<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217421</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="3.37025"
                        y3="-1.02824"
                        z3="-1.08603"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.32151"
                        y3="-0.61077"
                        z3="0.16914"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.16574"
                        y3="0.49238"
                        z3="-0.41966"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.65014"
                        y3="-0.37272"
                        z3="-1.62298"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.3867"
                        y3="0.49193"
                        z3="0.55663"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.10066"
                        y3="-0.78786"
                        z3="-1.3041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.86679"
                        y3="1.94372"
                        z3="-0.87079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.10549"
                        y3="-0.1122"
                        z3="0.16963"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.04199"
                        y3="-1.86706"
                        z3="0.92595"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2033"
                        y3="-0.3263"
                        z3="-0.67062"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.21479"
                        y3="-0.44479"
                        z3="1.53228"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.51069"
                        y3="2.84436"
                        z3="0.27509"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.38387"
                        y3="-0.87476"
                        z3="-0.13527"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.39424"
                        y3="-0.98708"
                        z3="2.04217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.50102"
                        y3="-1.21354"
                        z3="1.2182"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.02661"
                        y3="4.06004"
                        z3="0.44435"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.64153"
                        y3="-1.57492"
                        z3="-0.66124"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.0157"
                        y3="-1.26716"
                        z3="-1.75231"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.59202"
                        y3="0.17793"
                        z3="-2.57399"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.08591"
                        y3="0.42911"
                        z3="1.61975"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.95962"
                        y3="1.44034"
                        z3="0.45709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.82639"
                        y3="-0.1209"
                        z3="-1.81687"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.32183"
                        y3="-1.81751"
                        z3="-1.6362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.74105"
                        y3="2.33678"
                        z3="-1.4297"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.02697"
                        y3="1.9491"
                        z3="-1.59858"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.74019"
                        y3="-2.64979"
                        z3="0.59097"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24433"
                        y3="-1.69006"
                        z3="1.99389"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.01456"
                        y3="-2.24808"
                        z3="0.82445"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.1723"
                        y3="-0.07851"
                        z3="-1.7290"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.63208"
                        y3="-0.27648"
                        z3="2.19935"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.22777"
                        y3="2.43224"
                        z3="0.96784"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.45792"
                        y3="-1.2392"
                        z3="3.10122"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.41038"
                        y3="-1.63555"
                        z3="1.62703"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.75076"
                        y3="4.70952"
                        z3="1.26191"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.75889"
                        y3="4.50317"
                        z3="-0.21356"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.5099"
                        y3="-2.59197"
                        z3="-0.28137"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.1089"
                        y3="-0.91944"
                        z3="0.07907"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.21047"
                        y3="-1.57614"
                        z3="-1.60015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C15H21NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H21NO/c1-4-8-15(9-10-16(2)12-15)13-6-5-7-14(11-13)17-3/h4-7,11H,1,8-10,12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,17,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3/rA:38ONCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s17;/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-23933.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=000217421.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000217421</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 17 5 6 9 4 5 7 8 6 18 19 20 21 22 23 12 24 25 10 11 26 27 28 13 29 14 30 16 31 15 15 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3786 1.4476 1.4967 1.5002 1.493 1.5592 1.5633 1.549 1.526 1.5421 1.1042 1.1005 1.1066 1.1125 1.1111 1.1043 1.5003 1.1096 1.1113 1.3989 1.4069 1.1011 1.1013 1.1005 1.4075 1.0874 1.3947 1.0911 1.3314 1.0932 1.4001 1.3983 1.0905 1.0827 1.08 1.0796 1.0936 1.0937 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">13 5 5 6 4 4 4 5 5 7 3 3 3 6 6 18 2 2 2 3 3 20 2 2 2 4 4 22 3 3 3 12 12 24 3 3 10 2 2 2 26 26 27 8 8 13 8 8 14 7 7 16 1 1 10 11 11 15 13 13 14 12 12 34 1 1 1 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 6 9 9 5 7 8 7 8 8 6 18 19 18 19 19 3 20 21 20 21 21 4 22 23 22 23 23 12 24 25 24 25 25 10 11 11 26 27 28 27 28 28 13 29 29 14 30 30 16 31 31 10 15 15 15 32 32 14 33 33 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">117.9071 104.4347 111.8249 111.7712 103.8375 110.7976 109.6945 109.4442 114.1628 108.8389 106.3805 111.1823 111.8952 110.2798 111.2897 105.8878 109.0471 112.1274 106.4563 112.8105 110.2483 105.9223 108.045 106.6307 112.0816 110.9387 112.1617 106.8645 112.6952 109.0595 109.9451 111.0432 108.5361 105.2979 118.8429 122.1668 118.9852 108.9796 108.7792 114.7941 107.0237 108.5314 108.4591 119.3011 121.825 118.8737 120.7781 119.6945 119.5274 123.5888 114.7094 121.6956 112.4085 125.442 122.1495 121.1254 119.6251 119.2494 117.6596 121.98 120.3603 123.1186 124.0668 112.8146 110.3306 110.3395 101.8051 111.9426 111.0027 110.9841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">17 17 13 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 3 3 3 18 18 18 19 19 19 3 3 24 24 25 25 3 3 11 11 3 3 10 10 8 8 29 29 8 8 30 30 7 7 31 31 1 1 10 10 11 11 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">13 13 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">10 15 36 37 38 3 20 21 3 20 21 4 22 23 4 22 23 26 27 28 26 27 28 6 18 19 6 18 19 6 18 19 2 20 21 2 20 21 2 20 21 12 24 25 12 24 25 12 24 25 10 11 10 11 10 11 2 22 23 2 22 23 2 22 23 16 31 16 31 16 31 13 29 13 29 14 30 14 30 1 15 1 15 15 32 15 32 34 35 34 35 14 33 14 33 13 33 13 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">179.5532 -0.4883 62.3339 -61.8847 -179.7666 -27.8226 -153.4938 91.1083 93.2179 -32.4532 -147.8512 28.4576 -90.8552 152.5347 -92.6187 148.0686 31.4584 -178.8575 64.7863 -56.9129 -62.172 -178.5282 59.7726 1.3566 -118.7332 123.0923 -116.0493 123.8609 5.6864 123.7633 3.6735 -114.501 16.3461 141.6208 -100.1918 134.6895 -100.0358 18.1516 -103.0546 22.2201 140.4075 175.0591 51.2609 -63.7205 61.143 -62.6552 -177.6365 -64.2446 171.9572 56.9759 55.4906 -125.3441 171.5313 -9.3034 -65.882 113.2833 -18.5124 98.0357 -142.5413 102.1601 -141.2919 -21.8689 -140.6327 -24.0846 95.3383 -133.6277 47.2686 -10.9341 169.9622 104.353 -74.7506 179.5592 -0.3011 0.367 -179.4933 -179.5277 0.434 -0.3635 179.5981 179.8177 -0.1423 -0.3178 179.7221 0.1261 -179.92 -179.8356 0.1183 -178.8006 1.1263 0.2424 -179.8307 179.9504 0.0266 -0.0949 179.9813 0.103 -179.9719 -179.8511 0.074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 10440 NPrTT= 52423 LenC2= 9638 LenP2D= 31667.</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= 212 RedAO= T EigKep= 6.01D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 218</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="108">0.00069 0.00248 0.00378 0.00467 0.00512 0.00798 0.01062 0.01689 0.01709 0.01956 0.01997 0.02034 0.02053 0.02083 0.02101 0.02120 0.02141 0.02151 0.02272 0.02521 0.02990 0.02998 0.03946 0.04132 0.04537 0.04986 0.05265 0.05378 0.05720 0.05870 0.06323 0.06335 0.06699 0.06982 0.07404 0.07486 0.08397 0.08928 0.09378 0.09652 0.09923 0.10039 0.10593 0.13040 0.13147 0.14043 0.15185 0.15446 0.15989 0.15999 0.16000 0.16001 0.16004 0.16005 0.16016 0.16032 0.16073 0.16165 0.16387 0.17437 0.18864 0.21777 0.22014 0.22307 0.23390 0.23694 0.24651 0.24891 0.25253 0.25941 0.27256 0.27740 0.28397 0.30509 0.30684 0.31726 0.32420 0.32460 0.32544 0.32618 0.32681 0.32790 0.33249 0.33408 0.33550 0.33563 0.33605 0.33655 0.33847 0.33932 0.34335 0.34396 0.34467 0.34759 0.35124 0.35336 0.35689 0.36034 0.36218 0.39202 0.41370 0.42134 0.45052 0.45364 0.46050 0.47004 0.49336 0.59064</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.60949771D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00197331 0.00000198 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">2.65807 2.76628 2.81960 2.81727 2.80568 2.97102 3.01380 2.98888 2.90895 2.93744 2.08791 2.08847 2.08229 2.09071 2.09406 2.08484 2.85912 2.09397 2.09706 2.67287 2.69278 2.08766 2.08651 2.11039 2.67610 2.06815 2.66334 2.06832 2.56566 2.07853 2.67480 2.67213 2.07138 2.06704 2.07143 2.07447 2.09332 2.09326 2.07871 2.05006 1.80375 1.98054 1.97495 1.78805 1.88276 1.97476 1.91356 1.99868 1.90080 1.81243 1.92871 1.96143 1.90960 1.96788 1.88345 1.89490 1.91220 1.90026 1.97420 1.90108 1.88005 1.83345 1.89634 1.93611 1.92883 1.98273 1.88502 2.01884 1.88379 1.87143 1.91019 1.90123 1.87298 2.09761 2.12636 2.05747 1.90258 1.90465 2.00170 1.87943 1.88918 1.88266 2.11656 2.11716 2.04947 2.10628 2.09815 2.07875 2.18113 2.02458 2.07736 2.00571 2.17249 2.10498 2.11697 2.08668 2.07954 2.06392 2.12392 2.09533 2.12280 2.12451 2.03585 1.94429 1.94445 1.83535 1.91066 1.91389 1.91384 -3.13932 0.00275 1.06885 -1.07028 3.14087 -0.51038 -2.67417 1.55702 1.63523 -0.52856 -2.58055 0.71980 -1.34454 2.86905 -1.42952 2.78932 0.71973 -3.12263 1.11228 -1.00172 -1.07440 -3.12268 1.04650 0.32028 -1.72585 2.45232 -1.69814 2.53892 0.43390 2.48123 0.43510 -1.66992 0.10721 2.23356 -1.95968 2.10320 -2.05364 0.03632 -2.03769 0.08866 2.17861 3.02354 0.87781 -1.13508 1.08924 -1.05649 -3.06937 -1.11005 3.02740 1.01452 0.55655 -2.64985 2.59702 -0.60938 -1.53699 1.53980 -0.65364 1.38863 -2.77267 1.40576 -2.83515 -0.71327 -2.78139 -0.73912 1.38276 -2.08997 1.06827 0.04176 -3.08318 2.08466 -1.04028 3.09925 -0.04233 0.01994 -3.12163 -3.09735 0.03982 -0.01914 3.11804 3.13439 -0.00766 -0.00722 3.13392 0.00610 -3.13610 -3.13112 0.00986 -3.12218 0.01153 0.00230 3.13601 3.13521 -0.00331 -0.00588 3.13879 0.00661 -3.13800 -3.13438 0.00420</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="208">-0.00002 0.00000 -0.00011 0.00007 -0.00009 -0.00013 -0.00005 -0.00004 0.00010 -0.00002 0.00004 0.00001 0.00003 -0.00005 -0.00006 0.00005 0.00009 0.00001 0.00002 0.00008 -0.00009 0.00000 -0.00001 0.00009 -0.00007 0.00004 0.00007 0.00000 -0.00004 0.00002 0.00009 -0.00002 0.00001 0.00001 0.00005 0.00005 0.00002 0.00003 0.00000 0.00004 0.00021 0.00017 0.00020 0.00009 0.00019 -0.00034 -0.00005 0.00038 -0.00024 0.00018 -0.00021 0.00000 0.00005 0.00005 -0.00007 0.00000 -0.00003 0.00013 0.00011 -0.00021 0.00000 0.00008 0.00003 -0.00004 0.00016 -0.00009 -0.00013 -0.00015 0.00016 0.00010 -0.00007 0.00006 -0.00010 -0.00052 0.00051 0.00004 0.00004 0.00002 0.00007 -0.00002 -0.00007 -0.00005 0.00003 -0.00011 0.00008 -0.00003 0.00010 -0.00006 0.00010 -0.00013 0.00002 0.00006 0.00001 -0.00007 -0.00001 -0.00003 0.00003 0.00005 -0.00006 0.00001 0.00004 0.00010 -0.00014 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00015 0.00009 -0.00016 -0.00020 -0.00019 0.00028 0.00017 0.00011 0.00076 0.00065 0.00059 -0.00061 -0.00086 -0.00070 -0.00107 -0.00131 -0.00116 0.00003 0.00003 0.00003 0.00056 0.00056 0.00056 -0.00045 -0.00052 -0.00028 -0.00051 -0.00057 -0.00034 -0.00013 -0.00019 0.00005 0.00012 0.00015 0.00008 0.00036 0.00039 0.00032 0.00027 0.00030 0.00023 -0.00049 -0.00042 -0.00043 -0.00066 -0.00059 -0.00061 -0.00093 -0.00086 -0.00088 0.00028 0.00077 0.00041 0.00090 0.00042 0.00091 0.00071 0.00087 0.00076 0.00059 0.00075 0.00064 0.00057 0.00073 0.00062 -0.00059 -0.00066 -0.00054 -0.00062 -0.00066 -0.00074 0.00011 -0.00025 -0.00038 -0.00074 0.00005 -0.00013 0.00050 0.00033 0.00022 -0.00002 0.00056 0.00032 -0.00023 -0.00023 -0.00005 -0.00005 0.00000 0.00009 0.00008 0.00017 0.00004 -0.00006 0.00030 0.00020 -0.00018 -0.00008 -0.00018 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">-0.00002 -0.00001 -0.00012 -0.00002 -0.00021 -0.00011 0.00005 -0.00020 0.00002 -0.00003 0.00005 -0.00001 0.00003 -0.00003 -0.00002 0.00003 0.00010 0.00001 0.00006 0.00010 -0.00009 0.00001 0.00000 0.00014 -0.00007 0.00002 0.00007 -0.00001 -0.00004 0.00001 0.00007 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00002 0.00000 0.00007 0.00033 0.00033 0.00024 0.00002 0.00021 -0.00041 -0.00007 0.00040 -0.00016 0.00013 -0.00031 0.00009 0.00003 0.00002 0.00003 0.00004 -0.00003 0.00021 0.00001 -0.00019 -0.00003 0.00004 0.00008 0.00002 0.00011 -0.00013 -0.00011 -0.00015 0.00026 0.00016 -0.00006 -0.00001 -0.00019 -0.00061 0.00059 0.00004 0.00007 0.00008 0.00015 -0.00007 -0.00012 -0.00013 0.00001 -0.00017 0.00016 -0.00003 0.00010 -0.00007 0.00012 -0.00018 0.00006 0.00007 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 0.00005 -0.00006 0.00001 0.00001 0.00011 -0.00011 0.00000 0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00011 0.00012 -0.00019 -0.00025 -0.00021 0.00088 0.00086 0.00079 0.00157 0.00156 0.00149 -0.00076 -0.00095 -0.00087 -0.00151 -0.00171 -0.00163 -0.00090 -0.00091 -0.00091 -0.00008 -0.00009 -0.00008 0.00022 0.00026 0.00038 0.00020 0.00024 0.00036 0.00050 0.00054 0.00066 -0.00069 -0.00069 -0.00085 -0.00046 -0.00046 -0.00063 -0.00043 -0.00043 -0.00059 -0.00069 -0.00070 -0.00069 -0.00079 -0.00081 -0.00079 -0.00115 -0.00116 -0.00114 0.00101 0.00149 0.00103 0.00151 0.00111 0.00159 0.00036 0.00053 0.00038 0.00009 0.00026 0.00011 0.00015 0.00032 0.00017 -0.00188 -0.00190 -0.00170 -0.00172 -0.00197 -0.00199 0.00003 -0.00027 -0.00045 -0.00075 0.00008 -0.00002 0.00053 0.00042 0.00026 0.00004 0.00055 0.00033 -0.00020 -0.00021 -0.00009 -0.00011 0.00011 0.00023 0.00013 0.00025 0.00006 -0.00009 0.00031 0.00015 -0.00023 -0.00008 -0.00021 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">2.65805 2.76627 2.81948 2.81725 2.80547 2.97091 3.01385 2.98867 2.90897 2.93741 2.08796 2.08846 2.08232 2.09068 2.09405 2.08486 2.85921 2.09397 2.09712 2.67297 2.69269 2.08768 2.08651 2.11053 2.67603 2.06817 2.66341 2.06832 2.56562 2.07854 2.67487 2.67211 2.07138 2.06705 2.07146 2.07450 2.09332 2.09328 2.07871 2.05014 1.80407 1.98087 1.97519 1.78807 1.88298 1.97435 1.91349 1.99908 1.90064 1.81256 1.92841 1.96153 1.90962 1.96790 1.88347 1.89494 1.91217 1.90047 1.97421 1.90088 1.88002 1.83350 1.89641 1.93613 1.92894 1.98260 1.88491 2.01868 1.88404 1.87159 1.91012 1.90122 1.87279 2.09700 2.12696 2.05751 1.90265 1.90473 2.00185 1.87937 1.88906 1.88253 2.11657 2.11698 2.04963 2.10624 2.09825 2.07869 2.18125 2.02440 2.07742 2.00578 2.17248 2.10493 2.11696 2.08665 2.07957 2.06398 2.12386 2.09535 2.12281 2.12462 2.03573 1.94428 1.94448 1.83533 1.91069 1.91388 1.91381 -3.13942 0.00288 1.06866 -1.07052 3.14065 -0.50950 -2.67331 1.55781 1.63681 -0.52700 -2.57907 0.71904 -1.34549 2.86818 -1.43103 2.78762 0.71810 -3.12353 1.11136 -1.00263 -1.07448 -3.12277 1.04642 0.32050 -1.72559 2.45269 -1.69794 2.53916 0.43426 2.48173 0.43564 -1.66926 0.10652 2.23287 -1.96053 2.10274 -2.05410 0.03569 -2.03812 0.08823 2.17802 3.02284 0.87710 -1.13576 1.08845 -1.05730 -3.07016 -1.11121 3.02624 1.01337 0.55756 -2.64836 2.59805 -0.60787 -1.53588 1.54139 -0.65328 1.38916 -2.77229 1.40585 -2.83490 -0.71316 -2.78125 -0.73881 1.38293 -2.09185 1.06637 0.04006 -3.08490 2.08269 -1.04228 3.09928 -0.04260 0.01950 -3.12238 -3.09727 0.03980 -0.01861 3.11846 3.13465 -0.00762 -0.00667 3.13425 0.00590 -3.13632 -3.13122 0.00975 -3.12207 0.01176 0.00243 3.13626 3.13528 -0.00340 -0.00557 3.13894 0.00639 -3.13808 -3.13459 0.00413</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000103 0.000014 0.007718 0.001973</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.355503e-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 17 5 6 9 4 5 7 8 6 18 19 20 21 22 23 12 24 25 10 11 26 27 28 13 29 14 30 16 31 15 15 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4066 1.4639 1.4921 1.4908 1.4847 1.5722 1.5948 1.5816 1.5394 1.5544 1.1049 1.1052 1.1019 1.1064 1.1081 1.1032 1.513 1.1081 1.1097 1.4144 1.425 1.1047 1.1041 1.1168 1.4161 1.0944 1.4094 1.0945 1.3577 1.0999 1.4154 1.414 1.0961 1.0938 1.0962 1.0978 1.1077 1.1077 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">13 5 5 6 4 4 4 5 5 7 3 3 3 6 6 18 2 2 2 3 3 20 2 2 2 4 4 22 3 3 3 12 12 24 3 3 10 2 2 2 26 26 27 8 8 13 8 8 14 7 7 16 1 1 10 11 11 15 13 13 14 12 12 34 1 1 1 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 6 9 9 5 7 8 7 8 8 6 18 19 18 19 19 3 20 21 20 21 21 4 22 23 22 23 23 12 24 25 24 25 25 10 11 11 26 27 28 27 28 28 13 29 29 14 30 30 16 31 31 10 15 15 15 32 32 14 33 33 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">117.46 103.347 113.4767 113.1564 102.4475 107.8744 113.1453 109.6388 114.516 108.9075 103.8444 110.5071 112.3818 109.4119 112.7512 107.9136 108.57 109.5607 108.8771 113.1136 108.9236 107.7191 105.0491 108.6521 110.9311 110.5137 113.6021 108.0038 115.6709 107.9329 107.2252 109.4456 108.9323 107.314 120.1841 121.8315 117.8844 109.0096 109.1283 114.6888 107.6836 108.2421 107.8686 121.2699 121.3042 117.4259 120.6809 120.2149 119.1037 124.9695 115.9999 119.0239 114.9189 124.4744 120.6067 121.2933 119.5577 119.149 118.2542 121.6917 120.0538 121.6275 121.7256 116.6455 111.3995 111.4085 105.1577 109.4727 109.6581 109.655</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">17 17 13 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 3 3 3 18 18 18 19 19 19 3 3 24 24 25 25 3 3 11 11 3 3 10 10 8 8 29 29 8 8 30 30 7 7 31 31 1 1 10 10 11 11 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">13 13 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">10 15 36 37 38 3 20 21 3 20 21 4 22 23 4 22 23 26 27 28 26 27 28 6 18 19 6 18 19 6 18 19 2 20 21 2 20 21 2 20 21 12 24 25 12 24 25 12 24 25 10 11 10 11 10 11 2 22 23 2 22 23 2 22 23 16 31 16 31 16 31 13 29 13 29 14 30 14 30 1 15 1 15 15 32 15 32 34 35 34 35 14 33 14 33 13 33 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-179.8696 0.1578 61.2404 -61.3223 179.9586 -29.2426 -153.2188 89.2105 93.692 -30.2842 -147.8549 41.2412 -77.0367 164.3844 -81.9056 159.8165 41.2376 -178.9134 63.7288 -57.3946 -61.5586 -178.9164 59.9601 18.3506 -98.8841 140.5073 -97.2961 145.4692 24.8606 142.164 24.9293 -95.6793 6.1425 127.9733 -112.2811 120.5045 -117.6647 2.0809 -116.7511 5.0797 124.8253 173.2359 50.2946 -65.0352 62.409 -60.5323 -175.8621 -63.6015 173.4573 58.1275 31.8879 -151.8254 148.7981 -34.9152 -88.0629 88.2238 -37.4509 79.5627 -158.8623 80.5442 -162.4422 -40.8672 -159.3622 -42.3487 79.2264 -119.7464 61.2074 2.3929 -176.6533 119.4424 -59.6039 177.5737 -2.4252 1.1427 -178.8561 -177.465 2.2817 -1.0964 178.6503 179.5876 -0.4386 -0.4135 179.5603 0.3493 -179.6855 -179.4002 0.565 -178.8878 0.6606 0.1319 179.6803 179.6345 -0.1895 -0.3367 179.8393 0.3788 -179.7943 -179.5865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.370254"
                                 y3="-1.028238"
                                 z3="-1.086026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.321513"
                                 y3="-0.610771"
                                 z3="0.169138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.165736"
                                 y3="0.492384"
                                 z3="-0.419663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.650138"
                                 y3="-0.372719"
                                 z3="-1.622975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.386698"
                                 y3="0.491933"
                                 z3="0.556634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.100659"
                                 y3="-0.78786"
                                 z3="-1.3041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.866794"
                                 y3="1.943723"
                                 z3="-0.870789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.105485"
                                 y3="-0.112199"
                                 z3="0.169625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.04199"
                                 y3="-1.867058"
                                 z3="0.92595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.203298"
                                 y3="-0.326304"
                                 z3="-0.670615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.214792"
                                 y3="-0.44479"
                                 z3="1.532276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.510691"
                                 y3="2.844356"
                                 z3="0.275087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.383872"
                                 y3="-0.874759"
                                 z3="-0.135268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.394242"
                                 y3="-0.987081"
                                 z3="2.042167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.501023"
                                 y3="-1.213544"
                                 z3="1.218198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.02661"
                                 y3="4.06004"
                                 z3="0.44435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.641529"
                                 y3="-1.57492"
                                 z3="-0.661244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.015701"
                                 y3="-1.267155"
                                 z3="-1.752311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.592017"
                                 y3="0.177934"
                                 z3="-2.573994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.085909"
                                 y3="0.429108"
                                 z3="1.619753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.959616"
                                 y3="1.440344"
                                 z3="0.457092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.826389"
                                 y3="-0.120904"
                                 z3="-1.816868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.321826"
                                 y3="-1.81751"
                                 z3="-1.636202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.741048"
                                 y3="2.336779"
                                 z3="-1.429696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.026973"
                                 y3="1.949104"
                                 z3="-1.598577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.74019"
                                 y3="-2.649792"
                                 z3="0.590974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.244335"
                                 y3="-1.69006"
                                 z3="1.993892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.014558"
                                 y3="-2.248075"
                                 z3="0.824449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.172297"
                                 y3="-0.078508"
                                 z3="-1.728999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.632079"
                                 y3="-0.276484"
                                 z3="2.199347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.227765"
                                 y3="2.432238"
                                 z3="0.967837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.45792"
                                 y3="-1.239203"
                                 z3="3.101225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.410378"
                                 y3="-1.635554"
                                 z3="1.62703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.750764"
                                 y3="4.709518"
                                 z3="1.261908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.758886"
                                 y3="4.503173"
                                 z3="-0.213558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.509897"
                                 y3="-2.591966"
                                 z3="-0.281368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.108899"
                                 y3="-0.919437"
                                 z3="0.079069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.21047"
                                 y3="-1.576142"
                                 z3="-1.600147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21NO/c1-4-8-15(9-10-16(2)12-15)13-6-5-7-14(11-13)17-3/h4-7,11H,1,8-10,12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,17,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3/rA:38ONCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.821251 0.000000 4.830273 2.492190 0.000000 5.091400 2.462079 1.559169 0.000000 6.176710 1.496659 1.563299 2.457812 0.000000 6.479047 1.500189 2.482978 1.542088 2.368531 0.000000 5.179909 3.692226 1.548956 2.558381 2.540736 3.555201 0.000000 3.615868 3.463075 1.526035 2.522597 2.593401 3.592735 2.500920 0.000000 6.772632 1.493035 3.301207 3.266086 2.476013 2.478151 4.741498 3.682140 0.000000 2.315378 4.610859 2.519037 3.008528 3.881201 4.374744 3.078697 1.398942 4.790137 0.000000 4.141601 3.793567 2.567921 3.665892 2.932077 4.376636 3.556620 1.406905 3.605150 2.417418 0.000000 5.649013 4.455317 2.538412 3.905195 3.022013 4.732310 1.500327 3.021922 5.387812 3.726284 3.595182 0.000000 1.378567 5.719595 3.814404 4.328805 5.010480 5.608369 4.364821 2.421880 5.617012 1.407535 2.769564 4.730613 0.000000 3.700258 5.088044 3.847455 4.804056 4.323170 5.607257 4.710330 2.435719 4.658375 2.798620 1.394694 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6470476 0.3080175 0.2658582</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="212">1.13228 0.85938 0.94335 0.89241 1.00669 1.27419 1.17006 0.16650 0.44042 0.38116 1.15954 0.83071 0.84621 0.74214 1.17604 0.90513 0.89007 0.38896 0.05404 0.05535 1.17434 0.81382 0.72363 0.54685 0.87107 0.86076 0.85828 -0.02430 -0.06720 -0.03545 1.17429 0.81410 0.72359 0.66006 0.88101 0.90345 0.88499 0.11289 0.23462 0.17747 1.17435 0.81404 0.72715 0.70242 0.84357 0.86697 0.91727 0.13403 0.17815 0.18357 1.17436 0.81415 0.73281 0.63586 0.88917 0.94259 0.79328 0.14052 0.21951 0.08253 1.17429 0.81407 0.72752 0.68589 0.92182 0.86585 0.88600 0.24565 0.12508 0.17144 1.17440 0.81379 0.75623 0.39900 0.89566 0.77409 0.91976 -0.13254 0.16064 -0.25257 1.17429 0.81428 0.73518 0.69081 0.94129 0.83566 0.90278 0.21661 0.13897 0.20024 1.17427 0.81395 0.74486 0.55096 0.90024 0.81890 0.93884 0.10623 0.23246 0.25442 1.17430 0.81399 0.74626 0.54308 0.91930 0.81089 0.91661 0.14833 0.23316 0.12187 1.17445 0.81405 0.76359 0.42558 0.82764 0.90876 0.85548 0.14820 -0.00441 0.08021 1.17444 0.81386 0.77718 0.31337 0.83945 0.82879 0.88074 -0.03688 0.15648 -0.06045 1.17438 0.81404 0.75242 0.53530 0.90462 0.78125 0.93512 0.00216 0.21668 0.14100 1.17426 0.81410 0.74402 0.53637 0.92899 0.83416 0.90029 0.14465 0.26612 0.06279 1.17440 0.81423 0.75320 0.58553 0.84209 0.91556 0.88306 0.25037 0.14693 0.26960 1.17432 0.81428 0.75147 0.67962 0.75073 0.93423 0.96778 0.09061 0.16546 0.21086 0.51584 0.23783 0.51739 0.24944 0.51821 0.27052 0.51379 0.24183 0.51575 0.26462 0.51601 0.26803 0.51304 0.26465 0.51149 0.26034 0.51578 0.25996 0.51580 0.26063 0.51819 0.25925 0.51603 0.21414 0.52026 0.26564 0.51748 0.23497 0.51943 0.25561 0.51998 0.23079 0.52087 0.26237 0.52113 0.25508 0.51722 0.26077 0.51710 0.26037 0.51435 0.24217</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5730 -1.2843 0.1771</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8812</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.9484 -101.9352 -98.7248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9072 5.0497 -1.5614</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9210 -2.0657 1.1447 -5.9072 5.0497 -1.5614</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">165.3163 2.6067 0.0560 7.5804 -32.6136 -10.9091 6.4167 -0.3031 -1.9200 0.8197</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3441.3175 -1746.5576 -810.3686 147.2275 6.6089 258.7622 55.3746 -11.9820 0.4531 -806.8576 -718.4653 -430.3261 -1.0490 10.0487 95.4490</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="3.316685"
                                 y3="-1.566191"
                                 z3="-1.101983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.352297"
                                 y3="-0.637459"
                                 z3="0.052557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.126087"
                                 y3="0.445798"
                                 z3="-0.342326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.605264"
                                 y3="-0.372118"
                                 z3="-1.596599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.364504"
                                 y3="0.306062"
                                 z3="0.652807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.146128"
                                 y3="-0.464672"
                                 z3="-1.41381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.964441"
                                 y3="1.956799"
                                 z3="-0.780906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.212824"
                                 y3="-0.053413"
                                 z3="0.230132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.179997"
                                 y3="-2.041009"
                                 z3="0.504986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.190878"
                                 y3="-0.60751"
                                 z3="-0.62834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.542352"
                                 y3="0.093693"
                                 z3="1.608638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.6614"
                                 y3="2.933977"
                                 z3="0.333722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.449933"
                                 y3="-1.027081"
                                 z3="-0.134201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.796721"
                                 y3="-0.324216"
                                 z3="2.096759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.766314"
                                 y3="-0.892925"
                                 z3="1.23889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.442336"
                                 y3="3.990522"
                                 z3="0.676025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.633073"
                                 y3="-2.020663"
                                 z3="-0.650943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.172313"
                                 y3="-1.388557"
                                 z3="-1.584349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.315924"
                                 y3="0.109161"
                                 z3="-2.548471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.076118"
                                 y3="-0.04998"
                                 z3="1.654932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.842506"
                                 y3="1.296672"
                                 z3="0.77207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.632222"
                                 y3="0.4792"
                                 z3="-1.731251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.608825"
                                 y3="-1.292754"
                                 z3="-1.977146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.895502"
                                 y3="2.263599"
                                 z3="-1.29747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.144223"
                                 y3="1.996379"
                                 z3="-1.527328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.932257"
                                 y3="-2.675726"
                                 z3="0.003291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.365844"
                                 y3="-2.096164"
                                 z3="1.591969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.169673"
                                 y3="-2.474015"
                                 z3="0.307683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.004099"
                                 y3="-0.728584"
                                 z3="-1.699881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.177722"
                                 y3="0.538379"
                                 z3="2.302683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.275707"
                                 y3="2.762744"
                                 z3="0.883548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.02891"
                                 y3="-0.207111"
                                 z3="3.16159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.732154"
                                 y3="-1.213413"
                                 z3="1.640026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.16039"
                                 y3="4.675907"
                                 z3="1.483677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.38359"
                                 y3="4.205807"
                                 z3="0.153746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.545844"
                                 y3="-2.835776"
                                 z3="0.094081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.222496"
                                 y3="-1.187795"
                                 z3="-0.219748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.132576"
                                 y3="-2.397962"
                                 z3="-1.555459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21NO/c1-4-8-15(9-10-16(2)12-15)13-6-5-7-14(11-13)17-3/h4-7,11H,1,8-10,12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,17,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3/rA:38ONCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.831605 0.000000 4.935930 2.507068 0.000000 5.088814 2.417074 1.572195 0.000000 6.233821 1.492067 1.594833 2.469048 0.000000 6.563424 1.490836 2.461219 1.554427 2.340058 0.000000 5.553610 3.623077 1.581646 2.549483 2.596274 3.320218 0.000000 3.700943 3.617006 1.539352 2.596914 2.636380 3.762212 2.539508 0.000000 6.709298 1.484700 3.334771 3.111534 2.489101 2.483498 4.748123 3.941741 0.000000 2.379592 4.594014 2.561170 2.968391 3.888020 4.409875 3.353261 1.414422 4.737500 0.000000 4.218957 4.257260 2.591125 3.886229 3.067333 4.801234 3.384007 1.424959 4.430675 2.432353 0.000000 6.175590 4.480528 2.619925 3.943004 3.147748 4.558350 1.512979 3.114401 5.578812 4.110794 3.337910 0.000000 1.406592 5.818295 3.873061 4.360298 5.057218 5.767980 4.580361 2.466865 5.756103 1.416132 2.816467 5.058588 0.000000 3.752964 5.548808 3.883924 5.021622 4.449500 6.064287 4.594344 2.462998 5.499895 2.805970 1.409380 4.445951 2.428556 0.000000 2.497174 6.237792 4.409446 5.236595 5.301543 6.494397 5.110678 2.871007 6.100437 2.459676 2.460921 5.216678 1.415442 1.414029 0.000000 7.529053 5.045282 3.701637 4.921787 3.798181 5.207597 2.546971 4.392241 6.279179 5.456838 4.471468 1.357689 6.401762 5.579152 6.471291 0.000000 1.463851 8.134759 6.272687 6.521411 7.488625 7.969884 6.867988 4.917821 7.898142 3.721050 5.129347 7.317750 2.453636 4.297986 2.885836 8.649033 0.000000 4.518333 2.827709 2.215766 1.104873 3.049249 2.185999 3.446757 2.644533 2.970153 2.666207 3.915649 4.756504 3.918451 4.847529 4.871254 5.840950 5.913824 0.000000 5.134218 3.386680 2.239740 1.105173 3.374384 2.228539 2.581006 3.175553 4.173919 3.237990 4.553568 4.088401 4.615346 5.608434 5.657998 5.047605 6.597524 1.786984 0.000000 6.243540 2.131049 2.266582 3.301201 1.101902 3.276289 3.346086 2.696168 2.550514 4.024604 2.622817 3.556828 4.963956 3.907595 4.932828 4.205424 7.363008 3.619612 4.274554 0.000000 7.045828 2.125664 2.216294 3.150591 1.106354 2.823577 2.524802 3.384002 3.365316 4.674960 3.688397 2.762271 5.850732 5.089647 6.039132 3.037519 8.301443 3.943693 3.842737 1.783331 0.000000 7.270963 2.123030 2.865473 2.202597 2.705700 1.108129 3.194293 4.349147 3.399517 5.065535 5.360088 4.372164 6.466224 6.691230 7.186496 4.787479 8.702383 3.092126 2.483951 3.764004 2.749277 0.000000 6.985941 2.148235 3.443717 2.237553 3.319818 1.103247 4.356988 4.583999 2.627691 5.032493 5.657946 5.647360 6.338420 6.837740 7.151584 6.296506 8.379591 2.469830 2.747576 4.133481 3.853642 1.789087 0.000000 6.470889 3.515816 2.192875 2.668469 2.802765 3.003509 1.108079 3.485277 4.840292 4.268108 4.370022 2.152487 5.573560 5.643588 6.174892 2.661259 7.835508 3.734106 2.557835 3.755256 2.472804 2.527537 4.005631 0.000000 4.985048 4.441270 2.184625 2.783742 3.541159 3.883438 1.109716 2.723563 5.444881 3.061195 3.731740 2.147106 4.220398 4.720851 4.946844 3.242910 6.302955 3.538081 2.444833 4.248127 3.613523 3.809140 4.798354 1.786398 0.000000 7.416189 2.119744 4.211645 3.644332 3.430857 2.741338 5.557263 4.910160 1.104743 5.560844 5.501722 6.502035 6.593123 6.537078 7.041018 7.147806 8.615219 3.434340 4.594810 3.614929 4.190290 3.612785 2.437078 5.498844 6.206493 0.000000 7.224572 2.120800 3.901228 4.029757 2.766839 3.427061 5.274825 4.339849 1.104134 5.282952 4.479927 5.848036 6.160021 5.481486 6.259058 6.448766 8.307768 3.924446 5.119460 2.419551 3.529513 4.212748 3.666482 5.433075 6.071059 1.783427 0.000000 5.736849 2.199233 3.168106 2.891854 2.808184 2.820366 4.719081 3.397296 1.116771 3.956424 3.954831 5.614441 4.861033 4.853320 5.266020 6.515745 6.884900 2.398486 3.944528 2.774847 3.858296 3.875278 2.947368 5.009659 5.239670 1.800012 1.795267 0.000000 2.531229 4.696544 2.785646 2.635623 4.237112 4.168438 3.454120 2.192470 4.908214 1.094415 3.440297 4.508190 2.151950 3.899517 3.430566 5.822365 3.992391 2.277209 2.608530 4.604672 5.000858 4.791158 4.655559 4.186023 2.962068 5.573129 5.639410 4.141217 0.000000 5.313364 4.064922 2.811413 4.251033 2.749197 4.861056 3.484159 2.190482 4.347254 3.431767 1.094509 3.138414 3.910708 2.164463 3.442039 4.020268 6.198092 4.450990 5.001343 2.090372 3.165259 5.311280 5.782945 4.346062 4.098277 5.451074 4.196433 4.125823 4.361469 0.000000 5.650624 5.041263 2.972546 4.417752 3.613758 5.234790 2.226639 2.891651 5.929692 3.805517 2.778613 1.099908 4.486183 3.648930 4.437714 2.121833 6.649984 5.041882 4.620990 3.746670 3.447470 5.227203 6.302398 3.117712 2.564367 6.932443 6.113243 5.808197 4.403865 2.677190 0.000000 4.656556 6.229661 4.760013 5.989558 5.085217 6.912427 5.402400 3.451845 6.128086 3.902075 2.170714 5.010094 3.422258 1.096125 2.170456 5.987295 4.960447 5.845304 6.625159 4.375610 5.630441 7.513942 7.705147 6.433400 5.618170 7.183622 5.927529 5.559833 4.995605 2.482479 4.133188 0.000000 2.795653 7.282941 5.503200 6.298535 6.360240 7.562889 6.161912 3.964730 7.053444 3.459868 3.447368 6.181471 2.196974 2.178343 1.093833 7.401728 2.590723 5.872058 6.691472 5.923666 7.090842 8.274326 8.184143 7.238025 5.946528 7.972481 7.152841 6.180277 4.339622 4.335322 5.322510 2.495764 0.000000 8.105160 5.923210 4.607524 5.930309 4.608230 6.226085 3.544048 5.081688 7.081921 6.156588 4.889952 2.146092 6.940895 5.841370 6.818417 1.096151 9.108505 6.796370 6.094061 4.816835 3.841240 5.835928 7.321000 3.754250 4.156755 7.995079 7.122970 7.315941 6.635403 4.330768 2.466317 6.068846 7.658036 0.000000 8.208894 4.940228 3.995631 4.962549 3.931595 4.985185 2.818793 4.988803 6.307166 6.046198 5.252364 2.148461 7.129444 6.463081 7.327764 1.097763 9.415414 5.982063 5.022389 4.523254 3.009317 4.358886 6.022962 2.473141 3.566839 7.055246 6.538207 6.685019 6.265827 4.788927 3.112379 6.927563 8.305378 1.867065 0.000000 2.133834 8.198473 6.567342 6.838431 7.611586 8.189158 7.355108 5.151225 7.777476 4.091803 5.186870 7.775787 2.777830 4.228041 2.872627 9.099192 1.107735 6.132609 7.072203 7.351687 8.492616 9.011197 8.553919 8.332526 6.926429 8.480098 8.086130 6.728646 4.494721 6.210871 7.085249 4.759668 2.384135 9.535065 9.879499 0.000000 2.133925 8.596749 6.556535 7.012798 7.781743 8.484253 6.962870 5.156164 8.476739 4.093607 5.185456 7.205245 2.778534 4.224678 2.871829 8.487482 1.107708 6.541867 7.060876 7.620945 8.497090 9.136166 9.005092 7.983702 6.375767 9.277563 8.824229 7.521749 4.494056 6.205214 6.426098 4.753333 2.383387 8.833226 9.331827 1.808918 0.000000 2.048156 8.813521 6.980654 7.035923 8.270091 8.502624 7.532429 5.734911 8.571565 4.427442 6.106555 8.097452 3.331046 5.363492 3.958878 9.435132 1.100003 6.385246 6.989628 8.233158 9.092285 9.226627 8.821077 8.437452 6.866996 9.202067 9.067553 7.536573 4.455559 7.190732 7.494719 6.056659 3.684489 9.943711 10.150069 1.804693 1.804636 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6508880 0.2916932 0.2493600</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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 10440 NPrTT= 52423 LenC2= 9586 LenP2D= 31391.</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= 212 RedAO= T EigKep= 6.13D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38.</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">-712.825736625922</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.931328608803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105591982882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.107879165880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176550557077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.108472352481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000593186601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125168308181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016695955699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125639306059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000470997879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125659270985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019964926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125669327623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010056639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125832477810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163150187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125832625605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125832942184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125833110394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125833128336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125833128985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125833129050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125833129028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.125833129048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-713.125833129</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.100990503959e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.118916211133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.465517615446e+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=259882025.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156002 IEndB=      156002 NGot=   402653184 MDV=   147602852</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602852 LenY=   147557467</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=  22578 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">1.01231372e+00 -5.05267740e-01 6.96776084e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005595075 0.000243728 -0.010358494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009744031 -0.013340552 0.005093514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367068 -0.001638391 -0.000682382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003242805 -0.006518912 -0.007160866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013400107 0.008220456 -0.001197062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014915877 0.007977325 -0.001367958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043165 0.002954837 -0.010877391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007390635 0.002721742 0.000543724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009375170 0.003506665 0.000193488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000325745 -0.000957594 0.007760606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005177950 0.001278831 0.006389249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005151108 -0.015778419 -0.006582686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005572398 0.004446933 -0.011273323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686128 -0.002500781 0.010896372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003633401 -0.001563098 0.001488910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004763217 0.020917354 0.009148264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320247 0.002935262 -0.013070502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673114 0.000540694 0.002174711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000458548 0.003142889 -0.002521936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006991419 -0.000724390 -0.004480427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005087618 -0.000555666 -0.001393043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002548342 -0.000628395 -0.001501626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382043 -0.000403364 0.003382372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214493 0.000824662 0.002394649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000428521 -0.002893401 0.000821049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001368530 -0.001631400 -0.000985273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000287170 0.000274285 0.002411813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008124872 -0.002948597 -0.000999740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001055972 0.000167014 -0.004439733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002681937 -0.001793755 0.002467603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003141888 0.001511604 0.004272882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225985 -0.000945454 0.003748929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006528167 -0.002961547 0.002468278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005856427 0.004573736 0.010789231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008732398 0.000461118 -0.010938637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002938317 -0.007797978 0.004414516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006404291 0.002036589 0.006521113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007248523 -0.003154029 0.002449807</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020917354</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005822834</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137653561722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137706482499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052920777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137706254730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000227769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137821221785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114967055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137821396460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137821464421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137821669241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137821673575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137821673850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137821673905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137821673899</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">-713.137821674</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.094014752011e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.083405149937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.448176595961e+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=259882025.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156002 IEndB=      156002 NGot=   402653184 MDV=   147602852</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602852 LenY=   147557467</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=  22578 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">
                  <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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.789970 -13.978428 -9.961380 -9.950205 -9.916351 -9.912107 -9.910763 -9.905818 -9.904582 -9.903042 -9.901530 -9.899750 -9.897052 -9.895674 -9.894728 -9.888237 -9.888186 -0.965041 -0.838474 -0.775783 -0.733503 -0.692553 -0.683652 -0.669197 -0.643066 -0.629088 -0.618202 -0.589444 -0.552034 -0.535951 -0.507163 -0.500486 -0.491323 -0.464653 -0.432588 -0.429880 -0.424898 -0.418788 -0.411156 -0.399928 -0.394604 -0.383148 -0.377497 -0.373726 -0.362342 -0.349402 -0.343704 -0.337037 -0.332932 -0.324976 -0.318565 -0.307845 -0.305836 -0.298236 -0.288884 -0.283783 -0.273897 -0.271981 -0.267481 -0.224584 -0.215139 -0.190529 -0.153008 -0.035938 -0.028473 -0.015401 0.044959 0.070348 0.087938 0.091277 0.094450 0.103110 0.108912 0.111159 0.115765 0.121158 0.122439 0.127175 0.130192 0.141149 0.145694 0.154814 0.159312 0.164032 0.166561 0.168531 0.173841 0.178036 0.180852 0.182885 0.189166 0.196886 0.200539 0.215260 0.219345 0.226639 0.231761 0.237568 0.240663 0.244641 0.251555 0.264786 0.272243 0.285857 0.288850 0.296933 0.299530 0.306479 0.310634 0.321164 0.327756 0.328707 0.338378 0.353780 0.361744 0.366279 0.370222 0.375322 0.381951 0.384485 0.391397 0.394998 0.398467 0.401244 0.409551 0.410862 0.420832 0.429089 0.442049 0.446285 0.453518 0.460452 0.466563 0.497256 0.503931 0.516304 0.530181 0.537417 0.544324 0.545746 0.570922 0.587900 0.602253 0.605829 0.636014 0.641704 0.661397 0.673097 0.675738 0.733282 0.749067 0.765341 0.769921 0.798576 0.800184 0.825839 0.844562 0.856814 0.861619 0.897365 0.911630 0.934765 0.945191 0.961140 0.965359 1.001241 1.005316 1.022853 1.044451 1.050171 1.052382 1.062014 1.075888 1.096287 1.101149 1.111233 1.119037 1.132897 1.163194 1.167768 1.192729 1.210547 1.220900 1.239836 1.253554 1.283450 1.300834 1.339199 1.357701 1.403410 1.460076 1.485412 1.526754 1.564491 1.789775 22.326474 22.436367 22.513406 22.531942 22.556471 22.573229 22.606642 22.630611 22.653125 22.674239 22.686065 22.703063 22.726981 22.746621 22.799929 31.551566 41.561634</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.116550 22.049396 15.956330 15.958345 15.959190 15.955020 15.957640 15.955497 15.956910 15.954576 15.957650 15.956647 15.956491 15.952901 15.954287 15.956519 15.956857 2.537515 1.638553 1.519465 1.473739 1.542613 1.645647 1.541932 1.510218 1.620710 1.473222 1.473301 1.456579 1.548104 1.439045 1.424881 1.300186 1.205956 1.390927 1.243978 1.056919 1.261739 1.154073 1.082873 1.118433 1.239149 1.241852 1.196110 1.295315 1.108776 1.103241 1.195142 1.224252 1.334435 1.254257 1.259864 1.369392 1.296978 1.313356 1.783691 1.427484 1.659041 1.465782 1.124733 1.203559 1.676327 1.756593 1.409682 1.442203 1.469281 1.894318 1.104535 1.237751 1.222696 1.479060 1.279322 1.279837 1.343660 1.338277 1.206967 1.143505 1.117085 1.259596 1.165215 1.205488 1.383761 1.312522 1.372838 1.293075 1.193926 1.450671 1.371117 1.275718 1.404496 1.369852 1.369220 1.205192 1.134728 1.329120 1.197891 1.117276 1.200837 1.226968 1.497078 1.568530 1.600537 1.357083 1.459025 1.308254 1.637665 1.616682 1.545323 1.732820 1.618253 1.604159 1.673609 1.510915 1.600688 1.611753 1.709693 1.983194 1.506540 2.111536 1.741897 2.014090 2.074680 1.694934 1.798383 2.263916 2.182740 1.957851 2.295338 2.026810 2.028077 2.058152 2.066178 1.777582 1.699315 1.983800 1.945984 1.777975 2.031845 2.062257 2.305748 1.963791 1.957657 2.725858 2.216951 2.634296 2.085519 2.037267 2.498201 2.047468 2.477881 2.153360 2.425197 2.568095 2.454265 2.657373 2.359563 2.633531 2.587519 2.916172 2.866264 2.948256 2.838061 2.900044 2.908052 2.936279 2.841100 3.010480 3.037078 2.516663 2.893149 2.709276 2.831679 2.801272 2.752761 2.762690 2.762406 2.650282 2.702264 2.686180 2.630097 2.777390 2.664345 2.760416 2.708361 2.690090 2.762856 2.895683 2.844058 2.869483 2.888340 2.930070 3.121880 3.080532 4.051773 5.393713 57.408790 57.396174 57.390553 57.397827 57.406141 57.410089 57.405069 57.402656 57.397566 57.389144 57.405580 57.383908 57.400541 57.395007 57.383956 80.071342 105.841483</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.094014752011D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4050.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 14:46:57 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.266444 -0.048193 0.278200 -0.566478 -0.541514 -0.424790 -0.617603 0.491518 -0.650108 -0.535122 -0.427784 0.006455 0.313024 -0.256975 -0.405723 -0.634959 -0.539363 0.246331 0.233172 0.211264 0.244381 0.219633 0.215964 0.222315 0.228167 0.224254 0.223576 0.222559 0.269838 0.214101 0.247544 0.224967 0.249231 0.216758 0.223793 0.222008 0.222528 0.243474</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="58">-9.91211 -9.91076 -9.90582 -9.90458 -9.90304 -9.90153 -9.89975 -9.89705 -9.89567 -9.89473 -9.88824 -9.88819 -0.96504 -0.83847 -0.77578 -0.73350 -0.69255 -0.68365 -0.66920 -0.64307 -0.62909 -0.61820 -0.58944 -0.55203 -0.53595 -0.50716 -0.50049 -0.49132 -0.46465 -0.43259 -0.42988 -0.42490 -0.41879 -0.41116 -0.39993 -0.39460 -0.38315 -0.37750 -0.37373 -0.36234 -0.34940 -0.34370 -0.33704 -0.33293 -0.32498 -0.31857 -0.30784 -0.30584 -0.29824 -0.28888 -0.28378 -0.27390 -0.27198 -0.26748 -0.22458 -0.21514 -0.19053 -0.15301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.03594 -0.02847 -0.01540 0.04496 0.07035 0.08794 0.09128 0.09445 0.10311 0.10891 0.11116 0.11577 0.12116 0.12244 0.12718 0.13019 0.14115 0.14569 0.15481 0.15931 0.16403 0.16656 0.16853 0.17384 0.17804 0.18085 0.18289 0.18917 0.19689 0.20054 0.21526 0.21934 0.22664 0.23176 0.23757 0.24066 0.24464 0.25155 0.26479 0.27224 0.28586 0.28885 0.29693 0.29953 0.30648 0.31063 0.32116 0.32776 0.32871 0.33838 0.35378 0.36174 0.36628 0.37022 0.37532 0.38195 0.38449 0.39140 0.39500 0.39847 0.40124 0.40955 0.41086 0.42083 0.42909 0.44205 0.44629 0.45352 0.46045 0.46656 0.49726 0.50393 0.51630 0.53018 0.53742 0.54432 0.54575 0.57092 0.58790 0.60225 0.60583 0.63601 0.64170 0.66140 0.67310 0.67574 0.73328 0.74907 0.76534 0.76992 0.79858 0.80018 0.82584 0.84456 0.85681 0.86162 0.89736 0.91163 0.93476 0.94519 0.96114 0.96536 1.00124 1.00532 1.02285 1.04445 1.05017 1.05238 1.06201 1.07589 1.09629 1.10115 1.11123 1.11904 1.13290 1.16319 1.16777 1.19273 1.21055 1.22090 1.23984 1.25355 1.28345 1.30083 1.33920 1.35770 1.40341 1.46008 1.48541 1.52675 1.56449 1.78978 22.32647 22.43637 22.51341 22.53194 22.55647 22.57323 22.60664 22.63061 22.65313 22.67424 22.68607 22.70306 22.72698 22.74662 22.79993 31.55157 41.56163</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.78997 -13.97843 -9.96138 -9.95021 -9.91635 -9.91211 -9.91076 -9.90582 -9.90458 -9.90304 -9.90153 -9.89975 -9.89705 -9.89567 -9.89473 -9.88824 -9.88819 -0.96504 -0.83847 -0.77578 -0.73350 -0.69255 -0.68365 -0.66920 -0.64307 -0.62909 -0.61820 -0.58944 -0.55203 -0.53595 -0.50716 -0.50049 -0.49132 -0.46465 -0.43259 -0.42988 -0.42490 -0.41879 -0.41116 -0.39993 -0.39460 -0.38315 -0.37750 -0.37373 -0.36234 -0.34940 -0.34370 -0.33704 -0.33293 -0.32498 -0.31857 -0.30784 -0.30584 -0.29824 -0.28888 -0.28378 -0.27390 -0.27198 -0.26748 -0.22458 -0.21514 -0.19053 -0.15301 -0.03594 -0.02847 -0.01540 0.04496 0.07035 0.08794 0.09128 0.09445 0.10311 0.10891 0.11116 0.11577 0.12116 0.12244 0.12718 0.13019 0.14115 0.14569 0.15481 0.15931 0.16403 0.16656 0.16853 0.17384 0.17804 0.18085 0.18289 0.18917 0.19689 0.20054 0.21526 0.21934 0.22664 0.23176 0.23757 0.24066 0.24464 0.25155 0.26479 0.27224 0.28586 0.28885 0.29693 0.29953 0.30648 0.31063 0.32116 0.32776 0.32871 0.33838 0.35378 0.36174 0.36628 0.37022 0.37532 0.38195 0.38449 0.39140 0.39500 0.39847 0.40124 0.40955 0.41086 0.42083 0.42909 0.44205 0.44629 0.45352 0.46045 0.46656 0.49726 0.50393 0.51630 0.53018 0.53742 0.54432 0.54575 0.57092 0.58790 0.60225 0.60583 0.63601 0.64170 0.66140 0.67310 0.67574 0.73328 0.74907 0.76534 0.76992 0.79858 0.80018 0.82584 0.84456 0.85681 0.86162 0.89736 0.91163 0.93476 0.94519 0.96114 0.96536 1.00124 1.00532 1.02285 1.04445 1.05017 1.05238 1.06201 1.07589 1.09629 1.10115 1.11123 1.11904 1.13290 1.16319 1.16777 1.19273 1.21055 1.22090 1.23984 1.25355 1.28345 1.30083 1.33920 1.35770 1.40341 1.46008 1.48541 1.52675 1.56449 1.78978 22.32647 22.43637 22.51341 22.53194 22.55647 22.57323 22.60664 22.63061 22.65313 22.67424 22.68607 22.70306 22.72698 22.74662 22.79993 31.55157 41.56163</array>
                        <matrix cols="212"
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                           <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>
                        </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="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13233 0.85936 0.94511 0.90280 1.01634 1.25328 1.15882 0.19662 0.42749 0.38299 1.15948 0.83079 0.84216 0.72519 1.17050 0.91232 0.90581 0.36188 0.03970 0.07625 1.17442 0.81384 0.72143 0.57533 0.86112 0.84480 0.85021 -0.03055 -0.05205 -0.01472 1.17431 0.81413 0.72180 0.67009 0.86940 0.90737 0.88004 0.10272 0.22707 0.18725 1.17436 0.81407 0.72790 0.70540 0.82639 0.89712 0.89981 0.13270 0.19075 0.15043 1.17436 0.81413 0.73243 0.64530 0.87882 0.94528 0.79865 0.12841 0.25940 0.09287 1.17432 0.81406 0.72738 0.69023 0.92523 0.85159 0.88142 0.24038 0.10748 0.17470 1.17444 0.81384 0.75528 0.42904 0.88401 0.77489 0.90997 -0.12766 0.15239 -0.23349 1.17430 0.81432 0.73511 0.68759 0.93677 0.80594 0.93035 0.21968 0.10626 0.22863 1.17430 0.81396 0.74340 0.58292 0.88611 0.81696 0.93806 0.10156 0.24039 0.25322 1.17435 0.81402 0.74725 0.55266 0.90427 0.81025 0.91171 0.15617 0.25353 0.12473 1.17449 0.81410 0.76275 0.44822 0.88562 0.85603 0.82646 0.09025 0.05301 0.09572 1.17448 0.81391 0.77468 0.33142 0.85789 0.80045 0.86762 -0.04389 0.16463 -0.07245 1.17441 0.81407 0.75267 0.53975 0.89419 0.77953 0.93013 0.00898 0.19984 0.14089 1.17431 0.81412 0.74410 0.55107 0.91809 0.82809 0.89356 0.15588 0.25329 0.05887 1.17446 0.81427 0.75385 0.59598 0.88218 0.87189 0.85329 0.20797 0.18735 0.27118 1.17435 0.81432 0.74818 0.68583 0.74068 0.93651 0.95761 0.08549 0.17945 0.21446 0.51516 0.24417 0.51419 0.26252 0.51808 0.27312 0.51559 0.23614 0.51667 0.26729 0.51644 0.25065 0.51391 0.26957 0.51087 0.26646 0.51394 0.26355 0.51389 0.25530 0.51168 0.28368 0.51391 0.21821 0.51767 0.24008 0.51535 0.24521 0.51661 0.26257 0.51567 0.24169 0.51331 0.27234 0.51300 0.27032 0.51178 0.26829 0.51177 0.26833 0.51317 0.24322</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.275159 -0.024081 0.256177 -0.554185 -0.518928 -0.469650 -0.586787 0.467298 -0.638956 -0.550891 -0.448945 -0.006661 0.331269 -0.234459 -0.391372 -0.612405 -0.536882 0.240671 0.223296 0.208800 0.248270 0.216040 0.232909 0.216518 0.222668 0.222506 0.230802 0.204642 0.267883 0.242242 0.239439 0.220816 0.242636 0.214352 0.216680 0.219933 0.219899 0.243611</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">9.23024381e-01 -3.72061756e-01 1.06849754e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3461 -0.9457 0.2716</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5441</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.5646 -102.8087 -99.3879</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3641 6.1863 0.4294</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0225 -3.2216 0.1991 -5.3641 6.1863 0.4294</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">160.0870 -6.7962 -1.7578 7.8064 -37.6726 -10.0516 7.0967 4.5854 0.6835 -0.1993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3589.6032 -1870.7607 -815.0183 197.4095 -38.0365 354.2589 -34.4666 -56.1681 -82.6372 -814.9490 -751.2342 -448.8685 -29.2020 -26.8850 137.2249</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">-713.1378217</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.42E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.249E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2471403,-2.3952031,0.1480627,-3.9880937,4.5993477,0.3192775</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H21N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9230244 -0.3720618 0.1068498</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="3.31668499"
                        y3="-1.56619053"
                        z3="-1.10198266">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006071 0.000014489 0.000006481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000055606 -0.000023228 0.000015134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047262 -0.000065006 -0.000047735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010290 0.000041475 0.000040905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000054728 0.000012238 -0.000003829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014894 0.000034047 -0.000016936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021004 -0.000024594 -0.000001371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000029306 0.000083591 0.000061503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000044126 0.000040464 0.000000448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021494 0.000000976 -0.000013380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017145 -0.000032281 -0.000027668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031415 0.000037957 0.000022321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000021372 -0.000021853 -0.000051439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000029443 -0.000007495 0.000005476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012737 0.000019764 0.000029993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026438 -0.000040079 -0.000006412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002021 0.000007869 -0.000015225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019147 -0.000012428 0.000003136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010607 -0.000002831 0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002044 -0.000009298 0.000004358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017092 -0.000008198 0.000000482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010729 -0.000024753 0.000002911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005253 -0.000008777 -0.000009546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000472 0.000008914 0.000002057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003746 0.000004228 -0.000003412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008267 -0.000011213 -0.000002989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003669 -0.000011059 -0.000005272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000021773 -0.000019393 -0.000003227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000019714 -0.000009704 -0.000009228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007519 -0.000011714 0.000007107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002150 -0.000007324 0.000002943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001883 -0.000000497 0.000000441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005549 0.000002897 -0.000004954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011497 0.000009905 0.000014831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000020916 0.000010678 0.000012133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002819 0.000003244 -0.000003965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000009734 0.000010549 -0.000002929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004981 0.000008439 -0.000005187</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.3522971"
                        y3="-0.63745878"
                        z3="0.05255709"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.12608711"
                        y3="0.44579838"
                        z3="-0.34232632"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.60526357"
                        y3="-0.37211821"
                        z3="-1.59659872"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.36450448"
                        y3="0.30606183"
                        z3="0.65280657"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.14612832"
                        y3="-0.46467204"
                        z3="-1.41380986"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96444107"
                        y3="1.95679856"
                        z3="-0.7809055"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.21282392"
                        y3="-0.05341318"
                        z3="0.23013228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.17999738"
                        y3="-2.04100909"
                        z3="0.50498611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.19087848"
                        y3="-0.60751021"
                        z3="-0.62834019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.54235208"
                        y3="0.09369279"
                        z3="1.60863797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66139986"
                        y3="2.93397664"
                        z3="0.3337217"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.44993254"
                        y3="-1.02708057"
                        z3="-0.13420131"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.79672101"
                        y3="-0.32421637"
                        z3="2.09675884"/>
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                        x3="2.76631374"
                        y3="-0.89292523"
                        z3="1.23889017"/>
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                        id="a16"
                        x3="-1.44233591"
                        y3="3.99052159"
                        z3="0.67602517"/>
                  <atom elementType="C"
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                        x3="4.63307275"
                        y3="-2.02066332"
                        z3="-0.65094255"/>
                  <atom elementType="H"
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                        x3="-1.17231324"
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                        x3="-1.31592414"
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                        z3="-2.54847083"/>
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                        x3="-2.076118"
                        y3="-0.04998042"
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                        x3="-2.84250622"
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                        x3="-3.63222154"
                        y3="0.4792001"
                        z3="-1.73125115"/>
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                        x3="-3.60882521"
                        y3="-1.29275359"
                        z3="-1.97714588"/>
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                        x3="-1.89550194"
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                        x3="-0.1442233"
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                        z3="-1.52732778"/>
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                        x3="-3.9322567"
                        y3="-2.675726"
                        z3="0.00329073"/>
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                        id="a27"
                        x3="-3.36584371"
                        y3="-2.09616449"
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                        x3="-2.16967349"
                        y3="-2.47401522"
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                        y3="2.76274393"
                        z3="0.88354763"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.02891015"
                        y3="-0.20711148"
                        z3="3.1615899"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.73215391"
                        y3="-1.21341333"
                        z3="1.64002606"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.16039003"
                        y3="4.67590673"
                        z3="1.48367697"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.38359034"
                        y3="4.20580686"
                        z3="0.1537457"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.54584428"
                        y3="-2.83577576"
                        z3="0.094081"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.22249556"
                        y3="-1.18779539"
                        z3="-0.21974845"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.13257604"
                        y3="-2.39796225"
                        z3="-1.55545862"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H21NO/c1-4-8-15(9-10-16(2)12-15)13-6-5-7-14(11-13)17-3/h4-7,11H,1,8-10,12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,17,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3/rA:38ONCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s17;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217421</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H21NO)]</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="3.31669"
                        y3="-1.56619"
                        z3="-1.10198"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.3523"
                        y3="-0.63746"
                        z3="0.05256"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.12609"
                        y3="0.4458"
                        z3="-0.34233"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.60526"
                        y3="-0.37212"
                        z3="-1.5966"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.3645"
                        y3="0.30606"
                        z3="0.65281"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.14613"
                        y3="-0.46467"
                        z3="-1.41381"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96444"
                        y3="1.9568"
                        z3="-0.78091"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.21282"
                        y3="-0.05341"
                        z3="0.23013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1800"
                        y3="-2.04101"
                        z3="0.50499"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.19088"
                        y3="-0.60751"
                        z3="-0.62834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.54235"
                        y3="0.09369"
                        z3="1.60864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6614"
                        y3="2.93398"
                        z3="0.33372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.44993"
                        y3="-1.02708"
                        z3="-0.1342"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.79672"
                        y3="-0.32422"
                        z3="2.09676"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.76631"
                        y3="-0.89293"
                        z3="1.23889"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.44234"
                        y3="3.99052"
                        z3="0.67603"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.63307"
                        y3="-2.02066"
                        z3="-0.65094"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.17231"
                        y3="-1.38856"
                        z3="-1.58435"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.31592"
                        y3="0.10916"
                        z3="-2.54847"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.07612"
                        y3="-0.04998"
                        z3="1.65493"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.84251"
                        y3="1.29667"
                        z3="0.77207"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.63222"
                        y3="0.4792"
                        z3="-1.73125"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.60883"
                        y3="-1.29275"
                        z3="-1.97715"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8955"
                        y3="2.2636"
                        z3="-1.29747"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.14422"
                        y3="1.99638"
                        z3="-1.52733"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.93226"
                        y3="-2.67573"
                        z3="0.00329"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.36584"
                        y3="-2.09616"
                        z3="1.59197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.16967"
                        y3="-2.47402"
                        z3="0.30768"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.0041"
                        y3="-0.72858"
                        z3="-1.69988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.17772"
                        y3="0.53838"
                        z3="2.30268"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.27571"
                        y3="2.76274"
                        z3="0.88355"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.02891"
                        y3="-0.20711"
                        z3="3.16159"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.73215"
                        y3="-1.21341"
                        z3="1.64003"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.16039"
                        y3="4.67591"
                        z3="1.48368"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.38359"
                        y3="4.20581"
                        z3="0.15375"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.54584"
                        y3="-2.83578"
                        z3="0.09408"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.2225"
                        y3="-1.1878"
                        z3="-0.21975"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.13258"
                        y3="-2.39796"
                        z3="-1.55546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <formula concise="C15H21NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H21NO/c1-4-8-15(9-10-16(2)12-15)13-6-5-7-14(11-13)17-3/h4-7,11H,1,8-10,12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,17,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3/rA:38ONCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s17;/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-8523.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=000217421-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000217421</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000485 0.000100 0.120156 0.028078</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.566640e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1212.6892080459</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="3.316685"
                                 y3="-1.566191"
                                 z3="-1.101983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.352297"
                                 y3="-0.637459"
                                 z3="0.052557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.126087"
                                 y3="0.445798"
                                 z3="-0.342326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.605264"
                                 y3="-0.372118"
                                 z3="-1.596599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.364504"
                                 y3="0.306062"
                                 z3="0.652807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.146128"
                                 y3="-0.464672"
                                 z3="-1.41381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.964441"
                                 y3="1.956799"
                                 z3="-0.780906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.212824"
                                 y3="-0.053413"
                                 z3="0.230132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.179997"
                                 y3="-2.041009"
                                 z3="0.504986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.190878"
                                 y3="-0.60751"
                                 z3="-0.62834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.542352"
                                 y3="0.093693"
                                 z3="1.608638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.6614"
                                 y3="2.933977"
                                 z3="0.333722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.449933"
                                 y3="-1.027081"
                                 z3="-0.134201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.796721"
                                 y3="-0.324216"
                                 z3="2.096759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.766314"
                                 y3="-0.892925"
                                 z3="1.23889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.442336"
                                 y3="3.990522"
                                 z3="0.676025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.633073"
                                 y3="-2.020663"
                                 z3="-0.650943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.172313"
                                 y3="-1.388557"
                                 z3="-1.584349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.315924"
                                 y3="0.109161"
                                 z3="-2.548471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.076118"
                                 y3="-0.04998"
                                 z3="1.654932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.842506"
                                 y3="1.296672"
                                 z3="0.77207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.632222"
                                 y3="0.4792"
                                 z3="-1.731251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.608825"
                                 y3="-1.292754"
                                 z3="-1.977146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.895502"
                                 y3="2.263599"
                                 z3="-1.29747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.144223"
                                 y3="1.996379"
                                 z3="-1.527328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.932257"
                                 y3="-2.675726"
                                 z3="0.003291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.365844"
                                 y3="-2.096164"
                                 z3="1.591969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.169673"
                                 y3="-2.474015"
                                 z3="0.307683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.004099"
                                 y3="-0.728584"
                                 z3="-1.699881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.177722"
                                 y3="0.538379"
                                 z3="2.302683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.275707"
                                 y3="2.762744"
                                 z3="0.883548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.02891"
                                 y3="-0.207111"
                                 z3="3.16159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.732154"
                                 y3="-1.213413"
                                 z3="1.640026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.16039"
                                 y3="4.675907"
                                 z3="1.483677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.38359"
                                 y3="4.205807"
                                 z3="0.153746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.545844"
                                 y3="-2.835776"
                                 z3="0.094081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.222496"
                                 y3="-1.187795"
                                 z3="-0.219748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.132576"
                                 y3="-2.397962"
                                 z3="-1.555459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21NO/c1-4-8-15(9-10-16(2)12-15)13-6-5-7-14(11-13)17-3/h4-7,11H,1,8-10,12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,17,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3/rA:38ONCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.831605 0.000000 4.935930 2.507068 0.000000 5.088815 2.417074 1.572195 0.000000 6.233821 1.492068 1.594833 2.469049 0.000000 6.563424 1.490836 2.461219 1.554426 2.340058 0.000000 5.553610 3.623078 1.581647 2.549483 2.596275 3.320218 0.000000 3.700943 3.617006 1.539351 2.596914 2.636379 3.762212 2.539508 0.000000 6.709298 1.484699 3.334770 3.111533 2.489101 2.483498 4.748123 3.941740 0.000000 2.379593 4.594013 2.561169 2.968391 3.888019 4.409874 3.353261 1.414421 4.737499 0.000000 4.218958 4.257260 2.591125 3.886229 3.067332 4.801234 3.384008 1.424959 4.430675 2.432353 0.000000 6.175591 4.480528 2.619926 3.943004 3.147748 4.558350 1.512979 3.114402 5.578812 4.110794 3.337910 0.000000 1.406592 5.818295 3.873062 4.360299 5.057218 5.767981 4.580362 2.466865 5.756103 1.416133 2.816467 5.058589 0.000000 3.752965 5.548808 3.883924 5.021622 4.449499 6.064287 4.594344 2.462998 5.499895 2.805970 1.409380 4.445951 2.428557 0.000000 2.497175 6.237792 4.409445 5.236595 5.301543 6.494397 5.110679 2.871008 6.100437 2.459676 2.460922 5.216678 1.415441 1.414030 0.000000 7.529054 5.045282 3.701638 4.921788 3.798181 5.207597 2.546971 4.392242 6.279179 5.456838 4.471468 1.357689 6.401763 5.579152 6.471291 0.000000 1.463851 8.134759 6.272687 6.521412 7.488625 7.969883 6.867988 4.917821 7.898142 3.721051 5.129348 7.317750 2.453636 4.297987 2.885836 8.649034 0.000000 4.518333 2.827709 2.215765 1.104873 3.049249 2.185999 3.446758 2.644533 2.970153 2.666207 3.915649 4.756504 3.918451 4.847529 4.871254 5.840950 5.913824 0.000000 5.134218 3.386680 2.239741 1.105173 3.374385 2.228539 2.581006 3.175553 4.173919 3.237990 4.553568 4.088401 4.615347 5.608434 5.657998 5.047605 6.597524 1.786985 0.000000 6.243541 2.131049 2.266582 3.301201 1.101901 3.276289 3.346086 2.696168 2.550514 4.024604 2.622817 3.556828 4.963956 3.907595 4.932828 4.205424 7.363009 3.619612 4.274555 0.000000 7.045828 2.125664 2.216294 3.150591 1.106353 2.823578 2.524803 3.384002 3.365316 4.674959 3.688396 2.762271 5.850732 5.089647 6.039132 3.037520 8.301443 3.943692 3.842737 1.783330 0.000000 7.270964 2.123030 2.865474 2.202597 2.705701 1.108129 3.194293 4.349147 3.399517 5.065535 5.360088 4.372165 6.466225 6.691230 7.186496 4.787480 8.702384 3.092127 2.483951 3.764004 2.749278 0.000000 6.985941 2.148235 3.443717 2.237553 3.319819 1.103248 4.356989 4.583999 2.627691 5.032493 5.657946 5.647360 6.338421 6.837741 7.151584 6.296507 8.379591 2.469830 2.747576 4.133481 3.853642 1.789087 0.000000 6.470889 3.515816 2.192875 2.668468 2.802765 3.003508 1.108079 3.485276 4.840292 4.268108 4.370021 2.152487 5.573560 5.643588 6.174892 2.661260 7.835508 3.734106 2.557834 3.755256 2.472804 2.527537 4.005631 0.000000 4.985048 4.441270 2.184625 2.783742 3.541159 3.883438 1.109716 2.723563 5.444881 3.061195 3.731740 2.147107 4.220398 4.720851 4.946844 3.242910 6.302954 3.538080 2.444833 4.248127 3.613524 3.809141 4.798354 1.786398 0.000000 7.416189 2.119744 4.211645 3.644332 3.430857 2.741338 5.557264 4.910161 1.104744 5.560844 5.501722 6.502035 6.593124 6.537079 7.041018 7.147807 8.615220 3.434341 4.594810 3.614929 4.190289 3.612785 2.437078 5.498844 6.206493 0.000000 7.224572 2.120800 3.901228 4.029757 2.766839 3.427061 5.274825 4.339850 1.104135 5.282952 4.479927 5.848036 6.160021 5.481486 6.259058 6.448766 8.307769 3.924447 5.119460 2.419551 3.529512 4.212748 3.666482 5.433074 6.071060 1.783427 0.000000 5.736848 2.199233 3.168105 2.891854 2.808184 2.820366 4.719081 3.397296 1.116771 3.956423 3.954831 5.614441 4.861033 4.853319 5.266019 6.515745 6.884900 2.398485 3.944528 2.774847 3.858295 3.875278 2.947368 5.009658 5.239669 1.800012 1.795268 0.000000 2.531229 4.696544 2.785646 2.635623 4.237112 4.168437 3.454120 2.192469 4.908213 1.094416 3.440298 4.508190 2.151950 3.899518 3.430566 5.822365 3.992392 2.277209 2.608530 4.604673 5.000857 4.791158 4.655559 4.186022 2.962067 5.573129 5.639411 4.141216 0.000000 5.313365 4.064922 2.811412 4.251033 2.749196 4.861056 3.484159 2.190482 4.347253 3.431767 1.094509 3.138414 3.910708 2.164463 3.442039 4.020268 6.198093 4.450990 5.001343 2.090372 3.165258 5.311280 5.782945 4.346062 4.098277 5.451074 4.196433 4.125823 4.361469 0.000000 5.650625 5.041264 2.972546 4.417753 3.613757 5.234790 2.226639 2.891651 5.929692 3.805516 2.778613 1.099909 4.486184 3.648930 4.437714 2.121833 6.649984 5.041882 4.620990 3.746669 3.447470 5.227203 6.302398 3.117713 2.564367 6.932443 6.113243 5.808197 4.403866 2.677189 0.000000 4.656556 6.229661 4.760013 5.989558 5.085216 6.912427 5.402401 3.451846 6.128086 3.902075 2.170714 5.010094 3.422258 1.096125 2.170456 5.987295 4.960448 5.845304 6.625160 4.375610 5.630441 7.513942 7.705147 6.433400 5.618169 7.183622 5.927529 5.559833 4.995605 2.482479 4.133187 0.000000 2.795654 7.282941 5.503200 6.298536 6.360239 7.562889 6.161912 3.964730 7.053443 3.459868 3.447368 6.181472 2.196973 2.178343 1.093833 7.401728 2.590723 5.872058 6.691472 5.923666 7.090841 8.274327 8.184143 7.238025 5.946528 7.972481 7.152841 6.180276 4.339622 4.335322 5.322510 2.495765 0.000000 8.105160 5.923210 4.607525 5.930309 4.608230 6.226085 3.544049 5.081689 7.081921 6.156588 4.889952 2.146091 6.940896 5.841370 6.818417 1.096151 9.108505 6.796370 6.094061 4.816834 3.841240 5.835929 7.321000 3.754251 4.156756 7.995080 7.122970 7.315941 6.635403 4.330767 2.466318 6.068846 7.658036 0.000000 8.208895 4.940229 3.995631 4.962549 3.931595 4.985185 2.818793 4.988803 6.307166 6.046197 5.252364 2.148460 7.129444 6.463080 7.327763 1.097762 9.415414 5.982063 5.022389 4.523253 3.009318 4.358887 6.022962 2.473142 3.566840 7.055246 6.538207 6.685019 6.265827 4.788926 3.112379 6.927563 8.305378 1.867064 0.000000 2.133834 8.198473 6.567342 6.838431 7.611585 8.189158 7.355108 5.151225 7.777475 4.091804 5.186870 7.775787 2.777829 4.228041 2.872627 9.099192 1.107736 6.132609 7.072203 7.351687 8.492615 9.011197 8.553919 8.332525 6.926429 8.480098 8.086130 6.728645 4.494721 6.210871 7.085249 4.759669 2.384135 9.535065 9.879499 0.000000 2.133925 8.596749 6.556535 7.012799 7.781743 8.484254 6.962870 5.156164 8.476739 4.093607 5.185456 7.205246 2.778534 4.224678 2.871829 8.487483 1.107708 6.541867 7.060877 7.620946 8.497090 9.136167 9.005093 7.983702 6.375767 9.277564 8.824230 7.521749 4.494056 6.205215 6.426098 4.753333 2.383387 8.833227 9.331826 1.808919 0.000000 2.048156 8.813521 6.980654 7.035924 8.270090 8.502624 7.532429 5.734911 8.571565 4.427443 6.106555 8.097452 3.331045 5.363492 3.958878 9.435132 1.100003 6.385245 6.989627 8.233159 9.092285 9.226627 8.821077 8.437452 6.866996 9.202068 9.067554 7.536572 4.455559 7.190732 7.494719 6.056659 3.684489 9.943711 10.150069 1.804693 1.804637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H21NO</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="3.686984"
                                 y3="-0.643355"
                                 z3="-1.052075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.898212"
                                 y3="-1.539656"
                                 z3="0.529908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.154054"
                                 y3="0.026218"
                                 z3="-0.359665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.363701"
                                 y3="-1.209924"
                                 z3="-1.308243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.260785"
                                 y3="-0.211043"
                                 z3="0.763876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.786697"
                                 y3="-1.719784"
                                 z3="-0.9458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.501612"
                                 y3="1.332629"
                                 z3="-1.1807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.284776"
                                 y3="0.141276"
                                 z3="0.175248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.269736"
                                 y3="-2.641327"
                                 z3="1.301704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.373959"
                                 y3="-0.296507"
                                 z3="-0.613812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.573798"
                                 y3="0.754117"
                                 z3="1.428803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.512924"
                                 y3="2.621294"
                                 z3="-0.388032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.709912"
                                 y3="-0.15497"
                                 z3="-0.165896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.90467"
                                 y3="0.894076"
                                 z3="1.871007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.990626"
                                 y3="0.440536"
                                 z3="1.087119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.588998"
                                 y3="3.436426"
                                 z3="-0.243313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.087706"
                                 y3="-0.527708"
                                 z3="-0.642854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.623083"
                                 y3="-1.998919"
                                 z3="-1.085272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.264568"
                                 y3="-0.942595"
                                 z3="-2.376005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.853687"
                                 y3="-0.172232"
                                 z3="1.787082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.033145"
                                 y3="0.576498"
                                 z3="0.678683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.559543"
                                 y3="-1.096791"
                                 z3="-1.438282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.964695"
                                 y3="-2.771076"
                                 z3="-1.229097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.4912"
                                 y3="1.183451"
                                 z3="-1.656411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.752967"
                                 y3="1.417623"
                                 z3="-1.995425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.783305"
                                 y3="-3.588968"
                                 z3="1.059461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.40737"
                                 y3="-2.451556"
                                 z3="2.380665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.17729"
                                 y3="-2.777957"
                                 z3="1.114429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.21706"
                                 y3="-0.757598"
                                 z3="-1.593874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.238917"
                                 y3="1.126863"
                                 z3="2.060075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.561172"
                                 y3="2.904938"
                                 z3="0.084741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.105662"
                                 y3="1.363731"
                                 z3="2.840809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.015416"
                                 y3="0.556399"
                                 z3="1.451603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.530857"
                                 y3="4.368777"
                                 z3="0.330176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.558512"
                                 y3="3.199169"
                                 z3="-0.700296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.284559"
                                 y3="-1.093369"
                                 z3="0.289002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.381495"
                                 y3="0.530904"
                                 z3="-0.50127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.666084"
                                 y3="-0.96472"
                                 z3="-1.470204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H21NO/c1-4-8-15(9-10-16(2)12-15)13-6-5-7-14(11-13)17-3/h4-7,11H,1,8-10,12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,17,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,11.3,13.3,14.3/rA:38ONCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6508879 0.2916932 0.2493600</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= 10440 NPrTT= 52423 LenC2= 9586 LenP2D= 31391.</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= 212 RedAO= T EigKep= 6.13D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38.</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">-712.855596376719</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.953138746122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097542369403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.120043992931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166905246809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.119760002441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000283990490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.136811602022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017051599581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137434535957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000622933935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137458542842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024006885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137470908579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012365738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137827684590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356776011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137827759066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137828100352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137828233603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137828254979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137828255602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137828255709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.137828255763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-713.137828256</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.094015571479e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.083405634233e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.448177040783e+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=259882381.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156358 IEndB=      156358 NGot=   402653184 MDV=   147602496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602496 LenY=   147557111</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=  22578 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652588 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=259737108.</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= 22578 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 3.29D+02 7.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 6.40D+01 1.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 2.82D-01 6.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 9.51D-05 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.02D-08 8.45D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 6.40D-13 5.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 4.18D-16 1.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 518 with 117 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 170.52 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">215.775 -12.319 150.281 1.421 16.693 145.504</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">357.861 -32.878 237.386 -4.897 54.632 280.198</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">PT2749.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 14:58:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.78996 -13.97843 -9.96136 -9.95021 -9.91636 -9.91210 -9.91077 -9.90581 -9.90459 -9.90303 -9.90153 -9.89973 -9.89705 -9.89566 -9.89472 -9.88823 -9.88817 -0.96504 -0.83847 -0.77578 -0.73350 -0.69255 -0.68365 -0.66919 -0.64307 -0.62908 -0.61820 -0.58944 -0.55203 -0.53595 -0.50716 -0.50048 -0.49132 -0.46465 -0.43259 -0.42988 -0.42490 -0.41878 -0.41115 -0.39993 -0.39460 -0.38315 -0.37749 -0.37372 -0.36234 -0.34940 -0.34370 -0.33703 -0.33293 -0.32497 -0.31856 -0.30784 -0.30583 -0.29824 -0.28888 -0.28378 -0.27390 -0.27198 -0.26748 -0.22457 -0.21513 -0.19052 -0.15301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.03593 -0.02846 -0.01539 0.04497 0.07034 0.08794 0.09128 0.09446 0.10311 0.10892 0.11116 0.11576 0.12116 0.12244 0.12718 0.13020 0.14115 0.14569 0.15482 0.15932 0.16404 0.16656 0.16854 0.17384 0.17804 0.18085 0.18289 0.18917 0.19690 0.20054 0.21525 0.21936 0.22664 0.23179 0.23758 0.24066 0.24465 0.25155 0.26479 0.27225 0.28588 0.28886 0.29694 0.29955 0.30651 0.31064 0.32118 0.32780 0.32872 0.33839 0.35378 0.36176 0.36628 0.37025 0.37533 0.38196 0.38449 0.39140 0.39501 0.39848 0.40124 0.40957 0.41089 0.42085 0.42908 0.44205 0.44629 0.45353 0.46047 0.46655 0.49728 0.50393 0.51632 0.53017 0.53743 0.54435 0.54578 0.57094 0.58793 0.60226 0.60585 0.63603 0.64172 0.66142 0.67310 0.67576 0.73331 0.74907 0.76536 0.76996 0.79857 0.80020 0.82585 0.84456 0.85681 0.86163 0.89736 0.91163 0.93478 0.94518 0.96115 0.96537 1.00123 1.00534 1.02285 1.04445 1.05018 1.05240 1.06203 1.07589 1.09629 1.10116 1.11125 1.11905 1.13290 1.16319 1.16777 1.19272 1.21056 1.22090 1.23982 1.25357 1.28346 1.30083 1.33920 1.35770 1.40342 1.46008 1.48541 1.52675 1.56450 1.78980 22.32648 22.43638 22.51341 22.53194 22.55648 22.57323 22.60664 22.63062 22.65313 22.67424 22.68607 22.70307 22.72699 22.74662 22.79994 31.55156 41.56164</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.275234 -0.023947 0.256019 -0.554056 -0.519141 -0.469910 -0.586847 0.467384 -0.638937 -0.550827 -0.448970 -0.006626 0.331583 -0.234446 -0.391651 -0.612303 -0.536862 0.240688 0.223305 0.208868 0.248306 0.216085 0.232964 0.216539 0.222639 0.222492 0.230792 0.204667 0.267903 0.242228 0.239452 0.220793 0.242667 0.214302 0.216668 0.219916 0.219888 0.243607</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.275234 -0.023947 0.256019 -0.090062 -0.061967 -0.020861 -0.147669 0.467384 0.019014 -0.282923 -0.206743 0.232826 0.331583 -0.013653 -0.148984 -0.181333 0.146549</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">9.95652536e-01 -2.47130347e-02 9.90342747e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.15774732e+02 -1.23189310e+01 1.50280785e+02 1.42134250e+00 1.66933369e+01 1.45503510e+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"
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H21NO/c1-4-8-15(9-10-16(2)12-15)13-6-5-7-14(11-13)17-3/h4-7,11H,1,8-10,12H2,2-3H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
