<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000054555</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-0.7893"
                        y3="0.4678"
                        z3="0.2964"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4771"
                        y3="-1.5926"
                        z3="1.0590"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.9915"
                        y3="-2.3466"
                        z3="0.2525"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1332"
                        y3="-0.9521"
                        z3="-0.2071"/>
                  <atom elementType="C" id="a5" x3="0.5465" y3="0.1807" z3="0.6725"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5639"
                        y3="-0.5251"
                        z3="-0.4737"/>
                  <atom elementType="C" id="a7" x3="1.4548" y3="1.3387" z3="0.3422"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6356"
                        y3="0.9158"
                        z3="-0.2834"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7771"
                        y3="-3.2251"
                        z3="-0.6398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2757"
                        y3="-2.8705"
                        z3="-0.7334"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5520"
                        y3="-1.3926"
                        z3="-0.7203"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3368"
                        y3="-2.5671"
                        z3="1.6551"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2565"
                        y3="2.6770"
                        z3="0.6515"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6312"
                        y3="1.8206"
                        z3="-0.6191"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2516"
                        y3="3.5953"
                        z3="0.3108"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.4305"
                        y3="3.1701"
                        z3="-0.3197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.7074"
                        y3="-0.5084"
                        z3="0.5461"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.0614"
                        y3="-0.0865"
                        z3="0.1067"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.9559"
                        y3="-1.0492"
                        z3="-0.3145"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.3836"
                        y3="1.2549"
                        z3="0.1336"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.2280"
                        y3="-0.6530"
                        z3="-0.7272"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.6559"
                        y3="1.6510"
                        z3="-0.2790"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.5780"
                        y3="0.6970"
                        z3="-0.7093"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6125"
                        y3="-0.9048"
                        z3="-1.1781"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.6151"
                        y3="0.0038"
                        z3="1.7514"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3389"
                        y3="-3.1686"
                        z3="-1.6457"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.6642"
                        y3="-4.2744"
                        z3="-0.3394"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.6897"
                        y3="-3.3071"
                        z3="-1.6494"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.8108"
                        y3="-3.3231"
                        z3="0.1103"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.5764"
                        y3="-1.0616"
                        z3="-0.8566"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6442"
                        y3="-2.0622"
                        z3="2.3337"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.3520"
                        y3="-2.2390"
                        z3="1.9026"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.2602"
                        y3="-3.6327"
                        z3="1.9015"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.3532"
                        y3="3.0084"
                        z3="1.1527"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5466"
                        y3="1.5028"
                        z3="-1.1071"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.1155"
                        y3="4.6485"
                        z3="0.5412"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1953"
                        y3="3.8985"
                        z3="-0.5753"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.6938"
                        y3="-2.1029"
                        z3="-0.3360"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.6885"
                        y3="2.0154"
                        z3="0.4766"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.9460"
                        y3="-1.3956"
                        z3="-1.0629"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.9299"
                        y3="2.7018"
                        z3="-0.2624"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.5688"
                        y3="1.0054"
                        z3="-1.0300"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 20 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</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/C20H19NO2/c1-21-13-7-12-16-15-10-5-6-11-17(15)19(18(16)21)23-20(22)14-8-3-2-4-9-14/h2-6,8-12,18-19H,7,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,21,22,16,15,10,19,20,14,13,11,9,18,8,6,7,4,5,17,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,22.1/rA:42OO1NCCC3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6s7;s3;s9;s6s10;s3;s7;s8;s13;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/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-17032.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=000054555.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">000054555</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">5 17 17 4 9 12 5 6 24 7 25 8 11 8 13 14 10 26 27 11 28 29 30 31 32 33 15 34 16 35 16 36 37 18 19 20 21 38 22 39 23 40 23 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4171 1.3632 1.2213 1.4751 1.4782 1.4612 1.5496 1.5167 1.1028 1.5083 1.0955 1.4552 1.3378 1.4016 1.3878 1.3866 1.5428 1.0987 1.0973 1.5036 1.0959 1.0968 1.0851 1.0932 1.0952 1.0964 1.3963 1.0849 1.3968 1.0849 1.4029 1.0867 1.0867 1.4847 1.38 1.3798 1.3948 1.086 1.3949 1.0859 1.3947 1.0861 1.3948 1.0861 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">5 4 4 9 3 3 3 5 5 6 1 1 1 4 4 7 4 4 8 5 5 8 6 6 7 3 3 3 10 10 26 9 9 9 11 11 28 6 6 10 3 3 3 31 31 32 7 7 15 8 8 16 13 13 16 14 14 15 1 1 2 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22</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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">17 9 12 12 5 6 24 6 24 24 4 7 25 7 25 25 8 11 11 8 13 13 7 14 14 10 26 27 26 27 27 11 28 29 28 29 29 10 30 30 31 32 33 32 33 33 15 34 34 16 35 35 16 36 36 15 37 37 2 18 18 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">116.1778 108.826 114.7733 111.3554 118.546 114.3013 105.6357 104.544 106.8383 106.1734 110.7535 110.7306 110.6789 102.0603 114.6643 107.5742 107.5937 123.132 129.0356 111.9265 127.2643 120.7179 108.3985 130.531 121.0701 114.5978 108.0675 110.3879 108.6661 109.654 104.9986 113.8211 109.0308 109.4128 109.2351 108.0141 107.1122 120.2161 121.5077 118.1776 112.1129 113.0013 110.2352 107.976 105.3736 107.766 118.5549 121.0979 120.3461 118.3841 121.5728 120.0424 120.6118 119.7641 119.623 120.6569 119.7401 119.6028 125.8494 110.8855 123.2651 118.8962 118.9098 122.1941 118.9023 121.7669 119.3303 118.8985 122.5156 118.5808 120.0001 120.0094 119.9905 119.9998 120.0211 119.9789 120.0052 119.9979 119.9969</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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">17 17 17 5 5 9 9 9 12 12 12 4 4 4 12 12 12 4 4 4 9 9 9 3 3 3 6 6 6 24 24 24 3 3 5 5 24 24 1 1 4 4 25 25 4 4 11 11 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 3 3 3 26 26 26 27 27 27 9 9 28 28 29 29 7 7 34 34 8 8 35 35 13 13 36 36 1 1 2 2 17 17 20 20 17 17 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">5 5 5 17 17 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">4 7 25 2 18 5 6 24 5 6 24 10 26 27 10 26 27 31 32 33 31 32 33 1 7 25 1 7 25 1 7 25 8 11 8 11 8 11 8 13 8 13 8 13 7 14 7 14 10 30 10 30 6 14 6 14 15 34 15 34 16 35 16 35 11 28 29 11 28 29 11 28 29 6 30 6 30 6 30 16 36 16 36 15 37 15 37 14 37 14 37 19 20 19 20 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">67.5212 179.9991 -60.7962 -0.001 -179.9442 -172.3914 -48.3834 67.9598 -46.8656 77.1424 -166.5144 57.3891 -63.9159 -178.2246 -70.1032 168.5918 54.2831 66.1532 -56.1484 -176.797 -169.6492 68.0492 -52.5995 -90.9998 151.0928 35.1253 140.3084 22.4011 -93.5665 28.0258 -89.8815 154.1509 -153.2334 21.6103 -22.0228 152.8209 90.735 -94.4213 -134.1762 49.3142 -16.2525 167.2379 104.7638 -71.7458 12.3355 -167.4424 -162.1043 18.1178 -0.4495 -176.7716 173.2184 -3.1037 2.9312 -177.2659 179.7003 -0.4968 177.0242 -2.5882 0.7909 -178.8215 179.7046 0.0057 -0.0493 -179.7482 -37.5046 -159.7285 83.4269 83.4715 -38.7524 -155.5971 -162.2788 75.4973 -41.3474 7.9962 -175.5609 130.1073 -53.4497 -113.7139 62.729 -0.5587 179.8242 179.0567 -0.5604 0.2808 -179.8496 179.9845 -0.1459 0.0245 -179.8452 179.6422 -0.2276 149.9422 -30.0839 -30.0027 149.9712 179.9938 -0.2354 0.0208 179.7916 -179.9858 -0.8163 -0.0128 179.1567 -0.0212 179.9548 -179.7977 0.1784 0.0052 179.8147 -179.1973 0.6122 0.0143 -179.9567 -179.9618 0.0673 -0.0062 179.9647 -179.8158 0.1552</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 13595 LenP2D= 43178.</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= 268 RedAO= T EigKep= 4.52D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 9 out of a maximum of 252</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="120">0.00484 0.00592 0.00700 0.00891 0.01026 0.01104 0.01320 0.01482 0.01522 0.01844 0.01893 0.01919 0.02083 0.02106 0.02110 0.02157 0.02157 0.02158 0.02167 0.02194 0.02196 0.02201 0.02205 0.02243 0.02263 0.02330 0.02536 0.02937 0.03458 0.03898 0.04297 0.04428 0.05113 0.05415 0.05947 0.06109 0.06208 0.06941 0.06970 0.07344 0.07777 0.08842 0.09397 0.09699 0.11185 0.12592 0.13952 0.15564 0.15904 0.15980 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16041 0.16081 0.16401 0.18386 0.20732 0.21856 0.21999 0.22005 0.22050 0.22591 0.23541 0.23680 0.24577 0.24996 0.25181 0.26068 0.26953 0.27790 0.28495 0.29667 0.30425 0.31218 0.33359 0.33366 0.33818 0.33848 0.34002 0.34057 0.34103 0.34184 0.34228 0.34315 0.34674 0.35201 0.35215 0.35248 0.35265 0.35270 0.35280 0.35308 0.35384 0.35407 0.35474 0.36019 0.36594 0.38565 0.40065 0.42485 0.42708 0.43268 0.44355 0.44820 0.45970 0.46506 0.46761 0.47073 0.47699 0.48205 0.48967 0.54690 0.56439 0.93347</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.26164904D-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">0.00230540 0.00000449 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000138 0.00000093 0.00000093</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="243">2.81100 2.65039 2.37504 2.79464 2.81616 2.79947 2.93656 2.92238 2.10057 2.87060 2.08953 2.78503 2.57078 2.69390 2.65596 2.67236 2.95241 2.09300 2.08853 2.87411 2.09617 2.09925 2.07737 2.08540 2.10976 2.08742 2.67686 2.06974 2.67104 2.07065 2.68121 2.07050 2.07112 2.81801 2.68207 2.68215 2.66362 2.06923 2.66613 2.06615 2.67531 2.06980 2.67486 2.07001 2.07092 2.03921 1.87767 2.01987 1.98161 2.06515 1.99043 1.87004 1.80312 1.84315 1.88032 1.94290 1.93476 1.87310 1.80812 1.95809 1.94809 1.86707 2.11899 2.29546 1.92280 2.24335 2.11561 1.90270 2.28665 2.09373 1.99494 1.87219 1.89587 1.90243 1.92073 1.87343 1.95968 1.90478 1.92845 1.92372 1.90009 1.84365 2.11943 2.10750 2.05464 1.91313 1.99903 1.88904 1.89946 1.87277 1.88627 2.07079 2.10475 2.10761 2.07576 2.10699 2.10034 2.10264 2.09240 2.08814 2.10781 2.09022 2.08513 2.15036 1.95084 2.18189 2.05852 2.13074 2.09393 2.09482 2.06998 2.11839 2.09045 2.08107 2.11166 2.09436 2.09334 2.09549 2.09772 2.09158 2.09388 2.09509 2.09407 2.09403 1.82228 -2.45806 -0.32659 0.06167 -3.09430 -3.02953 -0.90383 1.17526 -0.79286 1.33284 -2.87125 1.07447 -1.03673 -3.05658 -1.18404 2.98795 0.96810 1.20121 -0.93926 -3.04463 -2.89775 1.24498 -0.86039 -1.53996 2.66314 0.55947 2.52499 0.44491 -1.65876 0.55240 -1.52768 2.65184 -2.68566 0.40072 -0.42111 2.66527 1.52427 -1.67253 -2.41697 0.78221 -0.33130 2.86787 1.77913 -1.30488 0.22883 -2.89687 -2.84982 0.30766 0.00281 -3.07628 3.07386 -0.00523 0.06844 -3.08699 -3.12582 0.00193 3.07954 -0.07064 0.00116 3.13416 3.12409 -0.00262 -0.00016 -3.12687 -0.69006 -2.82838 1.43487 1.40431 -0.73401 -2.75395 -2.82871 1.31615 -0.70378 0.13441 -3.06786 2.26198 -0.94029 -2.00662 1.07430 -0.00602 3.13493 -3.13901 0.00194 -0.00471 -3.13785 3.12206 -0.01109 0.00790 3.14107 -3.13304 0.00013 -3.13292 0.00871 -0.00601 3.13561 3.14060 -0.00212 -0.00102 3.13944 -3.13978 0.00205 0.00184 -3.13951 -0.00026 3.14090 -3.14069 0.00047 -0.00139 3.14158 3.13997 -0.00026 0.00072 3.14137 -3.14043 0.00021 0.00011 -3.14054 3.14033 -0.00031</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">0.000212 0.000021 0.008754 0.002304</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">-4.566618e-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 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">5 17 17 4 9 12 5 6 24 7 25 8 11 8 13 14 10 26 27 11 28 29 30 31 32 33 15 34 16 35 16 36 37 18 19 20 21 38 22 39 23 40 23 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4875 1.4025 1.2568 1.4789 1.4902 1.4814 1.554 1.5465 1.1116 1.5191 1.1057 1.4738 1.3604 1.4255 1.4055 1.4142 1.5624 1.1076 1.1052 1.5209 1.1092 1.1109 1.0993 1.1035 1.1164 1.1046 1.4165 1.0953 1.4135 1.0957 1.4188 1.0957 1.096 1.4912 1.4193 1.4193 1.4095 1.095 1.4109 1.0934 1.4157 1.0953 1.4155 1.0954 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">5 4 4 9 3 3 3 5 5 6 1 1 1 4 4 7 4 4 8 5 5 8 6 6 7 3 3 3 10 10 26 9 9 9 11 11 28 6 6 10 3 3 3 31 31 32 7 7 15 8 8 16 13 13 16 14 14 15 1 1 2 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22</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 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">17 9 12 12 5 6 24 6 24 24 4 7 25 7 25 25 8 11 11 8 13 13 7 14 14 10 26 27 26 27 27 11 28 29 28 29 29 10 30 30 31 32 33 32 33 33 15 34 34 16 35 35 16 36 36 15 37 37 2 18 18 19 20 20 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">116.8383 107.5823 115.73 113.5382 118.3241 114.0434 107.1451 103.3111 105.605 107.7343 111.32 110.8535 107.321 103.5975 112.1904 111.6173 106.9754 121.409 131.5204 110.1684 128.5343 121.2158 109.0169 131.0154 119.9617 114.3015 107.2688 108.6251 109.0013 110.0499 107.3394 112.2812 109.1356 110.4921 110.2209 108.8669 105.6335 121.4345 120.7509 117.722 109.614 114.5359 108.2339 108.8313 107.3017 108.0751 118.6474 120.5934 120.7574 118.9324 120.7217 120.3403 120.4727 119.8858 119.6416 120.7686 119.7607 119.469 123.2065 111.775 125.0129 117.9445 122.0822 119.9733 120.0243 118.6009 121.3748 119.7742 119.2363 120.9894 119.9978 119.9395 120.0627 120.1908 119.8386 119.9706 120.0395 119.9813 119.9791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">17 17 17 5 5 9 9 9 12 12 12 4 4 4 12 12 12 4 4 4 9 9 9 3 3 3 6 6 6 24 24 24 3 3 5 5 24 24 1 1 4 4 25 25 4 4 11 11 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 3 3 3 26 26 26 27 27 27 9 9 28 28 29 29 7 7 34 34 8 8 35 35 13 13 36 36 1 1 2 2 17 17 20 20 17 17 19 19 18 18 38 38 18 18 39 39 19 19 40 40 20 20 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">5 5 5 17 17 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">4 7 25 2 18 5 6 24 5 6 24 10 26 27 10 26 27 31 32 33 31 32 33 1 7 25 1 7 25 1 7 25 8 11 8 11 8 11 8 13 8 13 8 13 7 14 7 14 10 30 10 30 6 14 6 14 15 34 15 34 16 35 16 35 11 28 29 11 28 29 11 28 29 6 30 6 30 6 30 16 36 16 36 15 37 15 37 14 37 14 37 19 20 19 20 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">104.409 -140.8363 -18.712 3.5336 -177.2901 -173.5793 -51.7856 67.3375 -45.4275 76.3662 -164.5107 61.5626 -59.4001 -175.1293 -67.8404 171.197 55.4678 68.8241 -53.8154 -174.4442 -166.0286 71.3319 -49.297 -88.2334 152.5867 32.0553 144.6715 25.4916 -95.0398 31.6503 -87.5296 151.939 -153.8772 22.9595 -24.1278 152.7089 87.3342 -95.8291 -138.4822 44.8172 -18.9823 164.3171 101.9368 -74.7638 13.1107 -165.9787 -163.2829 17.6277 0.1612 -176.2577 176.1191 -0.2999 3.9214 -176.8717 -179.0961 0.1108 176.4445 -4.0475 0.0663 179.5743 178.9971 -0.1499 -0.0092 -179.1562 -39.5373 -162.0543 82.212 80.4612 -42.0558 -157.7895 -162.0733 75.4098 -40.3239 7.7011 -175.7753 129.6019 -53.8745 -114.9709 61.5526 -0.3447 179.6181 -179.8519 0.1109 -0.2696 -179.7856 178.8808 -0.6352 0.4529 179.9703 -179.51 0.0074 -179.5029 0.4988 -0.3443 179.6573 179.9431 -0.1217 -0.0585 179.8767 -179.896 0.1174 0.1057 -179.8809 -0.0151 179.9601 -179.9484 0.0267 -0.0795 179.999 179.9069 -0.0146 0.0415 179.987 -179.9336 0.0119 0.0061 -179.9394 179.9275</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.7893"
                                 y3="0.4678"
                                 z3="0.2964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.4771"
                                 y3="-1.5926"
                                 z3="1.0590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.9915"
                                 y3="-2.3466"
                                 z3="0.2525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.1332"
                                 y3="-0.9521"
                                 z3="-0.2071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.5465" y3="0.1807" z3="0.6725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5639"
                                 y3="-0.5251"
                                 z3="-0.4737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.4548" y3="1.3387" z3="0.3422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.6356"
                                 y3="0.9158"
                                 z3="-0.2834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.7771"
                                 y3="-3.2251"
                                 z3="-0.6398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.2757"
                                 y3="-2.8705"
                                 z3="-0.7334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.5520"
                                 y3="-1.3926"
                                 z3="-0.7203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3368"
                                 y3="-2.5671"
                                 z3="1.6551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2565"
                                 y3="2.6770"
                                 z3="0.6515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6312"
                                 y3="1.8206"
                                 z3="-0.6191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.2516"
                                 y3="3.5953"
                                 z3="0.3108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4305"
                                 y3="3.1701"
                                 z3="-0.3197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.7074"
                                 y3="-0.5084"
                                 z3="0.5461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.0614"
                                 y3="-0.0865"
                                 z3="0.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.9559"
                                 y3="-1.0492"
                                 z3="-0.3145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.3836"
                                 y3="1.2549"
                                 z3="0.1336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.2280"
                                 y3="-0.6530"
                                 z3="-0.7272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.6559"
                                 y3="1.6510"
                                 z3="-0.2790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.5780"
                                 y3="0.6970"
                                 z3="-0.7093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.6125"
                                 y3="-0.9048"
                                 z3="-1.1781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.6151"
                                 y3="0.0038"
                                 z3="1.7514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3389"
                                 y3="-3.1686"
                                 z3="-1.6457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.6642"
                                 y3="-4.2744"
                                 z3="-0.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.6897"
                                 y3="-3.3071"
                                 z3="-1.6494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.8108"
                                 y3="-3.3231"
                                 z3="0.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.5764"
                                 y3="-1.0616"
                                 z3="-0.8566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6442"
                                 y3="-2.0622"
                                 z3="2.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.3520"
                                 y3="-2.2390"
                                 z3="1.9026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.2602"
                                 y3="-3.6327"
                                 z3="1.9015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.3532"
                                 y3="3.0084"
                                 z3="1.1527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.5466"
                                 y3="1.5028"
                                 z3="-1.1071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.1155"
                                 y3="4.6485"
                                 z3="0.5412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.1953"
                                 y3="3.8985"
                                 z3="-0.5753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.6938"
                                 y3="-2.1029"
                                 z3="-0.3360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.6885"
                                 y3="2.0154"
                                 z3="0.4766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.9460"
                                 y3="-1.3956"
                                 z3="-1.0629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.9299"
                                 y3="2.7018"
                                 z3="-0.2624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.5688"
                                 y3="1.0054"
                                 z3="-1.0300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19NO2/c1-21-13-7-12-16-15-10-5-6-11-17(15)19(18(16)21)23-20(22)14-8-3-2-4-9-14/h2-6,8-12,18-19H,7,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,21,22,16,15,10,19,20,14,13,11,9,18,8,6,7,4,5,17,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,22.1/rA:42OO1NCCC3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6s7;s3;s9;s6s10;s3;s7;s8;s13;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.302146 0.000000 3.330769 2.704246 0.000000 2.442465 2.971013 1.475107 0.000000 1.417124 2.718259 2.600321 1.549564 0.000000 3.580901 4.451787 2.513498 1.516676 2.425249 0.000000 2.407602 4.207417 3.715391 2.377587 1.508334 2.317228 0.000000 3.502401 5.000841 3.692358 2.398349 2.412148 1.455180 1.401609 0.000000 4.593516 4.017561 1.478218 2.401742 3.851750 2.817205 4.679367 4.243948 0.000000 5.359940 5.237827 2.542448 2.923620 4.328384 2.464752 4.710622 3.866303 1.542823 0.000000 4.831320 5.338329 2.900451 2.511575 3.667178 1.337800 3.603769 2.521781 2.552412 1.503563 0.000000 3.946769 3.036942 1.461212 2.473351 3.023323 3.194891 4.122245 4.192285 2.427631 3.091329 3.453851 0.000000 3.031824 5.086070 5.046383 3.731322 2.595391 3.637144 1.387817 2.424413 6.064096 6.063817 4.869579 5.339873 0.000000 4.712646 6.368727 5.009317 3.754679 3.724631 2.581197 2.427559 1.386570 5.375612 4.705939 3.215769 5.448685 2.826136 0.000000 4.362171 6.432520 6.074325 4.711463 3.833756 4.206028 2.393349 2.771326 6.902655 6.629156 5.256744 6.373317 1.396272 2.432606 0.000000 5.048635 6.976293 6.058887 4.720466 4.270647 3.798581 2.774081 2.390618 6.613228 6.056728 4.581864 6.418635 2.431595 1.396807 1.402901 0.000000 1.363167 1.221308 3.278604 2.972068 2.360276 4.391386 3.667814 4.645220 4.574774 5.661088 5.481502 3.838656 4.352308 5.939914 5.706961 6.378008 0.000000 2.346417 2.384370 4.642769 4.294462 3.661757 5.672145 4.741594 5.797637 5.815424 6.972464 6.791678 5.281580 5.155386 6.996764 6.467246 7.275440 1.484718 0.000000 3.563965 2.885522 5.146018 5.091159 4.770580 6.542768 5.950546 6.878231 6.140655 7.469180 7.526696 5.847736 6.479725 8.117427 7.777881 8.506552 2.467559 1.379975 0.000000 2.715957 3.549558 5.668019 5.038691 4.109745 6.237786 4.843620 6.043149 6.877599 7.881427 7.472680 6.261375 4.880688 7.077711 6.104453 7.092632 2.467596 1.379815 2.416029 0.000000 4.691056 4.259414 6.519990 6.389431 5.999922 7.797072 7.054807 8.030834 7.462892 8.788075 8.811098 7.241252 7.418791 9.198685 8.664290 9.473741 3.746575 2.389658 1.394824 2.789780 0.000000 4.084317 4.734549 6.939483 6.347833 5.489271 7.543131 6.150128 7.328473 8.080224 9.141155 8.765151 7.579285 6.072477 8.295810 7.200120 8.227952 3.746659 2.389582 2.789685 1.394948 2.415905 0.000000 4.898532 5.018619 7.303896 6.929065 6.299638 8.236478 7.139867 8.227545 8.335778 9.545451 9.366080 8.003699 7.244485 9.277930 8.410909 9.349924 4.243885 2.759167 2.415841 2.416014 1.394747 1.394827 0.000000 2.454226 3.137533 2.066167 1.102818 2.146482 2.109103 2.837970 2.864962 2.651387 3.339816 3.014662 3.363759 4.073262 4.105221 5.015413 5.028199 2.917522 3.977168 4.651552 4.727967 5.863289 5.924233 6.411539 0.000000 2.074768 2.721252 2.812963 2.240066 1.095456 3.004767 2.114923 3.009082 4.182568 4.638386 4.084681 2.672013 2.960941 4.244631 4.201468 4.716078 2.666290 4.028628 5.125504 4.491339 6.380961 5.883811 6.700004 3.067170 0.000000 4.639439 4.210586 2.097507 2.650425 4.149670 3.140430 4.927569 4.496623 1.098657 2.161562 2.984686 3.355158 6.281318 5.585755 7.100089 6.805306 4.600065 5.650919 5.856523 6.710832 7.091972 7.812429 7.978923 2.423035 4.704072 0.000000 5.377022 4.360658 2.125861 3.367067 4.703309 3.858076 5.658208 5.280618 1.097277 2.173270 3.466071 2.645769 7.033496 6.410643 7.918332 7.651195 5.131720 6.329993 6.479819 7.501811 7.795341 8.663583 8.792105 3.628181 4.875967 1.742135 0.000000 6.172313 6.080359 3.438032 3.763236 5.237907 3.223231 5.526727 4.561794 2.164268 1.095934 2.132486 4.123525 6.857409 5.230511 7.318035 6.617356 6.463871 7.683326 8.083024 8.603633 9.349870 9.803560 10.139372 3.932217 5.655145 2.354879 2.598927 0.000000 5.963764 5.644161 2.987009 3.590533 4.821653 3.118432 5.228469 4.416375 2.169836 1.096817 2.117476 3.013075 6.543588 5.198262 7.094756 6.518525 6.209911 7.596231 8.103870 8.527486 9.462069 9.827423 10.246097 4.211564 4.896322 3.036066 2.390626 1.763935 0.000000 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8.400500 8.161257 6.372999 7.100090 7.024742 8.435652 2.483860 4.303785 0.000000 6.113575 8.062210 7.067592 5.748073 5.356564 4.715933 3.860663 3.378516 7.523133 6.833010 5.332035 7.412806 3.410813 2.153554 2.157562 1.086654 7.451186 8.306927 9.538858 8.057970 10.466031 9.136892 10.285181 6.022584 5.779278 7.697316 8.559113 7.302739 7.264255 4.982666 7.523466 6.870710 8.453894 4.305809 2.479032 2.476821 0.000000 3.929955 2.668368 4.728399 4.963959 4.920574 6.455015 6.229980 7.012604 5.593065 7.022896 7.290667 5.430184 6.951839 8.314423 8.260485 8.863433 2.695610 2.159116 1.086021 3.404639 2.146862 3.875648 3.395438 4.548494 5.230874 5.308399 5.781314 7.595472 7.616239 8.351739 5.093839 6.448376 5.647018 6.687288 9.027727 8.949796 9.915239 0.000000 2.456522 3.850239 5.711363 4.886603 3.724208 5.911423 4.200348 5.489332 6.975011 7.804345 7.210470 6.212182 4.003914 6.416940 5.189235 6.277706 2.708681 2.166533 3.409386 1.085897 3.875378 2.138780 3.390243 4.707675 4.072520 6.899128 7.692427 8.574982 8.418709 8.001508 5.584132 6.748336 7.037301 3.270336 7.424119 5.478668 7.213824 4.316404 0.000000 5.649027 4.950993 7.124857 7.144519 6.902818 8.574574 8.013897 8.921550 7.948104 9.344712 9.504177 7.861241 8.449926 10.112550 9.695194 10.455463 4.619712 3.376777 2.154204 3.875907 1.086128 3.400092 2.153934 6.577848 7.275070 7.520170 8.168604 9.840962 10.014330 10.529721 7.443923 8.852249 8.106886 7.999001 10.885648 10.202552 11.450381 2.470033 4.961480 0.000000 4.737888 5.666551 7.798362 7.079211 6.100897 8.161775 6.556522 7.773482 8.958483 9.929967 9.429550 8.408903 6.253589 8.613721 7.259535 8.373701 4.619909 3.376706 3.875744 2.154386 3.399939 1.086063 2.153828 6.675647 6.487035 8.699021 9.599763 10.598498 10.622531 10.241386 7.778562 9.062273 9.117329 5.477925 9.589326 7.353440 9.208652 4.961704 2.457873 4.296737 0.000000 5.954072 6.085962 8.368921 7.989354 7.362481 9.276751 8.146912 9.235065 9.365011 10.584175 10.405619 9.081356 8.176614 10.240771 9.290037 10.255557 5.329999 3.845281 3.400084 3.400252 2.154002 2.154063 1.086114 7.432487 7.768385 8.962872 9.804872 11.145319 11.303641 11.336580 8.529479 9.935137 9.560277 7.529294 11.126791 9.547665 11.155386 4.290547 4.283301 2.480678 2.480519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4021996 0.1811222 0.1342731</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.92713 -9.91362 -9.90992 -9.90832 -9.90779 -9.90768 -9.90583 -9.90567 -9.90562 -9.90538 -9.90523 -9.90446 -9.90374 -9.90344 -9.89818 -9.89532 -9.89126 -9.89045 -1.03116 -0.94784 -0.84895 -0.80493 -0.79526 -0.74637 -0.72632 -0.70246 -0.69040 -0.68586 -0.65882 -0.64946 -0.62771 -0.58923 -0.57376 -0.55935 -0.55294 -0.53600 -0.52252 -0.50959 -0.48930 -0.47832 -0.46399 -0.43862 -0.43658 -0.42819 -0.41652 -0.41114 -0.40884 -0.40019 -0.39375 -0.39141 -0.38772 -0.38261 -0.37634 -0.37167 -0.36076 -0.34831 -0.34306 -0.34157 -0.33067 -0.32655 -0.32497 -0.31814 -0.31259 -0.30815 -0.30539 -0.29984 -0.28885 -0.28592 -0.25857 -0.25579 -0.24020 -0.23349 -0.22933 -0.21700 -0.19310 -0.14403</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.06655 -0.05723 -0.04017 -0.03830 0.00743 0.01988 0.07016 0.08840 0.09154 0.09702 0.10352 0.11147 0.11425 0.11604 0.12101 0.12364 0.13160 0.13331 0.13631 0.14128 0.14310 0.14870 0.15470 0.16068 0.16630 0.16855 0.17817 0.17927 0.18528 0.19730 0.20447 0.20838 0.21440 0.21659 0.22012 0.22534 0.22782 0.23585 0.24502 0.24991 0.25543 0.26136 0.26479 0.26770 0.27308 0.27912 0.28085 0.28198 0.28907 0.29877 0.30084 0.30315 0.30980 0.31802 0.32569 0.32839 0.33670 0.33904 0.34590 0.34709 0.35611 0.36246 0.36557 0.36593 0.37174 0.37490 0.38384 0.38728 0.39105 0.39254 0.39729 0.40509 0.40687 0.40948 0.41129 0.41601 0.42425 0.42919 0.43191 0.43476 0.44597 0.45322 0.45871 0.46602 0.47574 0.48392 0.49165 0.49682 0.50110 0.50623 0.53023 0.53193 0.54045 0.54554 0.55811 0.56574 0.57430 0.59781 0.60639 0.61082 0.63020 0.63802 0.64664 0.65337 0.66056 0.66341 0.68471 0.69081 0.70020 0.71367 0.73641 0.74373 0.75003 0.77587 0.78940 0.79590 0.80844 0.85540 0.88000 0.89491 0.89922 0.91142 0.91500 0.93454 0.94670 0.95258 0.95674 0.96693 0.97342 0.98231 0.99347 0.99694 1.01657 1.03252 1.03713 1.05396 1.06108 1.06987 1.09146 1.11438 1.12347 1.14865 1.14986 1.15820 1.16912 1.18704 1.19455 1.19602 1.20687 1.24009 1.25919 1.27224 1.27484 1.29696 1.32364 1.33146 1.41322 1.44870 1.47366 1.49449 1.52482 1.61993 1.72518 1.84477 22.28671 22.35499 22.49740 22.50384 22.55892 22.56004 22.58313 22.59022 22.59622 22.62857 22.64638 22.65633 22.67784 22.69150 22.70974 22.71704 22.72456 22.78555 22.80546 22.83414 31.58017 41.54623 41.58184</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string"
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                        <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>
                     </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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="268">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="268">1.13228 0.85933 0.94401 0.88537 1.01254 1.20259 1.25472 0.15924 0.35986 0.43755 1.13248 0.85915 0.97523 0.85241 1.30777 1.06953 1.02117 0.40588 0.22877 0.33627 1.15938 0.83082 0.83402 0.74825 1.21133 0.90645 0.90382 0.37703 0.06890 -0.01342 1.17430 0.81385 0.72478 0.65848 0.90097 0.82116 0.90311 0.10994 0.03001 0.16088 1.17430 0.81385 0.74016 0.57923 0.73490 0.91386 0.95685 -0.00824 0.14171 0.16375 1.17431 0.81368 0.75262 0.35514 0.91699 0.91402 0.79188 -0.21709 -0.06497 0.20106 1.17430 0.81367 0.75311 0.40601 0.89072 0.92349 0.81118 -0.08386 -0.07919 0.11968 1.17429 0.81365 0.75536 0.43676 0.91078 0.92768 0.80431 -0.06111 -0.01283 0.15416 1.17430 0.81416 0.73186 0.62452 0.85231 0.89445 0.89726 0.10644 0.18663 0.18348 1.17421 0.81421 0.72422 0.62025 0.89203 0.88148 0.92411 0.08594 0.12100 0.21454 1.17434 0.81403 0.74122 0.57795 0.94133 0.90571 0.77315 0.16796 0.10613 0.24166 1.17421 0.81430 0.73247 0.69678 0.94281 0.94843 0.81963 0.20295 0.25180 0.11067 1.17432 0.81397 0.75159 0.54475 0.91282 0.92995 0.80189 0.20206 0.04178 0.23787 1.17431 0.81398 0.75062 0.53309 0.91461 0.92468 0.80656 0.18924 0.06741 0.22627 1.17438 0.81411 0.75550 0.50838 0.88859 0.94088 0.79378 0.01745 0.15919 0.19250 1.17439 0.81410 0.75617 0.51538 0.90128 0.92893 0.78930 0.10706 0.05361 0.19489 1.17447 0.81379 0.80575 0.20413 0.89664 0.82897 0.78147 0.05256 0.10090 0.14345 1.17427 0.81380 0.75710 0.42879 0.89632 0.94320 0.81351 -0.03913 -0.21464 0.17622 1.17434 0.81397 0.75394 0.54173 0.90786 0.95784 0.77277 0.06741 0.19598 0.19605 1.17434 0.81396 0.75448 0.53958 0.92641 0.93686 0.77547 0.09824 0.10564 0.22759 1.17438 0.81412 0.75636 0.50552 0.91539 0.93197 0.77933 0.08041 0.04280 0.23007 1.17438 0.81410 0.75604 0.50393 0.90698 0.94407 0.77538 -0.00208 0.15442 0.20619 1.17440 0.81412 0.75867 0.50537 0.92552 0.92311 0.77211 0.15594 -0.01524 0.21986 0.51508 0.21248 0.51660 0.21568 0.52072 0.25370 0.51942 0.24673 0.51470 0.26682 0.51651 0.25532 0.52187 0.23980 0.51654 0.22933 0.52040 0.27549 0.51675 0.25680 0.52030 0.22808 0.52069 0.23152 0.52011 0.24757 0.52029 0.24746 0.51573 0.21369 0.51707 0.22310 0.52023 0.24321 0.52054 0.24496 0.52020 0.24395</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0365 1.0969 -0.6078</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6269</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.0021 -122.8488 -135.5921</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6419 1.8619 5.2107</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4789 1.6322 -11.1111 -5.6419 1.8619 5.2107</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.6029 40.9157 4.3835 10.5945 14.4039 -48.7553 1.9876 -2.6496 -2.4432 -11.5628</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6499.6109 -2894.8066 -550.9225 61.2334 90.5022 49.0392 34.6324 -18.6183 5.4914 -1551.8442 -1362.5557 -627.9250 -6.8680 -1.3562 -1.4997</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.806885"
                                 y3="0.338235"
                                 z3="0.089638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.653998"
                                 y3="-0.958244"
                                 z3="1.844325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.114976"
                                 y3="-2.414847"
                                 z3="-0.135688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.276706"
                                 y3="-0.971197"
                                 z3="-0.412722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.581214"
                                 y3="0.044071"
                                 z3="0.536124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.747483"
                                 y3="-0.493614"
                                 z3="-0.428798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.455198"
                                 y3="1.282522"
                                 z3="0.43648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.738855"
                                 y3="0.938023"
                                 z3="-0.079016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.996381"
                                 y3="-3.156214"
                                 z3="-1.081381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.517599"
                                 y3="-2.834235"
                                 z3="-0.929189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.771001"
                                 y3="-1.357942"
                                 z3="-0.665515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.289147"
                                 y3="-2.821884"
                                 z3="1.27802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.158952"
                                 y3="2.597567"
                                 z3="0.834286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.742154"
                                 y3="1.92783"
                                 z3="-0.195216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.165461"
                                 y3="3.586878"
                                 z3="0.712765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.447411"
                                 y3="3.250664"
                                 z3="0.206149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.846235"
                                 y3="-0.258335"
                                 z3="0.818286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.182335"
                                 y3="0.058748"
                                 z3="0.236863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.33066"
                                 y3="-0.471752"
                                 z3="0.880533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.327928"
                                 y3="0.863487"
                                 z3="-0.923182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.61533"
                                 y3="-0.198662"
                                 z3="0.368864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.616149"
                                 y3="1.134607"
                                 z3="-1.430627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.760526"
                                 y3="0.605324"
                                 z3="-0.787326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.847874"
                                 y3="-0.780856"
                                 z3="-1.420429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.520669"
                                 y3="-0.32926"
                                 z3="1.575163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.672927"
                                 y3="-2.892862"
                                 z3="-2.107409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.823372"
                                 y3="-4.239781"
                                 z3="-0.949399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.051133"
                                 y3="-3.15695"
                                 z3="-1.846587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.959863"
                                 y3="-3.42813"
                                 z3="-0.101101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.815672"
                                 y3="-1.019596"
                                 z3="-0.614194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.452562"
                                 y3="-2.430484"
                                 z3="1.881962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.25127"
                                 y3="-2.493909"
                                 z3="1.739734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.243087"
                                 y3="-3.924383"
                                 z3="1.328445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.167023"
                                 y3="2.852428"
                                 z3="1.222499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.728665"
                                 y3="1.679816"
                                 z3="-0.602561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.954478"
                                 y3="4.619854"
                                 z3="1.010967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.213786"
                                 y3="4.029258"
                                 z3="0.118667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.192209"
                                 y3="-1.091365"
                                 z3="1.772673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.435048"
                                 y3="1.264333"
                                 z3="-1.410543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.500524"
                                 y3="-0.609309"
                                 z3="0.866317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.729737"
                                 y3="1.755567"
                                 z3="-2.325841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.759454"
                                 y3="0.8173"
                                 z3="-1.185035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19NO2/c1-21-13-7-12-16-15-10-5-6-11-17(15)19(18(16)21)23-20(22)14-8-3-2-4-9-14/h2-6,8-12,18-19H,7,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,21,22,16,15,10,19,20,14,13,11,9,18,8,6,7,4,5,17,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,22.1/rA:42OO1NCCC3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6s7;s3;s9;s6s10;s3;s7;s8;s13;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.340382 0.000000 3.365083 3.702615 0.000000 2.511639 3.699115 1.478861 0.000000 1.487515 2.777084 2.604326 1.553959 0.000000 3.687042 4.975540 2.538135 1.546457 2.431645 0.000000 2.475681 4.082910 3.756816 2.415006 1.519058 2.360797 0.000000 3.600064 5.156765 3.725847 2.427831 2.415152 1.473773 1.425549 0.000000 4.630416 5.168761 1.490246 2.395690 3.854976 2.842439 4.722198 4.280045 0.000000 5.459280 6.160937 2.564786 2.959603 4.365106 2.514355 4.802732 3.944512 1.562350 0.000000 4.940072 5.990798 2.907272 2.536727 3.685691 1.360400 3.680949 2.584717 2.560469 1.520913 0.000000 3.973909 3.529299 1.481414 2.506752 3.043892 3.234318 4.193079 4.252070 2.485705 3.136547 3.475637 0.000000 3.086033 4.645069 5.105593 3.782192 2.634962 3.697865 1.405473 2.466637 6.121851 6.178797 4.971745 5.439145 0.000000 4.827185 6.450396 5.075870 3.811838 3.751660 2.628178 2.458786 1.414153 5.447983 4.823527 3.319385 5.545039 2.860306 0.000000 4.447113 6.043743 6.151756 4.778353 3.884910 4.276953 2.427111 2.823496 6.979745 6.764243 5.378537 6.493048 1.416532 2.462281 0.000000 5.157020 6.813435 6.136377 4.787387 4.313491 3.861693 2.809902 2.435503 6.694125 6.190308 4.701463 6.533211 2.461328 1.413455 1.418836 0.000000 1.402523 1.256816 3.785417 3.431663 2.462432 4.765796 3.663260 4.822808 5.174179 6.201584 5.913048 4.075998 4.145791 6.085770 5.557923 6.380476 0.000000 2.396362 2.440087 4.972358 4.622315 3.775456 5.992574 4.800435 5.994447 6.236413 7.390409 7.153333 5.419982 5.064513 7.185312 6.424415 7.358179 1.491227 0.000000 3.701160 2.886190 5.870543 5.776202 4.950878 7.198259 6.062245 7.272293 7.147509 8.393545 8.295330 6.104371 6.289571 8.490321 7.661607 8.649252 2.494351 1.419293 0.000000 2.767192 3.712121 5.577367 4.982900 4.252341 6.244738 4.990247 6.125686 6.673177 7.780388 7.442845 6.304334 5.121311 7.186712 6.345905 7.271811 2.546882 1.419333 2.457991 0.000000 4.846376 4.294893 7.103736 6.979100 6.203551 8.405944 7.224323 8.443047 8.293881 9.593830 9.514046 7.441751 7.343461 9.612630 8.659636 9.698330 3.796263 2.450132 1.409525 2.833681 0.000000 4.178026 4.886684 6.864494 6.340053 5.663034 7.607748 6.353677 7.480747 7.890416 9.064271 8.783079 7.606780 6.373529 8.486263 7.523164 8.495748 3.830185 2.448227 2.829020 1.410857 2.452373 0.000000 5.037754 5.121905 7.537811 7.221384 6.502629 8.586176 7.350032 8.535331 8.625847 9.896176 9.732382 8.106127 7.380911 9.612520 8.600071 9.631767 4.318052 2.827504 2.446705 2.450028 1.415716 1.415477 0.000000 2.504175 4.116970 2.095669 1.111575 2.140026 2.162026 2.841563 2.886130 2.660140 3.403692 3.073694 3.412058 4.073604 4.149095 5.036234 5.065225 3.541623 4.437807 5.675137 4.515356 6.731531 5.790047 6.781833 0.000000 2.101127 2.279747 2.762225 2.221567 1.105732 3.000261 2.183525 3.043462 4.150496 4.639857 4.079642 2.625267 3.085874 4.313544 4.334191 4.822434 2.485987 3.956493 4.902878 4.740894 6.254814 6.128995 6.775560 3.047059 0.000000 4.627793 5.516102 2.104160 2.592634 4.099473 3.119102 4.894140 4.463884 1.107569 2.189624 2.972701 3.407852 6.250004 5.583660 7.083996 6.800313 5.280618 6.146640 7.129700 6.365619 8.155325 7.498734 8.320826 2.369224 4.632611 0.000000 5.381085 5.537642 2.119984 3.357157 4.701183 3.893427 5.705439 5.329665 1.105200 2.201447 3.489819 2.693924 7.097345 6.503072 8.008521 7.751100 5.695844 6.703855 7.444381 7.251202 8.567540 8.401372 9.000935 3.624586 4.833490 1.782641 0.000000 6.290121 7.141824 3.478349 3.811945 5.288117 3.286790 5.626738 4.649214 2.192612 1.109244 2.170215 4.183779 6.976120 5.355136 7.455552 6.755421 7.091013 8.185630 9.214224 8.453824 10.348922 9.680509 10.561505 4.011023 5.671717 2.406997 2.634461 0.000000 6.078139 6.434318 3.020152 3.651432 4.886462 3.191965 5.362143 4.533723 2.211368 1.110873 2.154045 3.066306 6.710371 5.361210 7.286467 6.705468 6.678596 7.955094 8.856441 8.497393 10.116059 9.804804 10.546356 4.293386 4.923506 3.088990 2.437822 1.768782 0.000000 5.826854 6.921322 3.983823 3.545027 4.515003 2.142063 4.206714 2.903766 3.568165 2.253249 1.099295 4.389202 5.343553 3.164696 5.477594 4.558532 6.856568 8.115124 9.283842 8.364192 10.509335 9.709088 10.701696 4.055914 4.869999 3.951666 4.408606 2.582943 2.607051 0.000000 3.530502 2.570311 2.123665 2.841533 2.819798 3.789161 4.108663 4.518785 3.419278 4.178521 4.318799 1.103546 5.184392 5.842174 6.364723 6.637237 3.336781 4.702670 5.264856 5.745536 6.640016 7.026731 7.412402 3.712591 2.124596 4.197400 3.628951 5.232547 4.150783 5.220932 0.000000 4.482876 4.197657 2.194225 2.810960 3.267891 2.991645 4.073528 3.914556 2.909004 2.973644 3.063531 1.116436 5.285463 5.051588 6.167495 6.064879 4.757774 6.188598 6.938959 7.034962 8.308480 8.389205 8.954338 3.858847 2.776287 3.910774 3.234594 4.067041 2.679688 3.780308 1.805437 0.000000 4.889473 4.178183 2.106846 3.428425 4.100547 4.137788 5.287008 5.278377 2.639090 3.385076 4.117383 1.104613 6.541186 6.543339 7.592686 7.589460 4.821212 6.053202 6.571753 6.991974 7.863821 8.218060 8.604960 4.194552 3.675278 3.613017 2.371662 4.307541 3.109781 4.997499 1.778495 1.797734 0.000000 2.924557 4.268958 5.521546 4.304120 2.920536 4.536689 2.177573 3.460232 6.690156 6.942208 5.854952 5.784467 1.095257 3.955548 2.189293 3.457240 3.727391 4.471501 5.603237 4.557907 6.593439 5.733125 6.650166 4.544158 3.220648 6.809140 7.600003 7.785770 7.455398 6.322653 5.331565 5.761504 6.862529 0.000000 5.737708 7.327004 5.481148 4.356596 4.601480 2.946027 3.457316 2.187167 5.575108 4.685085 3.185759 5.969269 3.955963 1.095739 3.454994 2.182472 7.000325 8.118892 9.428689 8.104189 10.557962 9.397260 10.545700 4.667371 5.146464 5.701884 6.603230 5.039936 5.189762 2.700838 6.430590 5.389231 6.876415 5.051182 0.000000 5.177474 6.695578 7.176811 5.809142 4.800950 5.371158 3.423026 3.919080 8.052758 7.859453 6.468725 7.476192 2.180303 3.449298 1.095664 2.179740 6.187025 6.913015 8.089773 6.764248 8.996243 7.828248 8.880969 6.025275 5.183421 8.139069 9.074875 8.546359 8.368293 6.529240 7.260968 7.157151 8.579678 2.522605 4.352403 0.000000 6.231504 7.892019 7.154986 5.823519 5.408472 4.786035 3.905813 3.430778 7.614986 6.977838 5.461953 7.538950 3.448748 2.176456 2.178139 1.095990 7.456325 8.395328 9.687471 8.245303 10.702777 9.420567 10.584473 6.069216 5.895522 7.702411 8.673629 7.451863 7.464946 5.137147 7.680124 7.002217 8.576073 4.356566 2.511005 2.499896 0.000000 4.041878 2.542710 5.793070 5.890621 5.060023 7.305005 6.270084 7.455656 7.120946 8.353371 8.332379 5.769284 6.566865 8.714485 7.964254 8.925862 2.666156 2.168252 1.094989 3.440357 2.189263 3.923749 3.448473 5.974508 4.778183 7.259494 7.315013 9.236795 8.684917 9.319024 4.835192 6.594440 6.145387 5.904159 9.638629 8.424962 9.980845 0.000000 2.399815 4.017967 5.269183 4.446387 3.791620 5.559930 4.306488 5.352449 6.267946 7.243202 6.778380 6.147777 4.442252 6.330487 5.573808 6.415803 2.762770 2.173895 3.443307 1.093359 3.926937 2.185048 3.446955 3.867877 4.493355 5.885860 6.974386 7.861833 8.039200 7.643523 5.729796 6.783082 6.924847 4.028117 7.221097 6.032509 7.361405 4.332412 0.000000 5.823967 4.956518 7.890489 7.890006 7.119476 9.338968 8.188852 9.415626 9.081719 10.418105 10.412068 8.108264 8.303774 10.605488 9.629687 10.690960 4.667750 3.442803 2.174266 3.928969 1.095289 3.445005 2.181162 7.697894 7.062439 8.992383 9.260907 11.188734 10.876641 11.420005 7.259037 8.994914 8.436041 7.521081 11.553890 9.942441 11.699219 2.526296 5.022223 0.000000 4.819973 5.849379 7.506650 6.868233 6.271065 8.035322 6.790259 7.841969 8.421100 9.541252 9.203976 8.376624 6.735877 8.737401 7.754392 8.689767 4.717618 3.441090 3.924416 2.174472 3.444520 1.095400 2.180048 6.193784 6.865210 7.915157 8.987882 10.073043 10.359987 10.086927 7.879395 9.128056 9.016112 6.145900 9.614406 8.001073 9.546303 5.019140 2.518865 4.349505 0.000000 6.106338 6.196391 8.576394 8.268921 7.579292 9.626641 8.386074 9.563248 9.615830 10.909490 10.765317 9.170075 8.363502 10.606450 9.535529 10.584741 5.413871 3.923388 3.439079 3.441811 2.180779 2.180540 1.095884 7.776949 7.869783 9.258570 9.964662 11.536945 11.580256 11.733865 8.483380 10.035513 9.635445 7.610128 11.535167 9.757789 11.507750 4.356808 4.353295 2.512031 2.510285 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3967013 0.1629872 0.1287366</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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 15576 NPrTT= 79941 LenC2= 13455 LenP2D= 42546.</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= 268 RedAO= T EigKep= 5.32D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42.</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">-977.014001742379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.137250959701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123249217322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.213275293790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076024334089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-976.560188167263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.653087126527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.333398953225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.773210785962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.388326029810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054927076585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390812847884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002486818074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390820433601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007585717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390883298914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062865313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390980546182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097247269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390979957195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000588987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390981120076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001162881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390981188426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390981277621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390981280860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390981281078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390981281146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.390981281143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-977.390981281</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">9.740589905519e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.002778252122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.188305734741e+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=659644823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   939524096 MDV=   289611694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611694 LenY=   289539429</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=  36046 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">4.07774560e-01 4.31551449e-01 -2.39134223e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012331752 0.025598599 -0.005459683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010775247 -0.035287635 0.024048657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002497345 -0.007776005 0.000921516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001696134 -0.013260896 0.001518605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033399552 -0.004590227 -0.004842572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002085209 0.010037973 0.003899247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009750270 0.004732040 0.003110749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004583048 -0.013862327 -0.001653425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002679331 0.002079074 -0.008348527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004672379 -0.002504209 -0.000831367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003357704 -0.012996456 -0.002939543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002482426 -0.001912485 0.006053075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008289441 0.003176793 0.005153013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011820177 0.006038568 -0.004636748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490970 0.012188099 0.001372251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006756558 0.007048048 -0.001683574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037159264 0.013971648 -0.011605796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034965792 -0.004609781 0.007299903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015750443 -0.018751173 -0.006186372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009027261 0.027026237 -0.000391846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007329653 -0.009699913 -0.003534531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003289707 0.012112038 0.001367975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012173690 0.004313995 -0.004161049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005976554 0.003836402 -0.003829614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002662164 -0.008754323 0.006597790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003428403 0.003150566 -0.006171944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001754699 -0.003564154 0.005356426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004150072 -0.005936760 -0.005339705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006536391 -0.005113279 0.004827593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008539319 0.002697766 -0.000700127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006151006 0.004023614 0.000108556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013340602 0.003726044 0.005383586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376902 -0.006065375 -0.002076440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006597825 0.001830741 0.002589645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005486357 -0.002976421 -0.003615205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573043 0.006157826 0.000974209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004236790 0.004593911 -0.001394525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005192726 -0.004454687 0.002129447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006830956 -0.000020228 0.000713531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004145076 -0.004371241 -0.002185685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001827296 0.006288155 0.000243319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006098756 0.001879438 -0.002080813</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037159264</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009673071</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">-977.423954151865</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.424004822292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050670427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.424003936269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000886022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.424005146152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001209882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.424005252653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.424005274386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.424005276354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.424005276411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.424005276417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-977.424005276</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">9.724810560282e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.912494720166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.144033223274e+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=659644823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237322 IEndB=      237322 NGot=   939524096 MDV=   289611694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611694 LenY=   289539429</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=  36046 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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.803718 -18.757755 -13.985784 -10.027525 -9.963635 -9.932371 -9.927967 -9.919560 -9.918263 -9.916521 -9.915928 -9.915873 -9.915846 -9.915551 -9.915090 -9.910710 -9.909906 -9.909649 -9.909082 -9.907547 -9.903128 -9.900287 -9.899260 -1.004217 -0.928662 -0.844983 -0.795977 -0.787148 -0.739466 -0.719197 -0.699829 -0.685186 -0.683588 -0.655322 -0.643600 -0.624563 -0.586908 -0.572299 -0.557320 -0.548267 -0.533711 -0.519533 -0.504652 -0.485528 -0.475289 -0.453842 -0.439894 -0.434123 -0.431039 -0.411945 -0.407153 -0.402133 -0.399321 -0.393586 -0.390745 -0.383016 -0.381856 -0.381426 -0.368820 -0.362212 -0.345174 -0.344259 -0.340232 -0.329570 -0.325181 -0.321877 -0.317672 -0.314597 -0.309615 -0.304775 -0.302405 -0.294124 -0.290537 -0.257531 -0.253014 -0.237023 -0.235378 -0.233990 -0.223116 -0.192876 -0.155730 -0.085926 -0.062534 -0.045585 -0.043858 0.003677 0.013330 0.059200 0.079903 0.090509 0.096864 0.099152 0.102895 0.105122 0.111528 0.113402 0.119943 0.125388 0.127152 0.129740 0.134804 0.141277 0.142409 0.143550 0.154164 0.161105 0.161321 0.166876 0.168807 0.177864 0.181992 0.196408 0.199253 0.202394 0.205822 0.206873 0.212751 0.220344 0.229062 0.238952 0.240420 0.244611 0.249198 0.256562 0.261124 0.266197 0.270025 0.276830 0.278193 0.279935 0.285650 0.291232 0.296211 0.309146 0.312014 0.320617 0.322629 0.327709 0.330757 0.339438 0.343482 0.349860 0.351137 0.358001 0.362285 0.364241 0.367365 0.369810 0.377847 0.381080 0.382220 0.388930 0.393192 0.397050 0.401422 0.404108 0.408510 0.413913 0.419583 0.419997 0.422463 0.434190 0.439431 0.444427 0.447290 0.462724 0.471450 0.474067 0.479599 0.489325 0.503081 0.511365 0.514080 0.525046 0.531933 0.541670 0.542452 0.552353 0.585961 0.590208 0.606252 0.611603 0.617589 0.622164 0.630650 0.632375 0.648934 0.660389 0.673032 0.690998 0.692767 0.710864 0.735688 0.754380 0.768561 0.777527 0.788678 0.805368 0.829630 0.854353 0.867395 0.883028 0.894052 0.906090 0.916635 0.931142 0.943471 0.950212 0.952212 0.963721 0.968719 0.981988 0.988740 0.996561 1.025792 1.036412 1.046499 1.049897 1.056723 1.086308 1.104853 1.119175 1.123358 1.141219 1.145157 1.159713 1.177727 1.186638 1.198386 1.202088 1.235241 1.252565 1.258756 1.276501 1.296674 1.308657 1.331487 1.369654 1.418618 1.458935 1.483621 1.511583 1.597930 1.721029 1.823737 22.274071 22.330990 22.479326 22.495379 22.546599 22.547719 22.573517 22.582992 22.584607 22.617202 22.635100 22.644494 22.658839 22.673297 22.691011 22.708724 22.715432 22.764237 22.766797 22.804352 31.563018 41.529641 41.573545</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.115184 29.116943 22.049044 15.956156 15.956826 15.956511 15.953545 15.956214 15.958456 15.954359 15.952226 15.954784 15.956113 15.955398 15.952015 15.955949 15.955877 15.954876 15.954622 15.952676 15.955889 15.957559 15.957238 2.474818 2.786538 1.661939 1.536451 1.510946 1.544926 1.553779 1.620397 1.603626 1.621616 1.631126 1.653053 1.504759 1.599788 1.511237 1.501124 1.527753 1.562689 1.536140 1.486397 1.206061 1.253626 1.152138 1.416413 1.238929 1.394458 1.606976 1.337176 1.353424 1.391040 1.351473 1.595571 1.250136 1.394496 1.354469 1.323813 1.348094 1.172202 1.390779 1.161109 1.169904 1.260080 1.329129 1.333503 1.540825 1.439136 1.469129 1.360497 1.749299 1.526151 1.627011 1.722099 1.336078 1.199734 1.981658 1.636580 1.270060 1.779712 1.787122 1.376931 1.391659 1.480804 1.919268 1.500467 2.154885 1.214970 1.352235 1.453357 1.334614 1.447795 1.713944 1.330033 1.182149 1.331226 1.151021 1.153826 1.275356 1.261721 1.445673 1.217762 1.587027 1.425811 1.290671 1.325275 1.397828 1.853160 1.220997 1.419195 1.740683 1.421821 1.371431 1.256550 1.253631 1.491311 1.222299 1.451582 1.411334 1.729289 1.674314 1.351286 1.473001 1.234046 1.391769 1.376479 1.461718 1.488683 1.644204 1.418367 1.591674 1.382271 1.513791 1.794096 1.412419 1.550949 1.418178 1.789918 1.916795 1.549265 1.824775 1.713954 1.706351 1.630503 1.822285 1.511117 1.787526 2.206846 1.822797 1.776249 1.786185 1.798924 1.770355 1.902445 1.988790 1.727113 1.928360 1.948636 1.873338 2.101342 1.885579 2.152607 2.008273 1.802609 2.232374 2.039982 1.853902 2.035361 1.768729 2.137193 2.109765 1.932171 1.953116 2.202374 1.774113 2.331314 2.357136 1.857395 2.156793 2.155117 2.469056 3.023841 2.726438 2.355699 2.152444 2.215546 2.071938 2.310856 2.453510 2.552062 2.804634 2.233557 2.470473 2.686838 2.403880 2.521754 2.435397 2.586016 2.502386 2.672714 2.826083 2.914881 2.899047 2.831016 2.797688 2.946915 2.940169 2.751687 2.937805 2.864933 2.936501 2.896283 2.953425 3.054634 2.974928 2.897799 2.995568 2.720887 2.708822 2.763903 2.623535 2.720897 2.596251 2.754165 2.721047 2.650159 2.719763 2.726580 2.931006 3.048974 2.776886 3.025747 2.785024 2.824835 2.812006 2.860017 2.960974 3.234277 2.897971 2.916165 3.408282 3.826757 5.010635 5.244392 57.409965 57.409738 57.408482 57.408727 57.405585 57.401051 57.408310 57.401061 57.401710 57.400293 57.409789 57.395055 57.390901 57.396908 57.401620 57.393379 57.386539 57.398871 57.384290 57.383441 80.071962 105.848104 105.839172</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.724810560282D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4495.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-20T08:57:46.000+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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.247499 -0.188651 -0.026570 -0.297470 -0.210363 0.362359 0.270888 0.096952 -0.465396 -0.451996 -0.443475 -0.694057 -0.411013 -0.400786 -0.244771 -0.235110 0.197882 0.250551 -0.381887 -0.352571 -0.230341 -0.233404 -0.233849 0.272447 0.267710 0.225577 0.233849 0.218485 0.228175 0.238336 0.254133 0.204116 0.226450 0.251626 0.247786 0.232321 0.232254 0.270578 0.259828 0.236557 0.234500 0.235847</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.93237 -9.92797 -9.91956 -9.91826 -9.91652 -9.91593 -9.91587 -9.91585 -9.91555 -9.91509 -9.91071 -9.90991 -9.90965 -9.90908 -9.90755 -9.90313 -9.90029 -9.89926 -1.00422 -0.92866 -0.84498 -0.79598 -0.78715 -0.73947 -0.71920 -0.69983 -0.68519 -0.68359 -0.65532 -0.64360 -0.62456 -0.58691 -0.57230 -0.55732 -0.54827 -0.53371 -0.51953 -0.50465 -0.48553 -0.47529 -0.45384 -0.43989 -0.43412 -0.43104 -0.41194 -0.40715 -0.40213 -0.39932 -0.39359 -0.39075 -0.38302 -0.38186 -0.38143 -0.36882 -0.36221 -0.34517 -0.34426 -0.34023 -0.32957 -0.32518 -0.32188 -0.31767 -0.31460 -0.30962 -0.30477 -0.30240 -0.29412 -0.29054 -0.25753 -0.25301 -0.23702 -0.23538 -0.23399 -0.22312 -0.19288 -0.15573</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.08593 -0.06253 -0.04559 -0.04386 0.00368 0.01333 0.05920 0.07990 0.09051 0.09686 0.09915 0.10290 0.10512 0.11153 0.11340 0.11994 0.12539 0.12715 0.12974 0.13480 0.14128 0.14241 0.14355 0.15416 0.16110 0.16132 0.16688 0.16881 0.17786 0.18199 0.19641 0.19925 0.20239 0.20582 0.20687 0.21275 0.22034 0.22906 0.23895 0.24042 0.24461 0.24920 0.25656 0.26112 0.26620 0.27002 0.27683 0.27819 0.27993 0.28565 0.29123 0.29621 0.30915 0.31201 0.32062 0.32263 0.32771 0.33076 0.33944 0.34348 0.34986 0.35114 0.35800 0.36229 0.36424 0.36736 0.36981 0.37785 0.38108 0.38222 0.38893 0.39319 0.39705 0.40142 0.40411 0.40851 0.41391 0.41958 0.42000 0.42246 0.43419 0.43943 0.44443 0.44729 0.46272 0.47145 0.47407 0.47960 0.48933 0.50308 0.51136 0.51408 0.52505 0.53193 0.54167 0.54245 0.55235 0.58596 0.59021 0.60625 0.61160 0.61759 0.62216 0.63065 0.63238 0.64893 0.66039 0.67303 0.69100 0.69277 0.71086 0.73569 0.75438 0.76856 0.77753 0.78868 0.80537 0.82963 0.85435 0.86739 0.88303 0.89405 0.90609 0.91663 0.93114 0.94347 0.95021 0.95221 0.96372 0.96872 0.98199 0.98874 0.99656 1.02579 1.03641 1.04650 1.04990 1.05672 1.08631 1.10485 1.11918 1.12336 1.14122 1.14516 1.15971 1.17773 1.18664 1.19839 1.20209 1.23524 1.25256 1.25876 1.27650 1.29667 1.30866 1.33149 1.36965 1.41862 1.45894 1.48362 1.51158 1.59793 1.72103 1.82374 22.27407 22.33099 22.47933 22.49538 22.54660 22.54772 22.57352 22.58299 22.58461 22.61720 22.63510 22.64449 22.65884 22.67330 22.69101 22.70872 22.71543 22.76424 22.76680 22.80435 31.56302 41.52964 41.57355</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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>
                        </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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="268">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="268">1.13239 0.85926 0.94633 0.91867 0.97767 1.22604 1.21371 0.17907 0.43640 0.40666 1.13252 0.85916 0.97316 0.86319 1.29788 1.03868 1.04173 0.44570 0.33592 0.27548 1.15939 0.83086 0.83101 0.75491 1.18785 0.90628 0.91601 0.38940 0.07664 0.01761 1.17434 0.81391 0.72621 0.64193 0.87831 0.81184 0.91416 0.07831 0.02861 0.19670 1.17439 0.81379 0.73659 0.64495 0.70640 0.90715 0.95046 -0.01813 0.13651 0.15996 1.17438 0.81377 0.75123 0.39222 0.90812 0.89716 0.78499 -0.17228 -0.04422 0.18391 1.17435 0.81374 0.75142 0.43975 0.89155 0.90989 0.79786 -0.12561 -0.08124 0.14404 1.17435 0.81372 0.75295 0.46534 0.91082 0.91053 0.78977 -0.10071 -0.02751 0.17911 1.17435 0.81418 0.73209 0.63335 0.83594 0.90676 0.87903 0.09875 0.21124 0.16314 1.17427 0.81424 0.72278 0.63916 0.88130 0.87224 0.91711 0.09383 0.11897 0.20168 1.17439 0.81408 0.74154 0.58555 0.93516 0.88848 0.76934 0.15421 0.09135 0.25502 1.17426 0.81432 0.72985 0.71630 0.94801 0.93085 0.80668 0.22425 0.22866 0.10960 1.17437 0.81401 0.75069 0.56854 0.92607 0.91235 0.78156 0.19451 0.05836 0.23680 1.17436 0.81403 0.75009 0.55650 0.91974 0.90801 0.78926 0.18353 0.06692 0.22935 1.17442 0.81415 0.75559 0.52547 0.89386 0.92869 0.77792 -0.00555 0.14904 0.22253 1.17442 0.81414 0.75602 0.52584 0.90753 0.91760 0.77473 0.08178 0.06982 0.20524 1.17462 0.81383 0.80714 0.22702 0.87640 0.76269 0.80943 0.04603 0.13556 0.11206 1.17434 0.81389 0.75317 0.48306 0.89073 0.84038 0.88072 -0.07333 0.08980 -0.05640 1.17441 0.81401 0.75593 0.55639 0.91383 0.80586 0.88337 0.02909 0.20768 0.19797 1.17441 0.81399 0.75541 0.56833 0.94936 0.79594 0.85752 0.11462 0.18413 0.12957 1.17441 0.81415 0.75547 0.52422 0.93304 0.80943 0.86412 0.09419 0.17219 0.08227 1.17441 0.81414 0.75546 0.52048 0.91086 0.81552 0.87946 -0.04875 0.21338 0.18544 1.17445 0.81415 0.75970 0.52566 0.93754 0.79608 0.85855 0.12142 0.15480 0.08039 0.51090 0.22025 0.50613 0.22826 0.51639 0.25947 0.51656 0.25465 0.50910 0.27573 0.51065 0.26543 0.51550 0.25461 0.51079 0.21655 0.51080 0.28727 0.51334 0.26634 0.51444 0.23307 0.51578 0.24360 0.51568 0.25648 0.51582 0.25771 0.51053 0.21985 0.51175 0.21555 0.51537 0.25142 0.51540 0.25331 0.51544 0.25248</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.296202 -0.263422 -0.069973 -0.264311 -0.212078 0.310722 0.284236 0.131632 -0.448830 -0.435578 -0.409119 -0.682798 -0.417262 -0.391799 -0.236116 -0.227123 0.235228 0.203638 -0.338542 -0.343285 -0.223500 -0.220398 -0.222732 0.268850 0.265609 0.224140 0.228792 0.215171 0.223919 0.229898 0.272663 0.201929 0.220315 0.252489 0.240619 0.227844 0.226473 0.269619 0.272699 0.233208 0.231291 0.232087</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">2.78167241e-01 2.82750320e-01 -5.87704806e-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">0.7070 0.7187 -1.4938</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8022</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.2730 -125.5298 -136.1955</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4516 1.1860 0.6615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3931 -1.8637 -12.5294 -5.4516 1.1860 0.6615</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-87.1856 20.4125 -35.4129 37.0890 7.1022 -30.9450 -14.5981 2.2912 -2.3296 17.6602</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6737.5571 -2756.6886 -779.6811 148.6779 15.4123 139.1616 -26.2769 55.4862 -75.9145 -1728.5654 -1433.7239 -624.1619 -116.4051 19.8990 -20.2490</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">-977.4240053</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.831E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.017E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.7009,-1.3855877,-9.3153123,-4.0531475,0.8817657,0.4917887</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2781672 0.2827503 -0.5877048</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="-0.80688529"
                        y3="0.338235"
                        z3="0.08963771">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000108206 -0.000150964 0.000054460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009452 -0.000095477 0.000137952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027005 -0.000014532 0.000060845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001253 0.000078439 -0.000020507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000127869 0.000057970 -0.000083634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056122 -0.000055164 -0.000005170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000052202 0.000037532 0.000037134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005898 -0.000025467 0.000005426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007812 0.000004288 -0.000017938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003924 -0.000002292 0.000008240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018412 -0.000022108 -0.000007820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031298 0.000027862 0.000001115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000042870 -0.000008776 0.000001530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014174 0.000020019 -0.000003372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000022979 0.000005384 -0.000009902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019349 -0.000000867 -0.000002974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000051172 0.000199366 -0.000145526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000046338 -0.000040377 0.000005160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000044947 -0.000039710 0.000009456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000031066 0.000043079 -0.000002219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000762 0.000010454 0.000003550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002514 -0.000012634 0.000001687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003197 0.000000327 -0.000003141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006115 -0.000015005 -0.000007338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000045472 -0.000021394 -0.000003677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015319 0.000007301 0.000005303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004898 -0.000003170 0.000002814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013106 -0.000002459 0.000001099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003126 -0.000000711 -0.000000746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001995 0.000019037 0.000005530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000013070 0.000019693 0.000004012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002305 -0.000008261 -0.000003341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010805 -0.000009198 -0.000008372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003539 0.000002152 -0.000008417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006169 -0.000001849 -0.000004661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001855 0.000004728 -0.000003269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000267 0.000004769 -0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000013708 0.000012086 0.000005453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000017513 -0.000021777 -0.000007223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000005157 -0.000011903 -0.000002472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001661 0.000008599 0.000004250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001263 0.000001011 -0.000002825</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.65399761"
                        y3="-0.95824431"
                        z3="1.84432538"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.1149757"
                        y3="-2.41484728"
                        z3="-0.13568843"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.27670571"
                        y3="-0.97119747"
                        z3="-0.41272219"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58121366"
                        y3="0.04407135"
                        z3="0.53612356"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.74748257"
                        y3="-0.49361353"
                        z3="-0.4287976"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.45519792"
                        y3="1.28252166"
                        z3="0.43647981"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7388548"
                        y3="0.9380233"
                        z3="-0.07901561"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9963806"
                        y3="-3.15621379"
                        z3="-1.08138087"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.51759923"
                        y3="-2.83423522"
                        z3="-0.92918921"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.77100065"
                        y3="-1.35794234"
                        z3="-0.6655146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.28914676"
                        y3="-2.8218839"
                        z3="1.27802044"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1589525"
                        y3="2.59756699"
                        z3="0.83428572"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.74215382"
                        y3="1.92783045"
                        z3="-0.19521639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.16546143"
                        y3="3.58687804"
                        z3="0.7127652"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44741128"
                        y3="3.25066381"
                        z3="0.20614872"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.84623518"
                        y3="-0.25833518"
                        z3="0.8182856"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.18233492"
                        y3="0.05874842"
                        z3="0.23686301"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.33065999"
                        y3="-0.47175219"
                        z3="0.88053285"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.32792846"
                        y3="0.86348678"
                        z3="-0.92318189"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.6153298"
                        y3="-0.1986619"
                        z3="0.36886362"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.61614882"
                        y3="1.1346067"
                        z3="-1.43062697"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.7605262"
                        y3="0.60532398"
                        z3="-0.78732647"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84787367"
                        y3="-0.78085621"
                        z3="-1.4204286"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.52066923"
                        y3="-0.32925996"
                        z3="1.57516274"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.67292707"
                        y3="-2.89286209"
                        z3="-2.10740875"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.82337243"
                        y3="-4.2397806"
                        z3="-0.94939938"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.05113311"
                        y3="-3.15694964"
                        z3="-1.84658703"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.95986261"
                        y3="-3.4281303"
                        z3="-0.10110095"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.8156719"
                        y3="-1.01959562"
                        z3="-0.61419351"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.45256193"
                        y3="-2.43048444"
                        z3="1.88196239"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.25127036"
                        y3="-2.49390903"
                        z3="1.73973382"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.24308688"
                        y3="-3.9243834"
                        z3="1.32844507"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.16702302"
                        y3="2.85242758"
                        z3="1.22249891"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.72866473"
                        y3="1.67981598"
                        z3="-0.60256125"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.95447793"
                        y3="4.61985437"
                        z3="1.01096736"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.21378636"
                        y3="4.02925829"
                        z3="0.11866656"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.19220916"
                        y3="-1.09136465"
                        z3="1.77267275"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.43504776"
                        y3="1.26433326"
                        z3="-1.41054278"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.50052356"
                        y3="-0.60930947"
                        z3="0.86631676"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.72973744"
                        y3="1.75556677"
                        z3="-2.32584084"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.75945371"
                        y3="0.81729982"
                        z3="-1.18503463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H19NO2/c1-21-13-7-12-16-15-10-5-6-11-17(15)19(18(16)21)23-20(22)14-8-3-2-4-9-14/h2-6,8-12,18-19H,7,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,21,22,16,15,10,19,20,14,13,11,9,18,8,6,7,4,5,17,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,22.1/rA:42OO1NCCC3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6s7;s3;s9;s6s10;s3;s7;s8;s13;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000054555</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H19NO2)]</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="-0.80689"
                        y3="0.33824"
                        z3="0.08964"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6540"
                        y3="-0.95824"
                        z3="1.84433"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.11498"
                        y3="-2.41485"
                        z3="-0.13569"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.27671"
                        y3="-0.9712"
                        z3="-0.41272"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58121"
                        y3="0.04407"
                        z3="0.53612"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.74748"
                        y3="-0.49361"
                        z3="-0.4288"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4552"
                        y3="1.28252"
                        z3="0.43648"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.73886"
                        y3="0.93802"
                        z3="-0.07902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.99638"
                        y3="-3.15621"
                        z3="-1.08138"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.5176"
                        y3="-2.83424"
                        z3="-0.92919"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.7710"
                        y3="-1.35794"
                        z3="-0.66552"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.28915"
                        y3="-2.82188"
                        z3="1.27802"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.15895"
                        y3="2.59757"
                        z3="0.83429"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.74215"
                        y3="1.92783"
                        z3="-0.19522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.16546"
                        y3="3.58688"
                        z3="0.71277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44741"
                        y3="3.25066"
                        z3="0.20615"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.84624"
                        y3="-0.25834"
                        z3="0.81829"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.18234"
                        y3="0.05875"
                        z3="0.23686"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.33066"
                        y3="-0.47175"
                        z3="0.88053"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.32793"
                        y3="0.86349"
                        z3="-0.92318"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.61533"
                        y3="-0.19866"
                        z3="0.36886"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.61615"
                        y3="1.13461"
                        z3="-1.43063"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.76053"
                        y3="0.60532"
                        z3="-0.78733"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84787"
                        y3="-0.78086"
                        z3="-1.42043"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.52067"
                        y3="-0.32926"
                        z3="1.57516"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.67293"
                        y3="-2.89286"
                        z3="-2.10741"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.82337"
                        y3="-4.23978"
                        z3="-0.9494"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.05113"
                        y3="-3.15695"
                        z3="-1.84659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.95986"
                        y3="-3.42813"
                        z3="-0.1011"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.81567"
                        y3="-1.0196"
                        z3="-0.61419"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.45256"
                        y3="-2.43048"
                        z3="1.88196"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.25127"
                        y3="-2.49391"
                        z3="1.73973"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.24309"
                        y3="-3.92438"
                        z3="1.32845"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.16702"
                        y3="2.85243"
                        z3="1.2225"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.72867"
                        y3="1.67982"
                        z3="-0.60256"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.95448"
                        y3="4.61985"
                        z3="1.01097"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.21379"
                        y3="4.02926"
                        z3="0.11867"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.19221"
                        y3="-1.09137"
                        z3="1.77267"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.43505"
                        y3="1.26433"
                        z3="-1.41054"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.50052"
                        y3="-0.60931"
                        z3="0.86632"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.72974"
                        y3="1.75557"
                        z3="-2.32584"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.75945"
                        y3="0.8173"
                        z3="-1.18504"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 20 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</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/C20H19NO2/c1-21-13-7-12-16-15-10-5-6-11-17(15)19(18(16)21)23-20(22)14-8-3-2-4-9-14/h2-6,8-12,18-19H,7,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,21,22,16,15,10,19,20,14,13,11,9,18,8,6,7,4,5,17,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,22.1/rA:42OO1NCCC3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6s7;s3;s9;s6s10;s3;s7;s8;s13;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/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-17712.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=000054555-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">000054555</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000435 0.000080 0.037730 0.014045</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">-5.805486e-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">1818.5564351488</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-0.806885"
                                 y3="0.338235"
                                 z3="0.089638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.653998"
                                 y3="-0.958244"
                                 z3="1.844325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.114976"
                                 y3="-2.414847"
                                 z3="-0.135688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.276706"
                                 y3="-0.971197"
                                 z3="-0.412722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.581214"
                                 y3="0.044071"
                                 z3="0.536124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.747483"
                                 y3="-0.493614"
                                 z3="-0.428798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.455198"
                                 y3="1.282522"
                                 z3="0.43648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.738855"
                                 y3="0.938023"
                                 z3="-0.079016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.996381"
                                 y3="-3.156214"
                                 z3="-1.081381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.517599"
                                 y3="-2.834235"
                                 z3="-0.929189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.771001"
                                 y3="-1.357942"
                                 z3="-0.665515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.289147"
                                 y3="-2.821884"
                                 z3="1.27802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.158952"
                                 y3="2.597567"
                                 z3="0.834286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.742154"
                                 y3="1.92783"
                                 z3="-0.195216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.165461"
                                 y3="3.586878"
                                 z3="0.712765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.447411"
                                 y3="3.250664"
                                 z3="0.206149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.846235"
                                 y3="-0.258335"
                                 z3="0.818286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.182335"
                                 y3="0.058748"
                                 z3="0.236863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.33066"
                                 y3="-0.471752"
                                 z3="0.880533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.327928"
                                 y3="0.863487"
                                 z3="-0.923182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.61533"
                                 y3="-0.198662"
                                 z3="0.368864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.616149"
                                 y3="1.134607"
                                 z3="-1.430627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.760526"
                                 y3="0.605324"
                                 z3="-0.787326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.847874"
                                 y3="-0.780856"
                                 z3="-1.420429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.520669"
                                 y3="-0.32926"
                                 z3="1.575163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.672927"
                                 y3="-2.892862"
                                 z3="-2.107409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.823372"
                                 y3="-4.239781"
                                 z3="-0.949399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.051133"
                                 y3="-3.15695"
                                 z3="-1.846587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.959863"
                                 y3="-3.42813"
                                 z3="-0.101101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.815672"
                                 y3="-1.019596"
                                 z3="-0.614194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.452562"
                                 y3="-2.430484"
                                 z3="1.881962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.25127"
                                 y3="-2.493909"
                                 z3="1.739734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.243087"
                                 y3="-3.924383"
                                 z3="1.328445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.167023"
                                 y3="2.852428"
                                 z3="1.222499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.728665"
                                 y3="1.679816"
                                 z3="-0.602561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.954478"
                                 y3="4.619854"
                                 z3="1.010967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.213786"
                                 y3="4.029258"
                                 z3="0.118667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.192209"
                                 y3="-1.091365"
                                 z3="1.772673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.435048"
                                 y3="1.264333"
                                 z3="-1.410543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.500524"
                                 y3="-0.609309"
                                 z3="0.866317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.729737"
                                 y3="1.755567"
                                 z3="-2.325841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.759454"
                                 y3="0.8173"
                                 z3="-1.185035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19NO2/c1-21-13-7-12-16-15-10-5-6-11-17(15)19(18(16)21)23-20(22)14-8-3-2-4-9-14/h2-6,8-12,18-19H,7,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,21,22,16,15,10,19,20,14,13,11,9,18,8,6,7,4,5,17,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,22.1/rA:42OO1NCCC3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6s7;s3;s9;s6s10;s3;s7;s8;s13;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.340381 0.000000 3.365083 3.702615 0.000000 2.511639 3.699115 1.478861 0.000000 1.487515 2.777084 2.604325 1.553958 0.000000 3.687042 4.975541 2.538135 1.546457 2.431646 0.000000 2.475681 4.082911 3.756816 2.415006 1.519058 2.360798 0.000000 3.600064 5.156765 3.725846 2.427830 2.415153 1.473773 1.425549 0.000000 4.630417 5.168761 1.490247 2.395691 3.854977 2.842439 4.722198 4.280044 0.000000 5.459280 6.160936 2.564786 2.959603 4.365105 2.514354 4.802732 3.944511 1.562350 0.000000 4.940072 5.990799 2.907273 2.536727 3.685691 1.360400 3.680949 2.584717 2.560469 1.520913 0.000000 3.973909 3.529300 1.481413 2.506752 3.043892 3.234318 4.193079 4.252070 2.485705 3.136546 3.475637 0.000000 3.086033 4.645068 5.105593 3.782191 2.634962 3.697866 1.405473 2.466637 6.121851 6.178797 4.971746 5.439145 0.000000 4.827184 6.450396 5.075870 3.811837 3.751659 2.628178 2.458786 1.414153 5.447983 4.823526 3.319384 5.545038 2.860307 0.000000 4.447112 6.043743 6.151755 4.778353 3.884910 4.276953 2.427110 2.823496 6.979745 6.764243 5.378537 6.493048 1.416532 2.462282 0.000000 5.157020 6.813435 6.136377 4.787387 4.313491 3.861693 2.809902 2.435504 6.694125 6.190308 4.701463 6.533211 2.461328 1.413456 1.418836 0.000000 1.402523 1.256815 3.785417 3.431663 2.462432 4.765797 3.663260 4.822808 5.174180 6.201584 5.913048 4.075998 4.145791 6.085770 5.557922 6.380476 0.000000 2.396362 2.440086 4.972358 4.622315 3.775457 5.992575 4.800436 5.994447 6.236413 7.390409 7.153333 5.419982 5.064513 7.185312 6.424415 7.358179 1.491227 0.000000 3.701160 2.886189 5.870543 5.776202 4.950878 7.198259 6.062245 7.272293 7.147509 8.393544 8.295330 6.104371 6.289571 8.490321 7.661606 8.649252 2.494351 1.419293 0.000000 2.767192 3.712121 5.577366 4.982900 4.252341 6.244738 4.990247 6.125686 6.673177 7.780387 7.442844 6.304334 5.121310 7.186711 6.345904 7.271810 2.546882 1.419333 2.457992 0.000000 4.846377 4.294892 7.103736 6.979101 6.203552 8.405944 7.224323 8.443048 8.293881 9.593830 9.514046 7.441751 7.343460 9.612630 8.659636 9.698330 3.796264 2.450132 1.409525 2.833682 0.000000 4.178027 4.886683 6.864494 6.340054 5.663035 7.607749 6.353678 7.480747 7.890416 9.064271 8.783079 7.606781 6.373529 8.486264 7.523164 8.495748 3.830185 2.448228 2.829020 1.410858 2.452374 0.000000 5.037754 5.121904 7.537811 7.221384 6.502630 8.586176 7.350032 8.535331 8.625847 9.896176 9.732382 8.106127 7.380910 9.612520 8.600070 9.631766 4.318052 2.827504 2.446705 2.450028 1.415716 1.415477 0.000000 2.504175 4.116971 2.095669 1.111575 2.140026 2.162026 2.841563 2.886129 2.660141 3.403691 3.073694 3.412059 4.073604 4.149094 5.036234 5.065225 3.541623 4.437808 5.675138 4.515356 6.731532 5.790047 6.781833 0.000000 2.101127 2.279747 2.762225 2.221567 1.105732 3.000262 2.183526 3.043462 4.150496 4.639856 4.079642 2.625267 3.085874 4.313544 4.334191 4.822434 2.485986 3.956493 4.902878 4.740894 6.254814 6.128995 6.775560 3.047060 0.000000 4.627793 5.516102 2.104160 2.592634 4.099473 3.119102 4.894140 4.463884 1.107570 2.189624 2.972701 3.407852 6.250004 5.583660 7.083996 6.800313 5.280618 6.146640 7.129700 6.365619 8.155325 7.498734 8.320826 2.369224 4.632612 0.000000 5.381085 5.537642 2.119985 3.357158 4.701183 3.893427 5.705440 5.329665 1.105201 2.201448 3.489820 2.693923 7.097346 6.503072 8.008521 7.751101 5.695844 6.703855 7.444381 7.251202 8.567540 8.401372 9.000934 3.624587 4.833490 1.782642 0.000000 6.290121 7.141825 3.478349 3.811946 5.288117 3.286790 5.626738 4.649213 2.192612 1.109244 2.170215 4.183779 6.976120 5.355136 7.455552 6.755422 7.091013 8.185630 9.214224 8.453823 10.348923 9.680509 10.561505 4.011023 5.671718 2.406997 2.634462 0.000000 6.078139 6.434318 3.020152 3.651432 4.886461 3.191964 5.362143 4.533723 2.211368 1.110873 2.154045 3.066306 6.710371 5.361209 7.286466 6.705468 6.678596 7.955095 8.856441 8.497393 10.116059 9.804804 10.546356 4.293386 4.923506 3.088990 2.437823 1.768782 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6.974386 7.861833 8.039200 7.643523 5.729795 6.783082 6.924847 4.028117 7.221097 6.032509 7.361405 4.332412 0.000000 5.823967 4.956518 7.890489 7.890007 7.119477 9.338969 8.188852 9.415626 9.081720 10.418106 10.412069 8.108265 8.303773 10.605488 9.629686 10.690960 4.667751 3.442803 2.174266 3.928969 1.095289 3.445006 2.181162 7.697895 7.062439 8.992384 9.260907 11.188735 10.876642 11.420006 7.259037 8.994914 8.436041 7.521082 11.553890 9.942441 11.699219 2.526297 5.022223 0.000000 4.819973 5.849378 7.506650 6.868233 6.271066 8.035322 6.790258 7.841968 8.421101 9.541251 9.203976 8.376624 6.735876 8.737401 7.754391 8.689766 4.717618 3.441090 3.924417 2.174472 3.444520 1.095400 2.180049 6.193784 6.865209 7.915157 8.987882 10.073043 10.359987 10.086927 7.879394 9.128056 9.016111 6.145899 9.614406 8.001072 9.546303 5.019141 2.518865 4.349505 0.000000 6.106339 6.196391 8.576395 8.268921 7.579293 9.626642 8.386075 9.563249 9.615831 10.909491 10.765318 9.170075 8.363502 10.606450 9.535529 10.584741 5.413872 3.923388 3.439079 3.441812 2.180780 2.180540 1.095885 7.776950 7.869783 9.258570 9.964662 11.536945 11.580257 11.733865 8.483381 10.035513 9.635445 7.610128 11.535167 9.757789 11.507750 4.356809 4.353295 2.512032 2.510286 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H19NO2</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="-0.848171"
                                 y3="0.349174"
                                 z3="-0.001785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.650889"
                                 y3="-0.893005"
                                 z3="1.812056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.219628"
                                 y3="-2.305153"
                                 z3="-0.052167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3088"
                                 y3="-0.872211"
                                 z3="-0.406787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.546924"
                                 y3="0.154661"
                                 z3="0.476312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.752347"
                                 y3="-0.318089"
                                 z3="-0.432267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.355557"
                                 y3="1.430871"
                                 z3="0.318389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.662969"
                                 y3="1.128002"
                                 z3="-0.162378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.15261"
                                 y3="-3.048793"
                                 z3="-0.945128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.652311"
                                 y3="-2.637919"
                                 z3="-0.793415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.823456"
                                 y3="-1.137967"
                                 z3="-0.608938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.394572"
                                 y3="-2.624403"
                                 z3="1.38382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.984462"
                                 y3="2.747922"
                                 z3="0.639354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.614109"
                                 y3="2.162322"
                                 z3="-0.321575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.938911"
                                 y3="3.781629"
                                 z3="0.474909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.244051"
                                 y3="3.487414"
                                 z3="0.00253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.864974"
                                 y3="-0.261525"
                                 z3="0.7467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.207404"
                                 y3="-0.048748"
                                 z3="0.133213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.335281"
                                 y3="-0.604054"
                                 z3="0.79194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.378516"
                                 y3="0.682431"
                                 z3="-1.071197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.625043"
                                 y3="-0.428574"
                                 z3="0.251125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.671781"
                                 y3="0.855988"
                                 z3="-1.607727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.795775"
                                 y3="0.302087"
                                 z3="-0.94939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.885152"
                                 y3="-0.760481"
                                 z3="-1.428373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.491152"
                                 y3="-0.164035"
                                 z3="1.533651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.830587"
                                 y3="-2.85962"
                                 z3="-1.987829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.03524"
                                 y3="-4.13124"
                                 z3="-0.755388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.2154"
                                 y3="-2.981231"
                                 z3="-1.685318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.113311"
                                 y3="-3.161116"
                                 z3="0.07133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.847922"
                                 y3="-0.741825"
                                 z3="-0.564349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.529799"
                                 y3="-2.245978"
                                 z3="1.955464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.331216"
                                 y3="-2.220597"
                                 z3="1.837765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.406142"
                                 y3="-3.72338"
                                 z3="1.494649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.025076"
                                 y3="2.970094"
                                 z3="1.001374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.618153"
                                 y3="1.945641"
                                 z3="-0.703138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.669308"
                                 y3="4.816565"
                                 z3="0.713025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.969375"
                                 y3="4.300013"
                                 z3="-0.119045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.177206"
                                 y3="-1.165674"
                                 z3="1.718545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.50111"
                                 y3="1.103316"
                                 z3="-1.569642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.494403"
                                 y3="-0.858268"
                                 z3="0.760277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.805057"
                                 y3="1.420115"
                                 z3="-2.537188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.798645"
                                 y3="0.438173"
                                 z3="-1.369742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19NO2/c1-21-13-7-12-16-15-10-5-6-11-17(15)19(18(16)21)23-20(22)14-8-3-2-4-9-14/h2-6,8-12,18-19H,7,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,21,22,16,15,10,19,20,14,13,11,9,18,8,6,7,4,5,17,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.3,22.1/rA:42OO1NCCC3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6s7;s3;s9;s6s10;s3;s7;s8;s13;s14s15;s1s2;s17;s18;s18;s19;s20;s21s22;s4;s5;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3967013 0.1629872 0.1287366</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= 15576 NPrTT= 79941 LenC2= 13455 LenP2D= 42546.</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= 268 RedAO= T EigKep= 5.32D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42.</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">-977.085226455735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.192788138615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107561682880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.229417124754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036628986139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-976.749796120989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.479621003766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.382938880682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.633142759693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.420320502658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037381621976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423760052919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003439550261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423867911676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107858757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423908766145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040854469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423913411132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004644986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423990500859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077089727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423991030624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000529765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423990906282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423991364983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423991419713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423991421027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423991421137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.423991421142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-977.423991421</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">9.724811786452e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.912494916860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.144033311645e+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=659645267.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237766 IEndB=      237766 NGot=   939524096 MDV=   289611250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611250 LenY=   289538985</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=  36046 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523404 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=659419953.</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= 36046 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.56D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.38D+02 3.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 4.67D-01 4.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.37D-04 8.56D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.98D-08 1.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 6.45D-12 2.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.71D-15 3.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 602 with 129 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 233.03 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">298.327 -6.708 242.747 -8.496 -8.212 158.028</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">513.474 -33.807 446.976 -29.345 -38.094 319.872</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">PT4603.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-20T09:17:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.80372 -18.75776 -13.98579 -10.02753 -9.96363 -9.93236 -9.92796 -9.91956 -9.91827 -9.91652 -9.91593 -9.91587 -9.91585 -9.91555 -9.91509 -9.91071 -9.90990 -9.90964 -9.90908 -9.90754 -9.90312 -9.90029 -9.89926 -1.00422 -0.92866 -0.84499 -0.79598 -0.78714 -0.73946 -0.71920 -0.69983 -0.68519 -0.68359 -0.65532 -0.64360 -0.62457 -0.58691 -0.57230 -0.55732 -0.54827 -0.53371 -0.51953 -0.50465 -0.48553 -0.47529 -0.45384 -0.43989 -0.43412 -0.43104 -0.41195 -0.40715 -0.40213 -0.39932 -0.39359 -0.39075 -0.38302 -0.38186 -0.38143 -0.36882 -0.36221 -0.34518 -0.34426 -0.34023 -0.32957 -0.32518 -0.32188 -0.31768 -0.31460 -0.30961 -0.30477 -0.30241 -0.29412 -0.29054 -0.25753 -0.25301 -0.23702 -0.23538 -0.23399 -0.22311 -0.19287 -0.15573</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.08593 -0.06253 -0.04558 -0.04385 0.00368 0.01333 0.05920 0.07991 0.09051 0.09687 0.09915 0.10290 0.10512 0.11153 0.11340 0.11994 0.12539 0.12716 0.12974 0.13480 0.14128 0.14241 0.14355 0.15416 0.16111 0.16132 0.16688 0.16881 0.17787 0.18199 0.19641 0.19924 0.20240 0.20582 0.20688 0.21276 0.22035 0.22907 0.23896 0.24043 0.24461 0.24918 0.25656 0.26113 0.26620 0.27003 0.27682 0.27821 0.27993 0.28565 0.29123 0.29622 0.30914 0.31201 0.32063 0.32263 0.32771 0.33076 0.33944 0.34349 0.34986 0.35115 0.35800 0.36229 0.36425 0.36737 0.36981 0.37787 0.38107 0.38223 0.38894 0.39320 0.39704 0.40142 0.40410 0.40852 0.41390 0.41958 0.42000 0.42247 0.43419 0.43944 0.44442 0.44727 0.46272 0.47146 0.47407 0.47960 0.48932 0.50308 0.51138 0.51406 0.52509 0.53194 0.54167 0.54246 0.55236 0.58595 0.59022 0.60626 0.61162 0.61760 0.62216 0.63066 0.63239 0.64897 0.66033 0.67306 0.69101 0.69277 0.71086 0.73569 0.75440 0.76856 0.77752 0.78866 0.80539 0.82963 0.85436 0.86739 0.88303 0.89406 0.90608 0.91665 0.93114 0.94348 0.95022 0.95220 0.96373 0.96872 0.98200 0.98875 0.99654 1.02577 1.03641 1.04649 1.04987 1.05672 1.08633 1.10487 1.11918 1.12336 1.14122 1.14516 1.15970 1.17774 1.18664 1.19840 1.20208 1.23524 1.25257 1.25876 1.27650 1.29666 1.30866 1.33148 1.36965 1.41860 1.45893 1.48362 1.51159 1.59793 1.72103 1.82376 22.27407 22.33099 22.47932 22.49538 22.54660 22.54772 22.57352 22.58299 22.58461 22.61720 22.63510 22.64449 22.65884 22.67330 22.69102 22.70873 22.71544 22.76424 22.76680 22.80435 31.56301 41.52964 41.57354</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.296228 -0.263378 -0.070024 -0.264172 -0.211827 0.310878 0.284132 0.131550 -0.448887 -0.435526 -0.409167 -0.682862 -0.417185 -0.391823 -0.236112 -0.227099 0.235058 0.203590 -0.338484 -0.343242 -0.223517 -0.220348 -0.222731 0.268808 0.265507 0.224161 0.228781 0.215166 0.223903 0.229899 0.272692 0.201923 0.220322 0.252484 0.240645 0.227843 0.226461 0.269574 0.272678 0.233210 0.231261 0.232086</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.296228 -0.263378 -0.070024 0.004636 0.053679 0.310878 0.284132 0.131550 0.004055 0.003543 -0.179268 0.012075 -0.164701 -0.151178 -0.008269 -0.000638 0.235058 0.203590 -0.068910 -0.070564 0.009694 0.010914 0.009355</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">2.71332125e-01 2.64603668e-01 -5.99081546e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98327336e+02 -6.70760126e+00 2.42747200e+02 -8.49552910e+00 -8.21150066e+00 1.58028189e+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">-5.4759 -1.8316 -0.0006 -0.0003 0.0000 4.7828 25.9019 29.0796 43.1888</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">25.8560 29.0541 43.1666 68.0729 69.4927 100.4776 136.0529 151.7920 159.5772 171.5323 213.5595 231.3096 244.9984 262.2613 280.2817 292.8377 347.7706 382.5513 399.8418 404.0799 437.9476 440.1484 443.8127 474.7458 492.4232 539.5323 543.4403 557.5613 613.7816 617.1362 640.5741 666.7281 673.9170 676.6804 701.0237 737.3134 755.6210 781.9071 783.8597 794.7751 816.7391 846.5025 865.4352 868.6072 870.3055 895.5347 912.0156 941.6782 955.0720 956.1043 976.1600 989.5011 990.6437 997.0511 1005.4007 1008.8388 1018.9638 1022.6019 1026.1061 1050.9170 1056.8025 1082.5539 1086.7324 1110.8888 1123.2212 1133.9214 1169.3902 1173.7909 1181.7955 1183.1284 1188.6559 1191.8597 1227.4430 1231.0465 1238.1096 1260.4894 1288.5302 1303.5438 1305.9520 1314.8592 1318.3443 1335.9493 1341.4035 1361.4544 1389.8365 1389.9897 1435.3416 1438.2582 1448.7275 1454.0601 1461.9166 1462.5067 1474.8225 1477.6027 1496.8804 1584.0775 1587.3117 1611.1104 1616.4429 1620.5609 1689.6263 2888.7114 2948.8809 2953.6468 2981.9196 3002.8328 3025.7310 3030.1701 3054.0105 3080.8318 3096.2305 3125.0875 3129.8278 3135.9109 3142.4678 3147.6147 3155.3470 3163.3487 3167.2570 3179.3284</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.3836 4.1934 4.0315 4.9352 6.3322 3.4619 4.7760 4.7013 4.8779 3.0928 1.8412 2.6202 4.5926 2.7252 2.5037 3.8032 3.3478 3.3521 5.8080 2.8282 3.7682 3.4440 3.6841 4.0982 3.6004 4.1076 4.3186 5.2454 6.3790 5.8150 4.2831 3.3814 5.6405 5.1020 1.6226 3.1375 1.3466 4.9475 2.4393 2.1423 3.7196 1.7124 1.2479 2.6436 1.6954 2.9632 3.3644 5.8584 1.4718 1.4803 3.9331 1.3285 6.2198 1.3855 1.8276 1.3276 2.9133 2.0843 2.8954 2.8367 2.0165 2.5061 1.7126 1.9562 1.3899 1.9115 1.0932 1.0568 1.1285 1.6575 1.4366 1.8512 1.5441 1.4281 2.8026 2.3683 1.5577 1.5216 1.9598 1.3562 1.4541 1.4761 1.3724 1.3188 6.6653 9.6318 1.1528 2.2324 1.1014 2.5915 2.0190 1.2683 1.0604 2.2645 1.0499 6.9124 6.8997 6.2235 7.8155 8.8225 8.2113 1.0528 1.0820 1.0623 1.0683 1.0897 1.0829 1.0777 1.1035 1.1009 1.0915 1.0852 1.0855 1.0893 1.0892 1.0951 1.0940 1.1003 1.0980 1.0975</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0021 0.0021 0.0044 0.0135 0.0180 0.0206 0.0521 0.0638 0.0732 0.0536 0.0495 0.0826 0.1624 0.1104 0.1159 0.1922 0.2386 0.2890 0.5471 0.2721 0.4258 0.3931 0.4275 0.5442 0.5144 0.7045 0.7514 0.9608 1.4159 1.3049 1.0355 0.8856 1.5093 1.3764 0.4698 1.0049 0.4530 1.7822 0.8831 0.7973 1.4619 0.7229 0.5507 1.1752 0.7566 1.4002 1.6488 3.0608 0.7910 0.7973 2.2081 0.7664 3.5963 0.8115 1.0885 0.7961 1.7822 1.2842 1.7962 1.8458 1.3269 1.7304 1.1917 1.4223 1.0332 1.4481 0.8808 0.8579 0.9286 1.3670 1.1959 1.5494 1.3706 1.2751 2.5312 2.2170 1.5238 1.5233 1.9694 1.3815 1.4890 1.5522 1.4549 1.4402 7.5857 10.9643 1.3993 2.7208 1.3620 3.2283 2.5423 1.5983 1.3590 2.9130 1.3860 10.2196 10.2425 9.5177 12.0317 13.6512 13.8116 5.1760 5.5436 5.4604 5.5968 5.7894 5.8413 5.8304 6.0643 6.1563 6.1648 6.2442 6.2649 6.3114 6.3374 6.3925 6.4175 6.4874 6.4897 6.5362</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">1.1088 0.0109 0.8132 1.0926 0.8783 1.1353 0.4724 0.8255 1.8229 0.2337 0.7862 1.2765 2.3804 1.5405 3.7184 9.0969 2.9661 1.5075 0.3953 0.0042 2.3854 1.3572 8.4415 8.4609 2.7332 1.7578 3.9337 8.2325 0.0438 11.5073 2.0075 5.1732 5.4511 15.5998 83.9395 3.9429 86.7193 12.7994 3.1507 22.4877 15.4996 14.2934 0.1471 11.7779 1.9584 9.9290 0.3463 40.6706 3.5936 1.8853 11.4771 0.2470 1.4606 0.0930 23.1838 0.3049 129.0067 6.8587 42.3117 236.5172 36.2186 1.4224 28.4612 2.2397 0.7630 17.2549 6.1050 0.1977 57.1164 1.6137 17.7153 13.7642 46.5774 5.3358 303.8465 2.9441 5.5723 2.9850 14.3703 5.2173 9.9545 20.5750 1.0982 1.2425 6.0880 4.1103 10.9424 16.4582 12.6702 8.0741 3.6068 26.2690 17.3869 4.5811 12.6626 41.2942 1.5298 12.0281 42.8141 109.1521 4.8663 86.9887 12.8115 51.2761 27.1738 62.7002 21.3991 31.2714 41.4317 18.3856 25.3000 1.2755 0.1637 4.1166 11.7353 29.4106 17.2969 32.9834 23.0408 8.6010</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">0.00 0.10 0.06 0.01 0.15 0.10 -0.09 0.06 -0.02 -0.05 0.06 0.00 0.00 0.07 0.03 -0.03 0.01 -0.02 0.04 0.04 0.04 0.02 0.01 0.01 -0.15 0.04 -0.06 -0.13 -0.02 -0.10 -0.07 -0.03 -0.07 -0.07 0.02 -0.03 0.10 0.05 0.07 0.06 -0.03 0.02 0.13 0.02 0.08 0.12 -0.02 0.05 0.01 0.09 0.06 0.01 0.00 0.02 0.02 0.01 0.04 0.02 -0.12 -0.06 0.03 -0.10 -0.02 0.02 -0.23 -0.11 0.03 -0.22 -0.09 -0.07 0.09 0.01 0.02 0.06 0.03 -0.17 0.06 -0.05 -0.18 0.04 -0.07 -0.17 -0.02 -0.13 -0.12 -0.05 -0.13 -0.05 -0.07 -0.09 -0.03 0.05 0.00 -0.04 -0.02 -0.05 -0.11 0.02 -0.05 0.11 0.08 0.10 0.05 -0.06 -0.01 0.18 0.02 0.11 0.14 -0.04 0.06 0.02 0.10 0.09 0.01 -0.13 -0.07 0.03 -0.09 0.00 0.03 -0.33 -0.17 0.04 -0.31 -0.14 0.00 -0.08 -0.06 -0.02 0.09 0.05 0.05 -0.03 -0.06 0.03 -0.03 -0.04 0.00 -0.05 -0.04 0.02 0.00 0.00 -0.02 -0.04 0.00 -0.01 0.00 0.02 0.08 0.00 -0.05 0.07 0.02 -0.01 0.04 0.02 0.01 0.03 -0.04 -0.06 -0.06 -0.05 0.01 -0.02 0.02 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               <property>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
