.470977 4.323254 5.116514 8.202812 6.922480 2.756336 8.861377 9.092562 2.177608 10.220831 10.423417 10.940719 1.097657 3.435659 2.178557 3.917149 3.442552 6.192245 6.282963 7.275681 6.753478 4.242317 3.925593 5.312735 5.109419 2.388089 3.275028 8.447227 8.884884 10.820995 11.160079 7.959451 0.000000 6.842611 6.556729 2.639370 4.932428 4.003038 4.438031 3.313963 3.838133 5.923848 6.045082 2.738448 6.786061 6.365118 2.165076 7.874417 7.514137 8.203747 3.425709 1.095786 3.919217 2.189116 3.451392 3.529238 4.809369 5.422317 3.979237 4.282123 2.983769 3.925702 4.732608 3.788094 3.049247 6.823682 6.061512 8.638176 8.045699 7.646929 4.330126 0.000000 6.429628 6.570741 8.207976 5.501827 6.185375 6.303165 7.704459 7.794572 3.948193 6.087063 9.688412 3.443325 3.446418 10.374542 2.183404 2.181354 1.095710 11.592669 10.033380 12.413980 10.965314 12.128906 5.965598 6.073151 6.265658 6.134787 8.124627 8.267665 8.423494 8.196837 10.139522 10.100960 4.342488 4.337516 2.517654 2.513859 6.951722 12.006419 9.164367 0.000000 9.778884 8.852557 5.865445 8.526631 7.350894 8.352552 5.986816 7.157675 9.840915 8.931027 4.732894 10.376834 10.707760 3.450263 11.641788 11.938546 12.374383 2.178502 3.919684 1.096087 3.439405 2.179880 7.427976 7.669163 9.278773 8.399418 6.146011 5.213733 7.322379 7.369668 4.732557 5.205144 9.938020 10.552956 12.158084 12.660058 10.207072 2.505140 5.015229 13.381378 0.000000 9.221391 8.589050 4.997937 7.192756 5.995197 6.906160 5.312238 6.317665 8.045561 8.280359 4.732815 8.676609 8.518003 3.448511 9.650180 9.506785 10.037901 3.915820 2.176286 3.438263 1.096310 2.179956 5.412942 6.522252 7.918444 6.389944 6.184598 4.552741 6.397492 7.126321 5.584720 5.076305 8.606212 8.320361 10.266199 10.024071 9.978781 5.013439 2.523262 10.904385 4.346854 0.000000 10.465693 9.567867 6.226241 8.719087 7.418729 8.533829 6.381153 7.631497 9.784008 9.500833 5.468025 10.306407 10.476710 3.942449 11.403125 11.557038 11.992856 3.444209 3.445576 2.181587 2.183611 1.095959 7.124373 7.776414 9.547323 8.263973 6.930296 5.470921 7.752813 8.173770 5.937345 5.892018 10.014050 10.328179 11.922305 12.182682 11.068876 4.348779 4.360239 12.907942 2.514276 2.514182 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6007319 0.1285761 0.1198393</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= 252 252 253 253 253 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 13067 LenP2D= 41408.</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= 262 RedAO= T EigKep= 8.54D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 249 250 251 251 251 MxSgAt= 43 MxSgA2= 43.</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">-940.153798591780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.222456401908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068657810128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.438633062410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216176660502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.334475873853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.104157188557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.425641095574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.091165221721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.552658264998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127017169424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553047150243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388885245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553353204083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306053840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553396660276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043456193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553445151597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048491321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553444541629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000609968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553445900297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001358667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553445962844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553446052227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553446054877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553446054998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553446055042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.553446055033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-940.553446055</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.371448147118e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.690847602264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.063095965478e+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">Keep J ints in memory in canonical form, NReq=602845135.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227712 IEndB=      227712 NGot=   939524096 MDV=   345774554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774554 LenY=   345705469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.08520354e-01 -2.45196255e-01 3.57008502e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020328744 -0.012604703 0.017017642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016878457 -0.021780461 -0.039525953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188579 0.005369542 0.004509883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004561217 0.007110025 0.001467860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001374185 -0.001955374 0.000418637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001210640 0.002010050 0.007514928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010818881 0.016339814 -0.003791507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007677561 0.008138468 0.002530040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024377358 -0.014025181 0.011385284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001396796 0.026349831 0.017145363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010439216 0.001815114 0.007592397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002498838 0.002166265 -0.011434399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007742182 0.004326931 0.011050102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016239695 -0.018835894 0.011854418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422226 0.002064420 -0.009621302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005873426 0.003767934 0.006376202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011996520 0.007473830 0.000564659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007059129 -0.002506573 -0.014213971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005339094 0.009246399 0.008641366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003185137 -0.000865307 -0.012463034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005463771 0.009123524 0.007508397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009182128 0.008330564 -0.005535648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000780367 0.002439378 0.004875206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002941380 -0.001867331 -0.004646510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005457405 -0.002852336 -0.000464309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121904 0.006025845 -0.000568047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001481486 -0.010564990 -0.006754055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009685173 0.000980190 0.001485667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003518070 -0.000548256 0.005102867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342897 -0.014491590 -0.006692137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587955 -0.012131798 -0.008332450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002863277 0.000226143 0.006885002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004832765 -0.002918039 -0.004783128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006161856 -0.004091410 0.002914333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631596 0.001667837 -0.005862465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003038014 0.001760114 0.005685581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017174 -0.010013818 -0.006264847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003975731 -0.005327384 -0.001544124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003484443 -0.001289391 0.005785873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005949442 0.003614047 -0.000320851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001787255 -0.000368799 -0.006617923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003493904 0.004660561 0.003789363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004884783 0.004031806 -0.002664409</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039525953</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008825509</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575436445402</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575481285881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044840479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575480911675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000374206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575481485240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000573564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575481573482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575481585111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575481585809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575481585849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575481585841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-940.575481586</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.357637209858e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.627610942770e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.032244333145e+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">Keep J ints in memory in canonical form, NReq=602845135.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227712 IEndB=      227712 NGot=   939524096 MDV=   345774554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774554 LenY=   345705469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="262">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.813170 -18.769317 -13.988789 -10.038252 -9.939200 -9.922837 -9.922836 -9.920211 -9.912272 -9.908996 -9.908605 -9.908012 -9.907713 -9.907184 -9.904786 -9.902472 -9.901367 -9.901062 -9.900388 -9.898865 -9.895958 -9.895302 -1.019965 -0.938264 -0.845562 -0.786884 -0.770686 -0.747699 -0.693960 -0.684888 -0.675189 -0.669541 -0.667296 -0.629589 -0.594930 -0.575433 -0.559723 -0.540740 -0.540268 -0.528726 -0.515334 -0.497182 -0.471740 -0.455629 -0.442223 -0.427525 -0.423859 -0.416488 -0.411508 -0.407085 -0.398785 -0.393436 -0.392055 -0.382150 -0.377232 -0.371908 -0.365991 -0.360847 -0.358059 -0.349186 -0.342310 -0.332718 -0.322814 -0.320707 -0.312815 -0.309871 -0.304551 -0.300807 -0.295748 -0.292543 -0.281616 -0.278508 -0.273353 -0.237155 -0.227801 -0.220974 -0.220325 -0.214440 -0.166629 -0.062066 -0.040654 -0.034059 -0.032878 -0.030570 0.033507 0.076912 0.085957 0.088032 0.093858 0.098812 0.101766 0.108665 0.116898 0.118361 0.128137 0.128402 0.132555 0.135635 0.137490 0.144596 0.148736 0.150446 0.152179 0.160459 0.165112 0.165815 0.169274 0.175577 0.177983 0.186013 0.188227 0.198738 0.206660 0.208825 0.216382 0.219310 0.225886 0.228206 0.236016 0.245257 0.246363 0.261023 0.265479 0.268272 0.274125 0.281694 0.282781 0.286563 0.296149 0.297857 0.304542 0.311467 0.320668 0.328254 0.335346 0.339856 0.344716 0.347387 0.352185 0.355299 0.359579 0.365262 0.371491 0.376870 0.381987 0.384975 0.390391 0.397633 0.401516 0.404585 0.411317 0.413422 0.414886 0.422941 0.423349 0.428940 0.435328 0.441792 0.453492 0.454222 0.468684 0.476496 0.486480 0.494408 0.500092 0.505462 0.514990 0.517741 0.529962 0.535396 0.546509 0.562095 0.576981 0.588608 0.601706 0.606302 0.612903 0.616442 0.625669 0.632321 0.636820 0.645876 0.659284 0.671244 0.697995 0.713931 0.720985 0.721893 0.751201 0.754549 0.781585 0.809043 0.810381 0.847861 0.858313 0.876149 0.882634 0.887307 0.891047 0.909954 0.918482 0.922220 0.928137 0.953479 0.964172 0.971094 0.984135 1.003763 1.004066 1.013014 1.022690 1.046011 1.053439 1.058752 1.076817 1.102500 1.113670 1.138736 1.143906 1.158046 1.166590 1.172758 1.181212 1.196918 1.227715 1.230371 1.263292 1.277628 1.291067 1.321236 1.342363 1.363651 1.391135 1.453033 1.490680 1.498083 1.541216 1.601807 1.681257 1.782476 22.315093 22.347804 22.467942 22.533064 22.546468 22.557639 22.561989 22.581373 22.602847 22.627176 22.646633 22.663366 22.677851 22.682570 22.692938 22.712233 22.736150 22.782628 22.783858 31.557237 41.470817 41.570755</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.115707 29.116554 22.048730 15.956401 15.957220 15.954753 15.957118 15.957465 15.957401 15.955227 15.955300 15.955460 15.956130 15.954414 15.954146 15.955949 15.955898 15.956260 15.955002 15.955854 15.956238 15.954491 2.504712 2.854817 1.680139 1.472028 1.487976 1.494330 1.539929 1.451191 1.591251 1.622908 1.621997 1.649295 1.661020 1.394982 1.601027 1.440598 1.503515 1.516535 1.472310 1.454457 0.991597 1.021710 1.221375 1.534355 1.669364 1.304220 1.653063 1.281296 1.398211 1.282712 1.305770 1.355507 1.200814 1.312347 1.212181 1.513522 1.411536 1.309766 1.790086 1.222511 1.324481 1.106340 1.327288 1.170661 1.269446 1.297563 1.444890 1.365424 1.791681 1.963421 1.620065 2.143223 1.154629 1.149957 1.441933 1.195650 1.666527 2.082032 1.393967 1.369343 1.411556 1.675370 1.548607 1.251788 1.188781 1.625244 1.385894 1.227416 1.300180 1.373758 1.562181 1.515412 1.549896 1.254443 1.251560 1.162912 1.201523 1.228254 1.461871 1.225713 1.099386 1.335755 1.461898 1.420758 1.399196 1.546977 1.388046 1.383864 1.512033 1.277194 1.377506 1.373118 1.252445 1.224937 1.359708 1.292307 1.334244 1.296954 1.413397 1.861370 1.295168 1.434078 1.443206 1.399039 1.371327 1.536838 1.422879 1.696958 1.774620 1.578318 1.501819 1.536349 1.644911 1.646449 1.719227 1.428724 1.798749 1.919302 1.704597 1.804993 1.808848 1.643132 1.900707 1.776849 1.565915 1.890626 1.797711 1.748716 1.968581 1.914847 1.984404 1.909777 2.015740 2.008287 2.029083 2.119454 1.834624 2.028438 2.462797 2.026677 2.334309 2.066768 2.390340 2.037649 2.041408 2.081578 2.124554 1.829115 1.918541 2.187910 2.217319 2.141799 2.253780 2.388785 2.516155 2.230926 2.472638 2.407788 3.096559 2.193759 2.004238 1.992220 2.311014 2.739691 2.786230 2.325687 2.520118 2.458521 2.470649 2.560108 2.630177 2.561790 2.647593 2.670666 2.439889 2.966196 2.788535 2.868057 2.809041 2.954385 2.889790 2.903499 2.881046 2.938513 2.843622 2.980377 2.891558 2.981140 2.900357 2.881704 2.939233 3.099401 2.817604 2.893983 2.759101 2.683713 2.674791 2.673739 2.661793 2.714696 2.660940 2.713742 2.892099 2.722013 2.680853 2.697833 3.054374 2.794218 2.736611 2.902906 2.910500 3.170558 2.955468 2.925504 3.175560 4.033191 4.733921 5.275575 57.407035 57.407147 57.399921 57.407168 57.410214 57.406288 57.406308 57.404291 57.411464 57.402402 57.395545 57.393625 57.387029 57.395994 57.394982 57.392622 57.397439 57.381391 57.381926 80.072920 105.852050 105.838321</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.357637209858D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6052.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T06:12:57.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.394036 -0.207749 -0.019721 0.148535 -0.503144 -0.519835 -0.433083 -0.425293 0.472558 0.082952 -0.529311 -0.384589 -0.402035 0.482515 -0.267769 -0.266435 -0.244169 -0.403227 -0.417486 -0.256117 -0.240580 -0.245124 0.233577 0.214174 0.233257 0.222040 0.236503 0.246381 0.218402 0.193823 0.195527 0.216584 0.248180 0.255310 0.230590 0.229679 0.376422 0.254494 0.243611 0.232784 0.230953 0.229155 0.231698</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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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">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  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">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>
                        </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="262">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="262">1.13237 0.85934 0.95402 0.89102 1.21367 1.03914 1.19129 0.45667 0.26110 0.41361 1.13253 0.85914 0.97452 0.85944 1.06965 1.25417 1.05377 0.38886 0.43162 0.21349 1.15941 0.83084 0.83059 0.76082 0.89424 1.13563 0.98026 0.05413 0.32198 0.10849 1.17433 0.81380 0.72107 0.59888 0.86879 0.84051 0.88324 -0.00699 0.00532 -0.03931 1.17428 0.81411 0.72269 0.65709 0.85198 0.89161 0.92062 0.05738 0.17858 0.19888 1.17425 0.81411 0.71890 0.68432 0.88699 0.92216 0.86497 0.10451 0.15341 0.15040 1.17431 0.81415 0.72724 0.66202 0.89922 0.92841 0.81079 0.10186 0.21013 0.08276 1.17432 0.81413 0.72684 0.66590 0.85042 0.87530 0.90712 0.07531 0.15921 0.17555 1.17442 0.81381 0.75187 0.43651 0.85063 0.79663 0.92423 -0.04804 0.11736 -0.24181 1.17471 0.81375 0.80696 0.29416 0.72033 0.83803 0.84988 0.18398 0.12544 0.08438 1.17431 0.81412 0.72950 0.67887 0.80877 0.88938 0.94676 0.04429 0.15931 0.23223 1.17437 0.81401 0.75136 0.55127 0.87484 0.80896 0.93592 0.09848 0.17249 0.17746 1.17437 0.81400 0.75011 0.57466 0.87293 0.81171 0.93293 0.09539 0.17602 0.19893 1.17442 0.81396 0.75677 0.40235 0.87303 0.90157 0.80226 -0.06274 -0.19053 0.07804 1.17441 0.81411 0.75373 0.53966 0.86999 0.80365 0.93189 0.09911 0.18466 0.09075 1.17441 0.81409 0.75333 0.53735 0.86743 0.80407 0.93336 0.10069 0.17869 0.08472 1.17442 0.81415 0.75534 0.53779 0.88182 0.80994 0.91105 0.17348 0.21376 -0.03211 1.17439 0.81406 0.75090 0.55635 0.88082 0.92237 0.80899 0.11294 0.21862 0.20929 1.17438 0.81401 0.75134 0.55920 0.90200 0.90461 0.80622 0.16489 0.06420 0.23962 1.17442 0.81415 0.75525 0.51995 0.89019 0.90491 0.80723 0.15442 -0.01796 0.21947 1.17442 0.81414 0.75475 0.52537 0.87603 0.92696 0.79977 0.01720 0.16275 0.17827 1.17442 0.81417 0.75489 0.53412 0.88853 0.91084 0.80263 0.13001 0.06049 0.17631 0.51124 0.25969 0.51257 0.26269 0.51138 0.26191 0.51159 0.27685 0.51048 0.27576 0.51522 0.25075 0.51639 0.27138 0.51111 0.29593 0.51152 0.29478 0.51253 0.26763 0.51448 0.23180 0.51932 0.22889 0.51610 0.25712 0.51624 0.25884 0.47269 0.15012 0.51636 0.25199 0.51236 0.22332 0.51586 0.25446 0.51639 0.25977 0.51640 0.25982 0.51611 0.25739</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.412230 -0.237189 -0.076403 0.140360 -0.467200 -0.474002 -0.410900 -0.424090 0.424393 0.108371 -0.477546 -0.359156 -0.401053 0.450876 -0.261954 -0.248136 -0.239638 -0.448726 -0.380470 -0.222042 -0.229669 -0.246409 0.229069 0.224745 0.226705 0.211559 0.213753 0.234029 0.212235 0.192960 0.193707 0.219842 0.253719 0.251797 0.226783 0.224919 0.377198 0.231655 0.264320 0.229687 0.223841 0.223785 0.226507</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">-2.38266635e-01 -2.16576058e-01 4.68839919e-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">-0.6056 -0.5505 1.1917</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4456</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.2253 -120.5193 -130.8061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7707 -5.0447 -1.2744</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2916 3.9976 -6.2892 -2.7707 -5.0447 -1.2744</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.2129 -31.8977 16.7036 -4.5887 32.0937 -36.5201 -15.5894 13.5104 -2.4181 2.0704</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9410.1494 -1433.5990 -901.5961 -43.8381 -131.4055 240.4390 7.0619 85.9014 -67.6759 -1668.1282 -1764.2268 -432.1946 21.3006 61.6302 -47.5975</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">-940.5754816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.838E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.282E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7037401,2.9721334,-4.6758735,-2.0599452,-3.7506442,-0.9475173</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2382666 -0.2165761 0.4688399</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.54548555"
                        y3="-2.68140888"
                        z3="0.09256008">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000060974 -0.000058390 0.000049047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000043845 0.000010902 0.000100023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018610 -0.000054410 -0.000002409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000067415 -0.000082352 0.000022808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000034825 0.000030677 -0.000035501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000040392 0.000012988 -0.000014955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000029161 -0.000024466 0.000023832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000083845 0.000010360 -0.000064730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000078852 0.000016046 -0.000015222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000124104 0.000079762 -0.000121837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000045100 0.000010339 0.000003009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000024587 -0.000002671 0.000004430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000093084 -0.000027824 -0.000010257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000086633 0.000040968 -0.000026093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002077 0.000010813 0.000013853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025861 0.000022276 0.000016976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006231 -0.000000009 0.000009447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000040584 -0.000023401 -0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000063871 -0.000051353 0.000014479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010584 -0.000011734 -0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000025128 0.000018951 -0.000008522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005339 0.000000844 0.000001343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010721 -0.000003032 -0.000006451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000021384 0.000018126 0.000007713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011777 -0.000005513 0.000004510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006497 -0.000018500 0.000003210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003441 0.000028590 0.000012051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004287 -0.000006487 -0.000009664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008795 -0.000007080 0.000003654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005461 0.000020295 0.000018387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001125 0.000001245 0.000009855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005273 -0.000010488 -0.000001414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004438 0.000007310 0.000002705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000021812 0.000007840 0.000007062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007521 0.000008413 0.000008515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002288 0.000002121 0.000003607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003972 0.000008877 0.000002861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004190 0.000005786 -0.000005542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000012336 0.000007839 -0.000006342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003563 0.000007794 0.000002358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000370 0.000006097 -0.000008124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006121 -0.000004509 0.000003487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000490 -0.000003038 -0.000006370</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.91299441"
                        y3="-1.84178961"
                        z3="-1.96577633"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.31241472"
                        y3="-0.6683514"
                        z3="0.59510677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.61256567"
                        y3="-0.41613219"
                        z3="0.06224018"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52679992"
                        y3="0.37331365"
                        z3="-0.73421116"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0218024"
                        y3="-0.77901326"
                        z3="1.45198466"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82635903"
                        y3="-0.36100088"
                        z3="-0.7734092"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33278295"
                        y3="-1.50193485"
                        z3="1.33088543"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.91875831"
                        y3="0.42131072"
                        z3="0.15216116"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99973639"
                        y3="-1.68316828"
                        z3="-0.72677354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67037261"
                        y3="-1.2604818"
                        z3="0.59485715"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.55386578"
                        y3="0.84589152"
                        z3="-1.0462576"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50121225"
                        y3="0.78777904"
                        z3="1.39058118"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75887818"
                        y3="-0.27191645"
                        z3="0.18479645"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.73010534"
                        y3="1.62344223"
                        z3="-1.00665766"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6781646"
                        y3="1.57023347"
                        z3="1.43159001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.29739367"
                        y3="1.99353952"
                        z3="0.23498865"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.87002445"
                        y3="-0.70224699"
                        z3="-0.58089978"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.70176488"
                        y3="1.08044827"
                        z3="0.60753103"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.9116538"
                        y3="0.1955608"
                        z3="-0.91107991"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.73760566"
                        y3="1.98081473"
                        z3="0.2754554"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.84908443"
                        y3="1.54133079"
                        z3="-0.48279348"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.39814424"
                        y3="1.35405901"
                        z3="-0.24013823"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.86763344"
                        y3="0.55122023"
                        z3="-1.76827768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.72542361"
                        y3="-1.41049816"
                        z3="2.02084743"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.85697912"
                        y3="0.16132665"
                        z3="2.01105913"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.72675384"
                        y3="-1.29392616"
                        z3="-1.38561239"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5739036"
                        y3="0.27897352"
                        z3="-1.2744681"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.73064442"
                        y3="-1.69898196"
                        z3="2.34418001"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.18328406"
                        y3="-2.49898401"
                        z3="0.83834648"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.73332203"
                        y3="-2.16726961"
                        z3="-0.06075113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.87189115"
                        y3="-1.60752283"
                        z3="1.62910962"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.13502098"
                        y3="0.554156"
                        z3="-2.01652579"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.04668077"
                        y3="0.46605"
                        z3="2.33170641"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.20439016"
                        y3="1.93787825"
                        z3="-1.94313198"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1112092"
                        y3="1.84558941"
                        z3="2.40002807"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.84493752"
                        y3="-3.43778833"
                        z3="-0.48201306"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.91969237"
                        y3="-1.74402142"
                        z3="-0.92308248"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.83018516"
                        y3="1.40888948"
                        z3="1.18478442"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.2102893"
                        y3="2.59859726"
                        z3="0.268247"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.76464398"
                        y3="-0.15240133"
                        z3="-1.50499725"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.68051856"
                        y3="3.02422347"
                        z3="0.6070192"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.65321272"
                        y3="2.2401104"
                        z3="-0.7401092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s1s2s4;s3;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s1;s18;s19;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096576</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H21NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.54549"
                        y3="-2.68141"
                        z3="0.09256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.91299"
                        y3="-1.84179"
                        z3="-1.96578"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.31242"
                        y3="-0.66835"
                        z3="0.59511"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.61257"
                        y3="-0.41613"
                        z3="0.06224"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5268"
                        y3="0.37331"
                        z3="-0.73421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0218"
                        y3="-0.77901"
                        z3="1.45199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82636"
                        y3="-0.3610"
                        z3="-0.77341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33278"
                        y3="-1.50194"
                        z3="1.33089"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.91876"
                        y3="0.42131"
                        z3="0.15216"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.99974"
                        y3="-1.68317"
                        z3="-0.72677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67037"
                        y3="-1.26048"
                        z3="0.59486"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.55387"
                        y3="0.84589"
                        z3="-1.04626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50121"
                        y3="0.78778"
                        z3="1.39058"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75888"
                        y3="-0.27192"
                        z3="0.1848"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.73011"
                        y3="1.62344"
                        z3="-1.00666"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.67816"
                        y3="1.57023"
                        z3="1.43159"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.29739"
                        y3="1.99354"
                        z3="0.23499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.87002"
                        y3="-0.70225"
                        z3="-0.5809"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.70177"
                        y3="1.08045"
                        z3="0.60753"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.91165"
                        y3="0.19556"
                        z3="-0.91108"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.73761"
                        y3="1.98082"
                        z3="0.27546"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.84908"
                        y3="1.54133"
                        z3="-0.48279"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.39814"
                        y3="1.35406"
                        z3="-0.24014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.86763"
                        y3="0.55122"
                        z3="-1.76828"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.72542"
                        y3="-1.4105"
                        z3="2.02085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.85698"
                        y3="0.16133"
                        z3="2.01106"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.72675"
                        y3="-1.29393"
                        z3="-1.38561"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5739"
                        y3="0.27897"
                        z3="-1.27447"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.73064"
                        y3="-1.69898"
                        z3="2.34418"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.18328"
                        y3="-2.49898"
                        z3="0.83835"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.73332"
                        y3="-2.16727"
                        z3="-0.06075"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.87189"
                        y3="-1.60752"
                        z3="1.62911"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.13502"
                        y3="0.55416"
                        z3="-2.01653"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.04668"
                        y3="0.46605"
                        z3="2.33171"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.20439"
                        y3="1.93788"
                        z3="-1.94313"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.11121"
                        y3="1.84559"
                        z3="2.40003"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.84494"
                        y3="-3.43779"
                        z3="-0.48201"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.91969"
                        y3="-1.74402"
                        z3="-0.92308"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.83019"
                        y3="1.40889"
                        z3="1.18478"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.21029"
                        y3="2.5986"
                        z3="0.26825"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.76464"
                        y3="-0.1524"
                        z3="-1.5050"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.68052"
                        y3="3.02422"
                        z3="0.60702"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.65321"
                        y3="2.24011"
                        z3="-0.74011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s1s2s4;s3;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s1;s18;s19;s17;s20;s21;s22;/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-30990.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=000096576-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000096576</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 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 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="43">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000248 0.000059 0.099436 0.024339</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.243920e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1719.0273990199</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="O"
                                 id="a1"
                                 x3="-2.545486"
                                 y3="-2.681409"
                                 z3="0.09256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.912994"
                                 y3="-1.84179"
                                 z3="-1.965776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.312415"
                                 y3="-0.668351"
                                 z3="0.595107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.612566"
                                 y3="-0.416132"
                                 z3="0.06224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5268"
                                 y3="0.373314"
                                 z3="-0.734211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.021802"
                                 y3="-0.779013"
                                 z3="1.451985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.826359"
                                 y3="-0.361001"
                                 z3="-0.773409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.332783"
                                 y3="-1.501935"
                                 z3="1.330885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.918758"
                                 y3="0.421311"
                                 z3="0.152161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.999736"
                                 y3="-1.683168"
                                 z3="-0.726774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.670373"
                                 y3="-1.260482"
                                 z3="0.594857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.553866"
                                 y3="0.845892"
                                 z3="-1.046258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.501212"
                                 y3="0.787779"
                                 z3="1.390581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.758878"
                                 y3="-0.271916"
                                 z3="0.184796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.730105"
                                 y3="1.623442"
                                 z3="-1.006658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.678165"
                                 y3="1.570233"
                                 z3="1.43159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.297394"
                                 y3="1.99354"
                                 z3="0.234989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.870024"
                                 y3="-0.702247"
                                 z3="-0.5809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.701765"
                                 y3="1.080448"
                                 z3="0.607531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.911654"
                                 y3="0.195561"
                                 z3="-0.91108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.737606"
                                 y3="1.980815"
                                 z3="0.275455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.849084"
                                 y3="1.541331"
                                 z3="-0.482793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.398144"
                                 y3="1.354059"
                                 z3="-0.240138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.867633"
                                 y3="0.55122"
                                 z3="-1.768278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.725424"
                                 y3="-1.410498"
                                 z3="2.020847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.856979"
                                 y3="0.161327"
                                 z3="2.011059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.726754"
                                 y3="-1.293926"
                                 z3="-1.385612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.573904"
                                 y3="0.278974"
                                 z3="-1.274468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.730644"
                                 y3="-1.698982"
                                 z3="2.34418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.183284"
                                 y3="-2.498984"
                                 z3="0.838346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.733322"
                                 y3="-2.16727"
                                 z3="-0.060751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.871891"
                                 y3="-1.607523"
                                 z3="1.62911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.135021"
                                 y3="0.554156"
                                 z3="-2.016526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.046681"
                                 y3="0.46605"
                                 z3="2.331706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.20439"
                                 y3="1.937878"
                                 z3="-1.943132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.111209"
                                 y3="1.845589"
                                 z3="2.400028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.844938"
                                 y3="-3.437788"
                                 z3="-0.482013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.919692"
                                 y3="-1.744021"
                                 z3="-0.923082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.830185"
                                 y3="1.408889"
                                 z3="1.184784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.210289"
                                 y3="2.598597"
                                 z3="0.268247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.764644"
                                 y3="-0.152401"
                                 z3="-1.504997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.680519"
                                 y3="3.024223"
                                 z3="0.607019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.653213"
                                 y3="2.24011"
                                 z3="-0.740109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s1s2s4;s3;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s1;s18;s19;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.311223 0.000000 4.380452 4.282329 0.000000 2.450049 2.497120 2.983802 0.000000 3.753662 2.888766 2.496971 1.560912 0.000000 2.790835 3.688470 2.488987 1.553086 2.520384 0.000000 4.183723 3.334446 1.484436 2.578702 1.540063 2.922809 0.000000 3.347990 4.003372 1.481860 2.563749 2.918915 1.540189 2.444054 0.000000 3.125661 3.258657 4.391627 1.554199 2.551357 2.593986 3.936317 3.957371 0.000000 1.402012 1.252123 3.707771 1.542019 2.529568 2.553594 3.120435 3.115678 2.458853 0.000000 5.429228 5.282236 1.481442 4.397746 3.828528 3.820816 2.466091 2.462593 5.853443 4.871888 0.000000 3.841300 3.280489 5.354223 2.567123 3.079583 3.910612 4.551638 5.125343 1.421211 2.985554 6.772830 0.000000 3.825381 4.549967 5.091571 2.604011 3.678811 2.933612 4.972969 4.466080 1.416769 3.583741 6.551108 2.438100 0.000000 6.749753 6.265748 2.512110 5.374777 4.430342 4.971702 3.086383 3.816359 6.713602 5.998685 1.526518 7.499414 7.435441 0.000000 4.951018 4.567697 6.658079 3.875752 4.393725 5.056503 5.904804 6.392568 2.463526 4.297315 8.102404 1.410564 2.820508 8.779224 0.000000 4.941435 5.552492 6.449652 3.901110 4.832923 4.346074 6.236303 5.878602 2.460177 4.734674 7.919222 2.815750 1.413907 8.725348 2.439382 0.000000 5.426641 5.568419 7.134769 4.406168 5.130599 5.239162 6.637852 6.717010 2.852486 5.031671 8.614144 2.449200 2.452656 9.335463 1.414382 1.412263 0.000000 7.704571 7.016108 3.747095 6.520695 5.505093 6.233148 4.062602 4.988084 7.903473 6.940972 2.555875 8.577600 8.728374 1.416376 9.886990 10.019092 10.550324 0.000000 7.310602 6.832781 2.960987 5.547901 4.492335 5.146143 3.500390 4.306040 6.668819 6.474956 2.558102 7.445416 7.251324 1.418046 8.602144 8.434583 9.053032 2.440328 0.000000 8.989297 8.154036 4.916090 7.611531 6.443335 7.389633 5.117513 6.247536 8.897057 8.133491 3.859250 9.488797 9.708265 2.460472 10.737552 10.932616 11.410038 1.414239 2.823617 0.000000 8.649463 7.991615 4.341911 6.790839 5.596200 6.493971 4.677828 5.713663 7.814548 7.734404 3.857652 8.472513 8.399105 2.457829 9.560810 9.495366 10.035090 2.819521 1.412056 2.444051 0.000000 9.414423 8.596197 5.160032 7.733366 6.486861 7.505760 5.378763 6.555949 8.861866 8.488869 4.372149 9.445454 9.565846 2.846489 10.592470 10.699938 11.178715 2.449862 2.451978 1.413662 1.415440 0.000000 4.583314 3.935232 2.777371 2.167909 1.105677 2.793246 2.173756 3.340519 2.716139 3.467947 4.116897 3.296459 3.550908 4.483882 4.407494 4.599998 4.963601 5.665519 4.195552 6.450258 5.199480 6.254743 0.000000 4.089963 2.618832 3.438830 2.200339 1.103228 3.487604 2.165992 3.906566 2.812841 2.712725 4.624301 2.797140 4.119477 5.088876 4.080247 5.079143 5.071109 5.991807 5.177253 6.842515 6.135087 6.909926 1.788905 0.000000 2.450716 4.014269 3.436856 2.199464 3.494142 1.103386 3.926946 2.172700 2.876032 2.774710 4.623741 4.223935 2.895355 5.894491 5.234375 4.236822 5.247450 7.125352 6.136502 8.336701 7.504542 8.506155 3.810053 4.352196 0.000000 3.822675 4.576337 2.720212 2.168471 2.773169 1.106332 3.295408 2.155136 2.788194 3.493392 4.058249 4.133886 2.787365 4.982878 5.123036 4.113668 5.121398 6.345280 4.857656 7.372548 6.133697 7.286631 2.588634 3.799410 1.795808 0.000000 3.849371 2.757719 2.158145 2.887770 2.185271 3.372616 1.120296 2.752787 4.312371 2.831841 2.775073 4.797675 5.469592 3.564332 6.199351 6.734477 7.051535 4.261963 4.296622 5.415435 5.437831 5.923853 3.096664 2.468414 4.198896 4.020366 0.000000 5.253761 4.139324 2.112134 3.524706 2.171114 3.910316 1.104288 3.391148 4.715882 4.113499 2.658297 5.164059 5.754839 2.684594 6.451345 6.933864 7.241059 3.508310 2.951622 4.353744 3.912484 4.527412 2.472776 2.505807 4.959736 4.088731 1.789981 0.000000 4.094873 5.058155 2.111851 3.513344 3.918171 2.171042 3.393923 1.106295 4.755915 4.109256 2.648577 6.027311 5.000194 3.983674 7.217091 6.385593 7.377035 5.165660 4.423657 6.405379 5.820333 6.685045 4.156191 4.952798 2.494000 2.468252 3.751724 4.209277 0.000000 2.834724 3.562216 2.164560 2.857567 3.350709 2.187941 2.753592 1.122075 4.315280 2.807264 2.789047 5.357818 4.968228 4.262843 6.673817 6.367429 7.112288 5.216134 5.024472 6.567746 6.413057 7.083138 4.043158 4.147609 2.495251 3.087824 2.587183 3.756975 1.790850 0.000000 5.306002 5.032227 2.166999 4.687041 4.187662 4.279788 2.721580 2.853403 6.220297 4.804142 1.120736 7.041243 7.050397 2.168969 8.424190 8.433632 9.049431 2.642412 3.454295 4.050657 4.619177 4.862079 4.715720 4.824180 4.978571 4.754474 2.558183 2.966727 3.164444 2.724170 0.000000 5.732555 5.989425 2.093603 4.897433 4.589129 3.984802 3.392656 2.558741 6.311035 5.411900 1.109381 7.380189 6.812548 2.157924 8.670453 8.193930 9.035953 3.113873 2.992909 4.352452 4.264908 4.820694 4.791470 5.494220 4.618180 4.144778 3.713288 3.697892 2.259343 2.940853 1.785539 0.000000 3.907003 2.690071 5.300456 2.753288 2.912019 4.274763 4.251515 5.240070 2.183488 2.820984 6.619277 1.096340 3.434684 7.283822 2.169677 3.911932 3.437587 8.229235 7.341955 9.121016 8.322667 9.167388 3.359449 2.280939 4.706082 4.643838 4.327443 4.774971 6.247860 5.336957 6.757859 7.351633 0.000000 3.895057 5.007966 4.827459 2.825846 3.969666 2.534606 5.032513 4.036754 2.183754 3.881949 6.219507 3.436882 1.093537 7.174221 3.913840 2.165911 3.434408 8.516009 6.992266 9.531033 8.192546 9.392139 3.797063 4.643853 2.315985 2.233935 5.581647 5.864239 4.353815 4.631871 6.787242 6.310534 4.350022 0.000000 5.705403 5.011955 7.463500 4.739629 5.078307 6.033437 6.559194 7.294641 3.451716 4.986112 8.870332 2.172797 3.916272 9.473724 1.095810 3.435233 2.180816 10.503321 9.303798 11.298993 10.186621 11.156573 5.132352 4.556408 6.247236 6.139360 6.777452 7.010303 8.175110 7.513281 9.132517 9.516149 2.490454 5.009613 0.000000 5.692192 6.548709 7.130258 4.777147 5.745246 4.950815 7.084805 6.479663 3.447944 5.648919 8.570842 3.911726 2.174864 9.384536 3.435127 1.096002 2.178061 10.723918 9.025907 11.627104 10.076272 11.337162 5.424487 6.087537 4.712687 4.592005 7.633442 7.787614 6.833326 7.024658 9.148505 8.732021 5.007901 2.483963 4.345140 0.000000 0.995949 2.370081 5.110142 3.308377 4.467870 3.759423 4.798953 4.139086 3.911556 1.962897 6.026522 4.378455 4.668267 7.353759 5.426339 5.665940 6.002329 8.186184 8.028754 9.490165 9.350401 10.018864 5.385824 4.634263 3.409916 4.808432 4.262584 5.828248 4.878073 3.434360 5.736607 6.363084 4.286548 4.816396 6.049766 6.430880 0.000000 7.592042 6.912479 4.058868 6.738289 5.846628 6.470976 4.323254 5.116513 8.202811 6.922480 2.756335 8.861377 9.092561 2.177608 10.220830 10.423417 10.940719 1.097656 3.435658 2.178557 3.917148 3.442552 6.192244 6.282963 7.275680 6.753478 4.242316 3.925593 5.312735 5.109419 2.388089 3.275027 8.447227 8.884884 10.820994 11.160078 7.959451 0.000000 6.842611 6.556729 2.639369 4.932428 4.003037 4.438031 3.313963 3.838132 5.923847 6.045081 2.738448 6.786061 6.365117 2.165076 7.874417 7.514138 8.203747 3.425708 1.095786 3.919217 2.189117 3.451392 3.529237 4.809369 5.422317 3.979236 4.282122 2.983768 3.925702 4.732608 3.788094 3.049247 6.823682 6.061512 8.638176 8.045698 7.646928 4.330125 0.000000 6.429628 6.570741 8.207976 5.501826 6.185374 6.303164 7.704459 7.794572 3.948193 6.087063 9.688412 3.443324 3.446418 10.374541 2.183404 2.181354 1.095709 11.592668 10.033380 12.413980 10.965314 12.128906 5.965598 6.073151 6.265657 6.134787 8.124626 8.267665 8.423493 8.196836 10.139522 10.100960 4.342488 4.337515 2.517654 2.513859 6.951721 12.006418 9.164367 0.000000 9.778885 8.852556 5.865445 8.526631 7.350894 8.352552 5.986816 7.157675 9.840914 8.931027 4.732894 10.376834 10.707759 3.450263 11.641787 11.938546 12.374384 2.178502 3.919684 1.096087 3.439404 2.179881 7.427976 7.669162 9.278774 8.399417 6.146011 5.213733 7.322379 7.369668 4.732558 5.205145 9.938021 10.552956 12.158084 12.660058 10.207073 2.505140 5.015228 13.381378 0.000000 9.221391 8.589049 4.997936 7.192756 5.995197 6.906159 5.312238 6.317665 8.045561 8.280359 4.732814 8.676609 8.518003 3.448511 9.650181 9.506785 10.037901 3.915819 2.176286 3.438262 1.096309 2.179955 5.412942 6.522252 7.918445 6.389944 6.184598 4.552740 6.397492 7.126321 5.584720 5.076305 8.606212 8.320361 10.266199 10.024071 9.978781 5.013438 2.523262 10.904385 4.346853 0.000000 10.465694 9.567867 6.226240 8.719088 7.418730 8.533829 6.381153 7.631497 9.784008 9.500832 5.468025 10.306407 10.476710 3.942448 11.403125 11.557039 11.992857 3.444209 3.445576 2.181587 2.183610 1.095959 7.124373 7.776413 9.547323 8.263973 6.930296 5.470921 7.752813 8.173770 5.937345 5.892018 10.014050 10.328179 11.922305 12.182682 11.068876 4.348778 4.360239 12.907942 2.514275 2.514182 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H21NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.489254"
                                 y3="2.644054"
                                 z3="0.29675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.817684"
                                 y3="2.009825"
                                 z3="-1.821859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.33232"
                                 y3="0.537182"
                                 z3="0.677569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.58187"
                                 y3="0.380981"
                                 z3="0.056136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.486594"
                                 y3="-0.338146"
                                 z3="-0.792199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.020179"
                                 y3="0.59221"
                                 z3="1.488604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.875432"
                                 y3="0.377581"
                                 z3="-0.72576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.345088"
                                 y3="1.304928"
                                 z3="1.472459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.89933"
                                 y3="-0.443144"
                                 z3="0.030661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.935652"
                                 y3="1.727027"
                                 z3="-0.607807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.69659"
                                 y3="1.107445"
                                 z3="0.768326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.510602"
                                 y3="-0.734623"
                                 z3="-1.218829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.515203"
                                 y3="-0.92578"
                                 z3="1.211761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.783143"
                                 y3="0.150853"
                                 z3="0.28398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.696274"
                                 y3="-1.495841"
                                 z3="-1.285311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.701679"
                                 y3="-1.69201"
                                 z3="1.146164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.297105"
                                 y3="-1.982626"
                                 z3="-0.101031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.917022"
                                 y3="0.641557"
                                 z3="-0.408586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.700524"
                                 y3="-1.23662"
                                 z3="0.564954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.955858"
                                 y3="-0.232247"
                                 z3="-0.805271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.733588"
                                 y3="-2.112696"
                                 z3="0.165992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.867727"
                                 y3="-1.613651"
                                 z3="-0.518224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.380949"
                                 y3="-1.365803"
                                 z3="-0.398139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.804774"
                                 y3="-0.405064"
                                 z3="-1.846427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.729844"
                                 y3="1.172119"
                                 z3="2.103048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.879462"
                                 y3="-0.402377"
                                 z3="1.952248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.801088"
                                 y3="1.369303"
                                 z3="-1.241534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.627297"
                                 y3="-0.218287"
                                 z3="-1.272653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.720989"
                                 y3="1.392214"
                                 z3="2.509265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.218758"
                                 y3="2.348934"
                                 z3="1.081122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.785475"
                                 y3="2.075345"
                                 z3="0.210367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.877435"
                                 y3="1.344507"
                                 z3="1.836887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.065508"
                                 y3="-0.351378"
                                 z3="-2.14456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.07951"
                                 y3="-0.707904"
                                 z3="2.190805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.151741"
                                 y3="-1.706663"
                                 z3="-2.259427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.160735"
                                 y3="-2.058579"
                                 z3="2.071429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.76629"
                                 y3="3.459092"
                                 z3="-0.204127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.98673"
                                 y3="1.711983"
                                 z3="-0.641347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.811771"
                                 y3="-1.610086"
                                 z3="1.085903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.217399"
                                 y3="-2.575257"
                                 z3="-0.150281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.826647"
                                 y3="0.162591"
                                 z3="-1.341215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.656698"
                                 y3="-3.183564"
                                 z3="0.38786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.669691"
                                 y3="-2.293623"
                                 z3="-0.827448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,17,20,21,15,16,18,19,12,13,5,6,7,8,11,14,9,10,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:43OO1NCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s4;s1s2s4;s3;s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s13;s15;s16;s1;s18;s19;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6007319 0.1285761 0.1198393</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= 15225 NPrTT= 77553 LenC2= 13067 LenP2D= 41408.</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= 262 RedAO= T EigKep= 8.54D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 249 249 250 251 251 MxSgAt= 43 MxSgA2= 43.</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">-940.198621498954</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.230084188916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031462689963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.436005199634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205921010718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-939.584574586757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.851430612877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.493548689462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.908974102705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.574241555811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080692866349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575413113724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001171557913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575582178802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169065078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575602983451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020804649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575485848066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000117135385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575484409036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001439030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575486630670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002221634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575486605064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575486726026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575486729430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575486729467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-940.575486729523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-940.575486730</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">9.357636714348e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.627610924535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.032244367351e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845571.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228148 IEndB=      228148 NGot=   939524096 MDV=   345774118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774118 LenY=   345705033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523400 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=602630126.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.38D+02 7.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.05D+02 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.23D-01 4.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.07D-04 7.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.08D-08 1.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.66D-12 7.77D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 9.41D-16 1.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 611 with 132 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 208.35 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">259.419 -17.575 191.723 19.116 -3.870 173.893</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">386.511 -39.556 358.596 52.458 -19.359 364.903</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">PT4490.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T06:32:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.81317 -18.76932 -13.98877 -10.03826 -9.93921 -9.92284 -9.92284 -9.92021 -9.91226 -9.90899 -9.90861 -9.90802 -9.90772 -9.90719 -9.90479 -9.90247 -9.90136 -9.90106 -9.90038 -9.89887 -9.89596 -9.89530 -1.01997 -0.93826 -0.84556 -0.78689 -0.77069 -0.74770 -0.69396 -0.68489 -0.67519 -0.66954 -0.66729 -0.62959 -0.59493 -0.57543 -0.55972 -0.54074 -0.54027 -0.52873 -0.51533 -0.49718 -0.47174 -0.45563 -0.44222 -0.42753 -0.42387 -0.41648 -0.41151 -0.40708 -0.39878 -0.39344 -0.39206 -0.38215 -0.37723 -0.37191 -0.36599 -0.36085 -0.35806 -0.34918 -0.34231 -0.33272 -0.32282 -0.32071 -0.31282 -0.30987 -0.30455 -0.30081 -0.29575 -0.29254 -0.28162 -0.27851 -0.27335 -0.23715 -0.22780 -0.22097 -0.22033 -0.21444 -0.16662</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.06207 -0.04065 -0.03405 -0.03287 -0.03057 0.03351 0.07691 0.08596 0.08803 0.09386 0.09882 0.10177 0.10867 0.11690 0.11837 0.12815 0.12840 0.13255 0.13564 0.13748 0.14460 0.14874 0.15045 0.15218 0.16046 0.16512 0.16582 0.16928 0.17558 0.17798 0.18601 0.18823 0.19874 0.20667 0.20882 0.21639 0.21932 0.22589 0.22820 0.23602 0.24528 0.24636 0.26101 0.26548 0.26827 0.27412 0.28169 0.28279 0.28656 0.29617 0.29786 0.30454 0.31148 0.32068 0.32826 0.33535 0.33986 0.34470 0.34740 0.35218 0.35530 0.35958 0.36527 0.37149 0.37686 0.38199 0.38498 0.39037 0.39762 0.40151 0.40461 0.41132 0.41339 0.41489 0.42295 0.42336 0.42894 0.43533 0.44179 0.45348 0.45422 0.46869 0.47650 0.48647 0.49441 0.50009 0.50546 0.51497 0.51772 0.52997 0.53539 0.54649 0.56208 0.57698 0.58860 0.60167 0.60630 0.61292 0.61644 0.62564 0.63230 0.63681 0.64586 0.65932 0.67117 0.69800 0.71393 0.72098 0.72192 0.75119 0.75454 0.78158 0.80903 0.81040 0.84787 0.85832 0.87614 0.88265 0.88730 0.89106 0.90995 0.91848 0.92222 0.92814 0.95346 0.96418 0.97110 0.98414 1.00375 1.00406 1.01302 1.02269 1.04600 1.05344 1.05877 1.07681 1.10250 1.11369 1.13873 1.14391 1.15804 1.16661 1.17276 1.18122 1.19693 1.22771 1.23037 1.26330 1.27763 1.29103 1.32124 1.34238 1.36365 1.39114 1.45302 1.49068 1.49808 1.54122 1.60182 1.68126 1.78248 22.31509 22.34781 22.46793 22.53307 22.54647 22.55763 22.56199 22.58137 22.60285 22.62718 22.64663 22.66336 22.67785 22.68257 22.69294 22.71223 22.73614 22.78263 22.78385 31.55726 41.47082 41.57075</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.412158 -0.237150 -0.076429 0.140516 -0.467478 -0.474196 -0.410519 -0.423958 0.424491 0.108166 -0.477541 -0.359162 -0.401063 0.450879 -0.261968 -0.248164 -0.239613 -0.448812 -0.380433 -0.222038 -0.229647 -0.246411 0.229101 0.224759 0.226741 0.211562 0.213647 0.234003 0.212228 0.192943 0.193690 0.219843 0.253721 0.251774 0.226776 0.224928 0.377198 0.231683 0.264304 0.229672 0.223832 0.223784 0.226500</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N 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="22">-0.034961 -0.237150 -0.076429 0.140516 -0.013618 -0.035893 0.037131 -0.018787 0.424491 0.108166 -0.064008 -0.105441 -0.149289 0.450879 -0.035192 -0.023236 -0.009941 -0.217129 -0.116129 0.001794 -0.005863 -0.019910</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">2.46892802e-01 1.70833105e-01 4.83038030e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.59419436e+02 -1.75750552e+01 1.91722980e+02 1.91156603e+01 -3.87015783e+00 1.73892611e+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">-12.1172 -2.2793 -0.0006 -0.0005 0.0003 3.0207 24.9756 28.3505 36.2369</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">24.9429 28.3171 36.2025 47.9962 61.7129 83.8816 95.1496 124.3639 171.0638 189.7498 200.9572 234.5319 249.1667 286.2488 313.6509 324.7940 341.6059 357.0517 386.5645 403.0218 405.5587 444.6684 462.0108 495.2854 507.8357 527.6215 560.7683 588.9940 602.7533 616.6985 617.2784 640.1063 680.7231 703.8351 704.8599 708.6910 738.2716 765.9857 779.7083 808.3480 818.1567 853.4260 859.6737 869.7883 911.4128 913.8023 932.2829 945.9001 978.3032 982.3167 989.7712 990.5786 994.5716 996.0641 996.7625 1007.6310 1021.9845 1026.5674 1031.9871 1038.7464 1063.2351 1076.9853 1085.7072 1116.7986 1136.5401 1142.5904 1167.4103 1169.6005 1174.6604 1180.0813 1185.5916 1191.1032 1200.6928 1211.2634 1229.1717 1255.9788 1274.1105 1291.4864 1309.9679 1314.0833 1321.8140 1328.8393 1339.3528 1351.3096 1362.0814 1378.7931 1381.1956 1396.5876 1434.0234 1440.2420 1443.2973 1456.1188 1458.8833 1474.3092 1481.1469 1483.3109 1483.8572 1590.0298 1594.2129 1608.9263 1614.7818 1637.2334 2833.0147 2844.0055 2860.5322 2983.2594 3003.2373 3012.9286 3024.3415 3044.5457 3079.2795 3083.0179 3111.5458 3121.9076 3123.1948 3130.8134 3134.9787 3143.7886 3146.4083 3158.2795 3160.7660 3170.4817 3507.8718</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.6411 4.1340 4.1573 4.5932 9.6647 4.9050 4.6702 4.7844 3.2484 3.6909 5.1199 4.8469 3.9537 2.6658 2.2321 2.7085 3.8680 4.1783 2.0438 2.8287 2.8475 3.0615 3.2179 3.3564 3.5592 3.6542 2.8499 2.1289 3.0358 6.2818 5.8575 2.2536 4.1865 2.3244 2.1800 2.6566 1.6359 2.1391 2.5737 3.8434 1.5749 1.2542 1.2497 2.7650 1.7546 1.6628 2.0226 1.9589 1.3989 1.3856 5.2696 5.0725 1.9381 1.7363 1.3988 1.7280 1.9205 2.0730 2.2700 2.5452 2.2640 1.6023 1.6893 2.3414 3.3031 2.3695 1.9555 1.0793 1.0686 1.1142 1.3700 2.4529 1.1562 2.5053 1.3904 1.4039 1.4808 1.5078 1.7012 1.3741 1.3659 1.3967 1.3436 1.4858 1.4509 5.1039 3.7269 1.8411 2.1471 2.0910 1.1145 1.1004 1.1197 1.0989 1.3658 1.5857 2.0549 5.9453 6.1725 5.9731 6.1397 8.6973 1.0709 1.0716 1.0699 1.0863 1.0637 1.0623 1.0846 1.0877 1.1010 1.1016 1.0869 1.0862 1.0847 1.0881 1.0915 1.0936 1.0954 1.0967 1.1014 1.0975 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0017 0.0020 0.0032 0.0062 0.0217 0.0203 0.0249 0.0436 0.0560 0.0783 0.1218 0.1571 0.1446 0.1287 0.1294 0.1683 0.2659 0.3138 0.1799 0.2707 0.2759 0.3567 0.4047 0.4851 0.5408 0.5994 0.5280 0.4351 0.6498 1.4076 1.3150 0.5440 1.1430 0.6784 0.6381 0.7861 0.5253 0.7395 0.9219 1.4796 0.6211 0.5382 0.5442 1.2325 0.8587 0.8181 1.0358 1.0327 0.7888 0.7877 3.0416 2.9326 1.1295 1.0150 0.8188 1.0337 1.1818 1.2871 1.4244 1.6180 1.5079 1.0950 1.1732 1.7205 2.5139 1.8226 1.5702 0.8699 0.8687 0.9142 1.1346 2.0504 0.9820 2.1656 1.2377 1.3048 1.4164 1.4817 1.7200 1.3980 1.4061 1.4531 1.4201 1.5986 1.5860 5.7167 4.1890 2.1157 2.6015 2.5555 1.3678 1.3747 1.4041 1.4073 1.7653 2.0556 2.6657 8.8559 9.2429 9.1101 9.4325 13.7358 5.0642 5.1066 5.1583 5.6962 5.6526 5.6816 5.8447 5.9400 6.1510 6.1691 6.2000 6.2372 6.2336 6.2841 6.3204 6.3680 6.3892 6.4450 6.4829 6.5001 7.7133</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.0337 0.1830 0.0683 0.1694 1.4322 0.3686 0.4087 0.1864 1.0769 2.1512 0.3097 0.1153 3.6428 0.3701 2.3412 7.2688 2.4697 0.2820 2.4369 0.0790 0.2202 1.9978 9.8472 2.8187 11.9134 16.4740 20.2648 57.9448 24.1632 0.6017 3.1037 66.0241 9.1947 53.2826 30.5186 23.8953 56.8340 48.1482 10.2031 2.8773 0.1149 0.1106 0.2815 4.6617 6.2782 0.3792 7.8278 0.6726 0.2497 1.3449 1.2457 1.0841 45.0069 13.5330 5.2892 53.1308 34.5218 3.1526 15.0875 165.1887 16.1762 13.2928 5.8151 32.6595 17.9849 11.0900 4.3053 0.2530 0.4841 2.0955 1.5279 2.9624 2.9195 2.4135 4.9863 0.2863 18.3912 20.4581 6.5351 20.3099 0.2233 2.0084 23.6869 2.9002 5.7333 0.3185 5.2391 1.8030 13.0683 11.4992 5.1477 15.9624 10.9977 4.7284 9.3889 21.7875 18.6214 2.2141 0.9443 19.5034 7.2967 160.7737 43.1747 79.1191 125.5144 20.5141 14.5422 20.0483 49.4396 25.6954 14.9472 17.7807 8.6777 0.1968 1.5353 4.3032 19.9566 22.8509 33.2017 35.7392 28.1403 12.0250 26.5710</array>
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                        z3="-1.943132"/>
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                        x3="6.653213"
                        y3="2.24011"
                        z3="-0.740109"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21NO2/c21-18(22)19(17-9-5-2-6-10-17)11-13-20(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
