<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170534</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-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="4.0757" y3="0.1642" z3="0.2613"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.3545"
                        y3="-1.0422"
                        z3="0.1937"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0269"
                        y3="-0.7491"
                        z3="0.2057"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9588"
                        y3="-1.6840"
                        z3="-0.2451"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3195"
                        y3="-1.3773"
                        z3="-0.2265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.7481"
                        y3="-0.1356"
                        z3="0.2429"/>
                  <atom elementType="C" id="a7" x3="0.4554" y3="0.4925" z3="0.6751"/>
                  <atom elementType="C" id="a8" x3="1.8160" y3="0.7992" z3="0.6936"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4978"
                        y3="-0.2349"
                        z3="0.0475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5276"
                        y3="-3.0212"
                        z3="-0.7533"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6980"
                        y3="-0.6018"
                        z3="0.6602"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4363"
                        y3="0.9360"
                        z3="-0.7113"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4338"
                        y3="1.5361"
                        z3="0.1016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8314"
                        y3="0.1982"
                        z3="0.5146"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5697"
                        y3="1.7360"
                        z3="-0.8567"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7672"
                        y3="1.3670"
                        z3="-0.2437"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.7931"
                        y3="1.6171"
                        z3="-0.5597"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0550"
                        y3="-2.0985"
                        z3="-0.5746"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2442"
                        y3="1.2292"
                        z3="1.0603"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.5692"
                        y3="-2.0200"
                        z3="0.3651"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1099"
                        y3="1.7637"
                        z3="1.0971"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.3660"
                        y3="-3.5842"
                        z3="-1.1781"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1069"
                        y3="-3.6211"
                        z3="0.0603"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2182"
                        y3="-2.9118"
                        z3="-1.5478"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7612"
                        y3="-1.5098"
                        z3="1.2546"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.5242"
                        y3="1.2366"
                        z3="-1.2194"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7233"
                        y3="2.0714"
                        z3="-0.5408"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.4716"
                        y3="2.0151"
                        z3="1.0861"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.7638"
                        y3="-0.0889"
                        z3="0.9917"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5216"
                        y3="2.6434"
                        z3="-1.4516"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.6499"
                        y3="1.9893"
                        z3="-0.3581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.1048"
                        y3="2.6575"
                        z3="-0.6883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.5456"
                        y3="1.0952"
                        z3="0.0407"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.7749"
                        y3="1.1297"
                        z3="-1.5402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 17 N 1 O 1"/>
               <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/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,13,16,14,15,11,12,8,7,5,4,9,6,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s6s7;s2;s4;s9;s9;s1;s11;s12;s14s15;s13;s5;s7;s2;s8;s10;s10;s10;s11;s12;s13;s13;s14;s15;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-24507.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=000170534.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170534</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 13 3 9 20 4 7 5 10 6 18 8 8 19 21 11 12 22 23 24 14 25 15 26 17 27 28 16 29 16 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3612 1.4268 1.4122 1.4072 1.0157 1.3949 1.3948 1.395 1.4941 1.3949 1.0873 1.3949 1.3949 1.0865 1.086 1.3966 1.3966 1.0956 1.0949 1.0952 1.3949 1.0871 1.3949 1.0865 1.5138 1.0973 1.0955 1.3947 1.086 1.395 1.0861 1.086 1.0937 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 3 3 9 2 2 4 3 3 5 4 4 6 1 1 5 3 3 8 6 6 7 2 2 11 4 4 4 22 22 23 9 9 14 9 9 15 1 1 1 17 17 27 11 11 16 12 12 16 14 14 15 13 13 13 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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="58">13 9 20 20 4 7 7 5 10 10 6 18 18 5 8 8 8 19 19 7 21 21 11 12 12 22 23 24 23 24 24 14 25 25 15 26 26 17 27 28 27 28 28 16 29 29 16 30 30 15 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.0682 132.5748 113.9009 113.4588 120.7745 119.2169 120.0086 120.0005 121.1293 118.8702 119.9937 120.6452 119.3611 120.019 119.9847 119.9963 119.9901 121.6717 118.3127 120.0108 122.3013 117.6568 120.1265 120.1083 119.7651 111.7739 110.3962 110.7253 107.4934 106.928 109.3988 120.1191 120.615 119.2659 120.1111 121.5339 118.3395 109.0083 111.8438 109.1769 107.4317 109.7677 109.5825 119.9975 120.0082 119.9943 119.9999 120.0179 119.9813 120.0072 120.0026 119.9902 110.9887 110.6117 110.6337 108.7843 108.8351 106.8703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">13 13 6 6 6 9 9 20 20 3 3 20 20 2 2 7 7 2 2 4 4 3 3 10 10 3 3 3 5 5 5 4 4 18 18 1 1 5 5 3 3 19 19 2 2 12 12 2 2 11 11 9 9 25 25 9 9 26 26 1 1 1 27 27 27 28 28 28 11 11 29 29 12 12 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">6 6 13 13 13 3 3 3 3 9 9 9 9 4 4 4 4 7 7 7 7 5 5 5 5 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 8 17 27 28 4 7 4 7 11 12 11 12 5 10 5 10 8 19 8 19 6 18 6 18 22 23 24 22 23 24 1 8 1 8 7 21 7 21 6 21 6 21 14 25 14 25 15 26 15 26 16 29 16 29 16 30 16 30 32 33 34 32 33 34 32 33 34 15 31 15 31 14 31 14 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">149.9925 -30.0078 -150.5988 -31.9495 89.4979 -149.9313 30.0455 33.2664 -146.7568 -150.0475 29.9727 26.7656 -153.2142 179.9776 -0.0107 0.001 -179.9873 -179.9733 1.8946 0.0037 -178.1284 -0.0025 179.9465 179.9861 -0.0649 173.1184 -67.2868 54.0161 -6.87 112.7247 -125.9723 179.9989 -0.0008 0.0492 -179.9504 -179.9941 -2.0697 0.0056 177.93 -0.007 -178.0263 178.1873 0.168 -179.9666 0.0725 0.0133 -179.9476 179.9744 1.4316 -0.0055 -178.5483 -0.0145 179.9904 179.9469 -0.0482 -0.001 -179.6656 178.5878 -1.0768 -179.3917 -58.5434 59.6812 59.2328 -179.9189 -61.6944 -59.8544 60.9939 179.2185 0.008 179.9265 -179.9969 -0.0783 -0.0002 -179.9188 179.6645 -0.2541</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 47379 LenC2= 8191 LenP2D= 26654.</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= 204 RedAO= T EigKep= 3.81D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 179</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="96">0.00355 0.00490 0.00842 0.01532 0.01558 0.01619 0.01773 0.01877 0.01968 0.02078 0.02121 0.02143 0.02151 0.02154 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02164 0.02168 0.02227 0.02264 0.02829 0.05521 0.05574 0.05732 0.05792 0.07122 0.07222 0.11046 0.13575 0.14620 0.15688 0.15992 0.15994 0.15998 0.15999 0.15999 0.16000 0.16000 0.16004 0.16009 0.16021 0.16079 0.16084 0.16121 0.20561 0.21929 0.22013 0.22265 0.22743 0.23137 0.23612 0.23661 0.24615 0.24948 0.25031 0.28730 0.30847 0.33146 0.33813 0.34094 0.34145 0.34209 0.34237 0.34242 0.34374 0.34431 0.34498 0.35116 0.35149 0.35217 0.35248 0.35275 0.35313 0.35371 0.36618 0.38042 0.42088 0.42312 0.42650 0.42998 0.43971 0.44931 0.45559 0.45721 0.46133 0.46407 0.46428 0.46489 0.46556 0.49244 0.50781 0.55904</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.67188942D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00051390 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.66004 2.78507 2.68543 2.66603 1.92916 2.71094 2.67770 2.66129 2.86945 2.67613 2.06944 2.67417 2.66774 2.06693 2.06699 2.69473 2.69260 2.08323 2.09765 2.09146 2.66250 2.07477 2.66560 2.06648 2.88493 2.09798 2.09790 2.67428 2.07138 2.67322 2.07184 2.06897 2.08869 2.08515 2.08510 2.05046 2.25046 2.02087 2.01123 2.06906 2.13391 2.07938 2.07695 2.10282 2.10342 2.12082 2.09964 2.06264 2.01522 2.18146 2.08650 2.11785 2.08662 2.07834 2.08460 2.12079 2.07766 2.06544 2.14777 2.06901 1.93611 1.95853 1.94222 1.86495 1.88587 1.87240 2.10719 2.08342 2.09256 2.09634 2.09560 2.09067 1.86513 1.91155 1.91218 1.94126 1.94094 1.89259 2.10506 2.08280 2.09530 2.11535 2.07615 2.09161 2.07335 2.10456 2.10527 1.92303 1.93054 1.93049 1.89427 1.89460 1.88993 -3.13297 0.00657 -3.13841 -1.03373 1.04011 -2.66807 0.51803 0.51345 -2.58363 -2.82034 0.36910 0.28151 -2.81224 -3.10269 0.03896 -0.00418 3.13746 3.11729 0.00534 0.02045 -3.09150 -0.01389 -3.14096 3.12765 0.00058 3.02841 -1.17017 0.92819 -0.11314 1.97148 -2.21335 -3.12758 0.01594 -0.00022 -3.13987 -3.13913 -0.01495 0.00033 3.12451 -0.01854 3.14004 3.09355 -0.03106 -3.09643 0.05162 -0.00048 -3.13562 3.10198 -0.00279 0.00832 -3.09645 -0.01017 3.14019 3.12493 -0.00789 -0.00572 -3.13394 3.09915 -0.02906 3.14148 -1.04724 1.04664 1.05588 -3.13285 -1.03896 -1.05551 1.03895 3.13284 0.01274 -3.13312 -3.13769 -0.00037 -0.00483 3.14104 3.12326 -0.01405</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00010 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">0.00004 0.00004 0.00002 0.00004 -0.00005 0.00007 0.00005 -0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00008 0.00000 0.00003 0.00002 0.00006 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00006 0.00000 0.00001 0.00002 0.00007 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00020 -0.00014 0.00005 0.00008 -0.00010 0.00011 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00006 -0.00001 0.00006 0.00002 -0.00012 0.00010 -0.00003 -0.00014 0.00017 -0.00010 0.00013 -0.00004 -0.00004 0.00004 -0.00002 0.00000 0.00010 -0.00007 0.00003 -0.00006 0.00003 -0.00001 -0.00011 0.00012 -0.00005 0.00001 -0.00004 0.00014 0.00002 -0.00009 0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 -0.00004 0.00002 0.00002 -0.00008 -0.00001 -0.00003 -0.00001 0.00002 0.00012 -0.00072 -0.00098 0.00042 0.00057 0.00045 -0.00027 -0.00005 -0.00024 -0.00003 -0.00012 0.00005 -0.00014 0.00002 0.00011 0.00020 -0.00009 -0.00001 -0.00010 -0.00012 0.00012 0.00010 -0.00001 0.00008 -0.00009 -0.00001 -0.00009 -0.00010 -0.00018 -0.00001 -0.00001 -0.00009 -0.00016 0.00009 -0.00024 0.00001 0.00021 0.00003 -0.00006 -0.00024 -0.00004 0.00014 -0.00002 0.00015 0.00020 0.00030 0.00005 0.00015 -0.00014 -0.00018 0.00003 -0.00001 -0.00008 0.00000 -0.00018 -0.00010 -0.00007 0.00000 -0.00004 0.00003 -0.00002 -0.00009 0.00003 -0.00009 -0.00016 -0.00004 -0.00009 -0.00016 -0.00004 0.00003 0.00007 -0.00004 0.00000 0.00004 0.00000 -0.00003 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00021 0.00006 -0.00005 -0.00007 0.00003 0.00004 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00005 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00013 0.00005 0.00002 -0.00007 0.00004 -0.00008 0.00004 -0.00006 0.00000 0.00006 -0.00003 0.00005 -0.00002 0.00001 -0.00010 0.00009 0.00002 -0.00010 0.00007 -0.00006 -0.00007 0.00014 0.00006 -0.00004 -0.00002 0.00005 -0.00004 0.00005 -0.00004 0.00000 -0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00012 0.00009 -0.00018 0.00002 0.00012 0.00005 -0.00002 -0.00003 0.00005 0.00004 0.00002 -0.00006 -0.00001 0.00009 -0.00009 0.00000 0.00004 -0.00001 -0.00001 -0.00006 0.00003 0.00067 0.00066 -0.00083 -0.00082 -0.00081 0.00056 0.00055 0.00043 0.00042 -0.00012 -0.00025 0.00001 -0.00012 0.00023 0.00014 0.00023 0.00015 -0.00012 -0.00001 -0.00013 -0.00002 -0.00024 -0.00004 -0.00015 0.00005 -0.00039 -0.00043 -0.00045 -0.00047 -0.00052 -0.00053 0.00013 0.00013 -0.00007 -0.00006 -0.00002 0.00026 -0.00003 0.00025 0.00003 -0.00024 -0.00009 -0.00035 -0.00003 -0.00007 0.00010 0.00005 0.00014 0.00011 0.00001 -0.00003 -0.00015 -0.00008 -0.00011 -0.00003 -0.00006 -0.00010 -0.00003 -0.00007 -0.00084 -0.00083 -0.00077 -0.00090 -0.00088 -0.00082 -0.00106 -0.00105 -0.00099 0.00010 0.00000 0.00002 -0.00007 0.00000 0.00010 0.00005 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00025 0.00009 -0.00003 -0.00003 -0.00002 0.00011 0.00005 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00010 0.00003 0.00001 0.00008 0.00007 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00033 -0.00009 0.00008 0.00001 -0.00006 0.00004 0.00002 -0.00006 -0.00001 0.00007 -0.00006 0.00006 -0.00001 -0.00005 -0.00010 0.00015 0.00004 -0.00022 0.00017 -0.00010 -0.00021 0.00031 -0.00004 0.00010 -0.00006 0.00001 0.00000 0.00002 -0.00004 0.00010 -0.00009 0.00005 -0.00010 0.00005 -0.00003 -0.00009 0.00013 -0.00017 0.00011 -0.00022 0.00016 0.00014 -0.00004 -0.00002 -0.00005 0.00006 0.00009 -0.00003 -0.00006 -0.00004 0.00011 -0.00007 -0.00008 0.00003 -0.00004 -0.00002 -0.00004 0.00014 -0.00005 -0.00032 -0.00041 -0.00025 -0.00036 0.00029 0.00050 0.00018 0.00039 -0.00023 -0.00020 -0.00013 -0.00010 0.00034 0.00034 0.00014 0.00014 -0.00022 -0.00013 -0.00001 0.00008 -0.00024 0.00004 -0.00024 0.00004 -0.00048 -0.00053 -0.00063 -0.00048 -0.00053 -0.00063 -0.00004 0.00022 -0.00031 -0.00005 0.00019 0.00029 -0.00009 0.00001 -0.00001 -0.00010 -0.00011 -0.00020 0.00017 0.00022 0.00014 0.00020 0.00000 -0.00007 0.00003 -0.00004 -0.00023 -0.00008 -0.00028 -0.00013 -0.00013 -0.00010 -0.00006 -0.00003 -0.00087 -0.00092 -0.00074 -0.00099 -0.00104 -0.00087 -0.00115 -0.00121 -0.00103 0.00013 0.00007 -0.00002 -0.00008 0.00005 0.00010 0.00002 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.66029 2.78517 2.68540 2.66600 1.92914 2.71105 2.67776 2.66130 2.86942 2.67611 2.06945 2.67414 2.66763 2.06696 2.06700 2.69481 2.69267 2.08322 2.09769 2.09147 2.66248 2.07479 2.66555 2.06648 2.88493 2.09802 2.09792 2.67429 2.07138 2.67323 2.07186 2.06896 2.08870 2.08513 2.08508 2.05013 2.25037 2.02095 2.01125 2.06899 2.13394 2.07940 2.07689 2.10281 2.10348 2.12077 2.09970 2.06262 2.01517 2.18136 2.08666 2.11789 2.08640 2.07851 2.08451 2.12058 2.07797 2.06540 2.14787 2.06895 1.93611 1.95853 1.94224 1.86491 1.88597 1.87231 2.10724 2.08332 2.09261 2.09631 2.09550 2.09079 1.86496 1.91166 1.91197 1.94143 1.94109 1.89255 2.10504 2.08275 2.09536 2.11544 2.07613 2.09155 2.07331 2.10467 2.10520 1.92296 1.93057 1.93045 1.89425 1.89456 1.89008 -3.13302 0.00625 -3.13882 -1.03398 1.03975 -2.66778 0.51853 0.51364 -2.58324 -2.82057 0.36890 0.28138 -2.81234 -3.10235 0.03930 -0.00404 3.13760 3.11707 0.00520 0.02044 -3.09142 -0.01414 -3.14093 3.12741 0.00062 3.02792 -1.17069 0.92756 -0.11362 1.97095 -2.21398 -3.12762 0.01616 -0.00052 -3.13993 -3.13894 -0.01466 0.00024 3.12452 -0.01855 3.13993 3.09344 -0.03126 -3.09625 0.05185 -0.00033 -3.13542 3.10198 -0.00286 0.00836 -3.09648 -0.01040 3.14011 3.12465 -0.00802 -0.00585 -3.13404 3.09909 -0.02909 3.14061 -1.04816 1.04590 1.05489 -3.13389 -1.03983 -1.05666 1.03775 3.13181 0.01287 -3.13305 -3.13771 -0.00045 -0.00479 3.14114 3.12328 -0.01398</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 0.000015 0.003073 0.000514</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">-1.312079e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 13 3 9 20 4 7 5 10 6 18 8 8 19 21 11 12 22 23 24 14 25 15 26 17 27 28 16 29 16 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4076 1.4738 1.4211 1.4108 1.0209 1.4346 1.417 1.4083 1.5184 1.4161 1.0951 1.4151 1.4117 1.0938 1.0938 1.426 1.4249 1.1024 1.11 1.1068 1.4089 1.0979 1.4106 1.0935 1.5266 1.1102 1.1102 1.4152 1.0961 1.4146 1.0964 1.0949 1.1053 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 3 3 9 2 2 4 3 3 5 4 4 6 1 1 5 3 3 8 6 6 7 2 2 11 4 4 4 22 22 23 9 9 14 9 9 15 1 1 1 17 17 27 11 11 16 12 12 16 14 14 15 13 13 13 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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="58">13 9 20 20 4 7 7 5 10 10 6 18 18 5 8 8 8 19 19 7 21 21 11 12 12 22 23 24 23 24 24 14 25 25 15 26 26 17 27 28 27 28 28 16 29 29 16 30 30 15 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.4826 128.9419 115.7876 115.2352 118.5482 122.2638 119.1398 119.0005 120.4827 120.5168 121.5141 120.3005 118.1803 115.4636 124.9884 119.5479 121.3438 119.5548 119.08 119.439 121.5126 119.0411 118.3412 123.0582 118.5455 110.9308 112.2154 111.2809 106.8535 108.0522 107.2807 120.7329 119.371 119.8951 120.1113 120.0689 119.7863 106.864 109.5237 109.56 111.2261 111.2079 108.4373 120.6108 119.3355 120.0517 121.2005 118.9548 119.8403 118.7943 120.5822 120.6231 110.1818 110.6117 110.6088 108.5336 108.5524 108.2851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">13 13 6 6 6 9 9 20 20 3 3 20 20 2 2 7 7 2 2 4 4 3 3 10 10 3 3 3 5 5 5 4 4 18 18 1 1 5 5 3 3 19 19 2 2 12 12 2 2 11 11 9 9 25 25 9 9 26 26 1 1 1 27 27 27 28 28 28 11 11 29 29 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">6 6 13 13 13 3 3 3 3 9 9 9 9 4 4 4 4 7 7 7 7 5 5 5 5 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">5 8 17 27 28 4 7 4 7 11 12 11 12 5 10 5 10 8 19 8 19 6 18 6 18 22 23 24 22 23 24 1 8 1 8 7 21 7 21 6 21 6 21 14 25 14 25 15 26 15 26 16 29 16 29 16 30 16 30 32 33 34 32 33 34 32 33 34 15 31 15 31 14 31 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-179.5059 0.3764 -179.8178 -59.2282 59.594 -152.8689 29.681 29.4188 -148.0313 -161.5934 21.1478 16.1294 -161.1294 -177.7709 2.232 -0.2394 179.7634 178.6074 0.3057 1.1719 -177.1299 -0.7961 -179.964 179.2011 0.0332 173.5149 -67.0455 53.1815 -6.4822 112.9573 -126.8156 -179.1973 0.9136 -0.0123 -179.9014 -179.8589 -0.8567 0.0189 179.0211 -1.0623 179.9108 177.2473 -1.7796 -177.4121 2.9577 -0.0274 -179.6576 177.7305 -0.1598 0.477 -177.4133 -0.583 179.9198 179.0453 -0.4519 -0.3279 -179.5614 177.5684 -1.6651 179.9936 -60.0025 59.9682 60.4973 -179.4988 -59.5282 -60.4763 59.5276 179.4982 0.7302 -179.5148 -179.7762 -0.0212 -0.277 179.9681 178.9498</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.0757" y3="0.1642" z3="0.2613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.3545"
                                 y3="-1.0422"
                                 z3="0.1937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.0269"
                                 y3="-0.7491"
                                 z3="0.2057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.9588"
                                 y3="-1.6840"
                                 z3="-0.2451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.3195"
                                 y3="-1.3773"
                                 z3="-0.2265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.7481"
                                 y3="-0.1356"
                                 z3="0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.4554" y3="0.4925" z3="0.6751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.8160" y3="0.7992" z3="0.6936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4978"
                                 y3="-0.2349"
                                 z3="0.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5276"
                                 y3="-3.0212"
                                 z3="-0.7533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.6980"
                                 y3="-0.6018"
                                 z3="0.6602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4363"
                                 y3="0.9360"
                                 z3="-0.7113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.4338"
                                 y3="1.5361"
                                 z3="0.1016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8314"
                                 y3="0.1982"
                                 z3="0.5146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5697"
                                 y3="1.7360"
                                 z3="-0.8567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7672"
                                 y3="1.3670"
                                 z3="-0.2437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.7931"
                                 y3="1.6171"
                                 z3="-0.5597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.0550"
                                 y3="-2.0985"
                                 z3="-0.5746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.2442"
                                 y3="1.2292"
                                 z3="1.0603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.5692"
                                 y3="-2.0200"
                                 z3="0.3651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.1099"
                                 y3="1.7637"
                                 z3="1.0971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.3660"
                                 y3="-3.5842"
                                 z3="-1.1781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.1069"
                                 y3="-3.6211"
                                 z3="0.0603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.2182"
                                 y3="-2.9118"
                                 z3="-1.5478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.7612"
                                 y3="-1.5098"
                                 z3="1.2546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.5242"
                                 y3="1.2366"
                                 z3="-1.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7233"
                                 y3="2.0714"
                                 z3="-0.5408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.4716"
                                 y3="2.0151"
                                 z3="1.0861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.7638"
                                 y3="-0.0889"
                                 z3="0.9917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.5216"
                                 y3="2.6434"
                                 z3="-1.4516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.6499"
                                 y3="1.9893"
                                 z3="-0.3581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.1048"
                                 y3="2.6575"
                                 z3="-0.6883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.5456"
                                 y3="1.0952"
                                 z3="0.0407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.7749"
                                 y3="1.1297"
                                 z3="-1.5402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,13,16,14,15,11,12,8,7,5,4,9,6,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s6s7;s2;s4;s9;s9;s1;s11;s12;s14s15;s13;s5;s7;s2;s8;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.563007 0.000000 4.150902 1.412203 0.000000 3.658873 2.440453 1.394882 0.000000 2.387134 3.713103 2.416081 1.394961 0.000000 1.361154 4.201865 2.789748 2.416047 1.394938 0.000000 3.658631 2.421319 1.394819 2.416057 2.789965 2.416150 0.000000 2.386703 3.700368 2.415814 2.789665 2.416040 1.394916 1.394862 0.000000 6.589074 1.407211 2.581383 3.759467 4.958481 5.250477 3.105541 4.482820 0.000000 4.874956 2.890597 2.516509 1.494090 2.488138 3.774880 3.793630 4.283567 4.190202 0.000000 7.821527 2.429726 3.755416 4.865852 6.131716 6.476395 4.295165 5.689298 1.396602 5.070224 0.000000 6.629311 2.429525 3.122148 4.313751 5.310746 5.379296 3.237395 4.480459 1.396627 4.944279 2.416139 0.000000 1.426832 6.337234 4.965254 4.750249 3.614666 2.378262 4.152791 2.783229 7.154470 6.062857 8.426673 6.944005 0.000000 8.910766 3.705456 4.959423 6.135653 7.359810 7.591710 5.297417 6.676913 2.418976 6.378949 1.394918 2.789925 9.370404 0.000000 7.884962 3.705246 4.498883 5.707694 6.691223 6.680315 4.482648 5.682146 2.418883 6.279292 2.789759 1.394897 8.063145 2.416026 0.000000 8.938604 4.200248 5.259585 6.488118 7.599526 7.679474 5.374430 6.673788 2.793037 6.895716 2.415864 2.416093 9.209030 1.394716 1.394968 0.000000 2.394665 7.663398 6.279634 5.862311 4.598190 3.603907 5.592897 4.249358 8.516902 7.019743 9.823067 8.258929 1.513795 10.772530 9.368264 10.567987 0.000000 2.619231 4.598885 3.405751 2.162044 1.087319 2.148365 3.877235 3.397075 5.890127 2.696490 7.026226 6.275448 3.945713 8.285921 7.659610 8.561892 4.615528 0.000000 4.520416 2.672643 2.171982 3.411453 3.875855 3.388906 1.086529 2.136304 2.871945 4.685160 3.929552 2.833696 4.785079 4.733197 3.871781 4.709239 6.262895 4.962984 0.000000 6.053627 1.015661 2.046492 2.622217 3.985604 4.712216 3.241568 4.417622 2.037093 2.578719 2.574911 3.263194 6.982212 3.947748 4.427452 4.697830 8.263608 4.719367 3.577182 0.000000 2.668582 4.548766 3.383437 3.874683 3.414928 2.178141 2.128709 1.086025 5.130981 5.368698 6.286348 4.962190 2.538372 7.139450 6.006326 7.017807 4.041341 4.313280 2.414297 5.328038 0.000000 4.844053 3.967962 3.427227 2.155704 2.585558 3.977723 4.569795 4.787479 5.258218 1.095600 6.157772 5.925166 6.104629 7.455169 7.264225 7.937482 6.858218 2.328999 5.547251 3.666550 5.859177 0.000000 5.488194 2.967189 2.876791 2.138074 3.164252 4.376984 4.173863 4.781333 4.272116 1.094903 4.894213 5.275452 6.732049 6.259413 6.561768 6.980717 7.756031 3.378269 4.964744 2.337891 5.838068 1.766445 0.000000 5.583207 2.796320 2.795015 2.142393 3.246605 4.439913 4.121199 4.788879 3.861004 1.095179 4.724444 4.519432 6.644203 5.933566 5.771674 6.379828 7.590982 3.510330 4.893950 2.505932 5.854558 1.760253 1.787395 0.000000 8.075018 2.671397 4.003568 4.955587 6.259882 6.729261 4.703694 6.062290 2.163016 4.970895 1.087092 3.406180 8.818443 2.147136 3.876787 3.396015 10.215373 7.081887 4.461968 2.419996 6.723870 6.042296 4.565757 4.729894 0.000000 5.890789 2.686741 2.894793 3.955307 4.753141 4.719513 2.839301 3.873993 2.172152 4.749315 3.411454 1.086486 6.110033 3.875900 2.136591 3.389107 7.356824 5.701555 2.614476 3.621893 4.341738 5.620950 5.281607 4.361503 4.320597 0.000000 2.098800 6.001504 4.709125 4.672572 3.736706 2.536937 3.827598 2.603849 6.660871 6.015998 7.978978 6.265690 1.097285 8.820751 7.307540 8.524848 2.119155 4.223249 4.360491 6.750612 2.319581 6.160262 6.770836 6.432865 8.489181 5.356645 0.000000 2.064670 6.639797 5.307661 5.272115 4.226444 2.882178 4.314753 2.946978 7.396873 6.656038 8.589058 7.219016 1.095495 9.495975 8.277371 9.356486 2.147888 4.656864 4.780907 7.300215 2.375068 6.791429 7.202057 7.294244 8.957249 6.470781 1.791627 0.000000 9.869818 4.581213 5.880975 7.019072 8.275489 8.544900 6.254335 7.637470 3.402879 7.157173 2.154179 3.875937 10.364553 1.086011 3.400135 2.153850 11.784703 9.179489 5.675216 4.660091 8.089400 8.231598 6.914410 6.720975 2.469510 4.961867 9.849899 10.449839 0.000000 8.173092 4.581155 5.181462 6.344763 7.196204 7.064227 4.996574 6.040938 3.402951 6.997952 3.875840 2.154329 8.180888 3.400077 1.086091 2.154005 9.413417 8.155146 4.364740 5.372110 6.243680 7.921265 7.395662 6.463896 4.962862 2.454101 7.324296 8.409871 4.296817 0.000000 9.914734 5.286297 6.327935 7.561800 8.652321 8.683479 6.370447 7.632960 3.879086 7.963843 3.400095 3.400208 10.104342 2.153970 2.154065 1.086050 11.450826 9.619369 5.640142 5.766248 7.898291 8.997731 8.049372 7.412121 4.290884 4.281331 9.375340 10.224047 2.480695 2.480575 0.000000 3.351944 8.372984 7.024602 6.747323 5.551699 4.464972 6.201758 4.874088 9.105609 7.959712 10.418079 8.712892 2.161879 11.273668 9.719746 10.957347 1.093676 5.650995 6.738505 9.048698 4.466067 7.852067 8.715275 8.469721 10.884815 7.778346 2.456992 2.495699 12.297511 9.656625 11.778306 0.000000 2.648741 8.185565 6.776586 6.246436 4.903527 3.997094 6.152743 4.783619 9.140694 7.334269 10.401679 9.014731 2.158194 11.422142 10.175227 11.319638 1.095042 4.771017 6.867236 8.698258 4.608504 7.085938 7.981274 8.020497 10.699986 8.168814 3.042447 2.498110 12.402734 10.294290 12.234732 1.779474 0.000000 2.657983 7.651922 6.294248 5.726169 4.466615 3.733892 5.797470 4.557629 8.533492 6.736716 9.878041 8.255204 2.158522 10.843592 9.389160 10.624175 1.095112 4.330302 6.557596 8.215022 4.559554 6.464547 7.566897 7.228487 10.281783 7.306928 2.468737 3.062675 11.875904 9.419344 11.517913 1.780096 1.759095 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0496148 0.2034198 0.1785078</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.93221 -9.90557 -9.89747 -9.89575 -9.89470 -9.89254 -9.89105 -9.89060 -9.89051 -9.88991 -9.88832 -9.88302 -0.98063 -0.86532 -0.78559 -0.76340 -0.71224 -0.70056 -0.67804 -0.67397 -0.64463 -0.62341 -0.57693 -0.56291 -0.55151 -0.53188 -0.51433 -0.48252 -0.47637 -0.46771 -0.43522 -0.43202 -0.42106 -0.39631 -0.38873 -0.38720 -0.38120 -0.37186 -0.37103 -0.36400 -0.35294 -0.34667 -0.33797 -0.33587 -0.32512 -0.31288 -0.31154 -0.30722 -0.29872 -0.28726 -0.26604 -0.24620 -0.22304 -0.21678 -0.20375 -0.15374</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.03287 -0.02747 -0.02384 0.00475 0.06186 0.07971 0.09439 0.10021 0.10461 0.11029 0.11979 0.12272 0.12526 0.13933 0.14393 0.14727 0.15254 0.15877 0.16536 0.16678 0.16934 0.17476 0.17837 0.18179 0.18813 0.20102 0.20634 0.21274 0.22363 0.23186 0.23297 0.24360 0.25137 0.26590 0.27018 0.27079 0.28029 0.28143 0.28925 0.29747 0.30016 0.31263 0.31869 0.33049 0.33182 0.33916 0.34591 0.35162 0.35740 0.36784 0.37582 0.38066 0.38542 0.38934 0.39639 0.40161 0.40241 0.40544 0.41765 0.41931 0.42421 0.43008 0.43838 0.44713 0.45171 0.46056 0.46943 0.47904 0.49599 0.50727 0.52981 0.53204 0.55462 0.56618 0.58020 0.58830 0.60404 0.63983 0.64733 0.65649 0.66182 0.66761 0.67163 0.67594 0.67864 0.73343 0.74194 0.78821 0.83816 0.85008 0.85641 0.87675 0.89696 0.90669 0.91652 0.92872 0.94234 0.95236 0.95994 0.96721 0.99201 0.99549 1.02704 1.04800 1.05613 1.06445 1.07786 1.08830 1.09938 1.10300 1.11560 1.12102 1.14094 1.16887 1.17961 1.22331 1.27016 1.27750 1.29949 1.30218 1.32503 1.37739 1.47845 1.49338 1.55185 1.81472 22.28778 22.33080 22.51158 22.54459 22.55052 22.57044 22.59901 22.63805 22.64673 22.65573 22.68352 22.69929 22.74423 22.80203 22.82786 31.56718 41.58732</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.13218 0.85950 0.93547 0.88615 1.08309 1.07946 1.32086 0.26088 0.22591 0.46690 1.15900 0.83124 0.80653 0.76007 0.95137 0.98394 1.21520 0.11171 0.19371 0.50483 1.17429 0.81396 0.75854 0.33165 0.82383 0.93761 0.85383 -0.04041 -0.03078 0.11958 1.17429 0.81392 0.75329 0.34991 0.92730 0.89327 0.80393 -0.15542 -0.07425 0.15113 1.17429 0.81400 0.74697 0.54938 0.93076 0.90897 0.81549 0.15735 0.23550 0.25208 1.17435 0.81400 0.77525 0.25131 0.78065 0.94865 0.85074 -0.00924 -0.08200 0.13452 1.17430 0.81399 0.74892 0.52818 0.93544 0.91276 0.79944 0.13202 0.12298 0.22801 1.17427 0.81407 0.74585 0.53335 0.92446 0.91862 0.81765 0.03233 0.18494 0.25802 1.17436 0.81409 0.76863 0.27482 0.86459 0.88039 0.84901 -0.09494 -0.03549 0.03114 1.17414 0.81428 0.72384 0.71964 0.94161 0.89225 0.92201 0.27634 0.16718 0.21265 1.17429 0.81409 0.74722 0.52660 0.91331 0.90316 0.83806 0.07623 0.24014 0.22604 1.17429 0.81409 0.75052 0.50836 0.93709 0.88707 0.82908 0.16602 0.12072 0.21477 1.17433 0.81422 0.74777 0.58414 0.93051 0.72828 0.96109 0.08608 0.06004 0.16688 1.17439 0.81413 0.75743 0.49828 0.92506 0.88038 0.81650 0.11662 0.04073 0.18408 1.17439 0.81411 0.75636 0.51064 0.91131 0.89235 0.81786 -0.03291 0.17979 0.20170 1.17435 0.81418 0.75196 0.50992 0.92272 0.88618 0.82723 0.11452 0.10051 0.16364 1.17419 0.81430 0.72720 0.67484 0.88222 0.92953 0.92273 0.14165 0.20915 0.21663 0.51663 0.22446 0.51861 0.21646 0.50424 0.20260 0.52048 0.22972 0.51440 0.24532 0.51425 0.26187 0.51142 0.24567 0.51971 0.24525 0.51885 0.21564 0.51914 0.27241 0.52237 0.26967 0.52080 0.25012 0.52101 0.24971 0.52059 0.24940 0.51254 0.27948 0.51269 0.25674 0.51236 0.25944</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0900 0.2590 -0.2830</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3941</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.3609 -88.5800 -103.4093</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1056 -4.3589 -1.1650</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9108 7.8700 -6.9592 8.1056 -4.3589 -1.1650</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.1180 -10.9350 3.6246 -0.1151 34.4432 8.5160 -2.7503 0.7054 -2.3801 18.6055</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6274.4214 -1225.9977 -320.3483 52.8077 -90.0310 -43.0601 -16.3898 21.0842 -3.8496 -1194.5982 -1174.8947 -253.3363 -36.0203 14.4477 -8.1958</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="4.114708"
                                 y3="0.215926"
                                 z3="-0.2914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.389605"
                                 y3="-1.023595"
                                 z3="0.244265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.025646"
                                 y3="-0.651961"
                                 z3="0.099551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.917192"
                                 y3="-1.651415"
                                 z3="-0.312926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.278644"
                                 y3="-1.305565"
                                 z3="-0.413551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.731725"
                                 y3="0.006576"
                                 z3="-0.133415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.438689"
                                 y3="0.652853"
                                 z3="0.399027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.803269"
                                 y3="0.992961"
                                 z3="0.275909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.544671"
                                 y3="-0.222935"
                                 z3="0.121274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.453756"
                                 y3="-3.060831"
                                 z3="-0.636122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.76274"
                                 y3="-0.700192"
                                 z3="0.68871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.562874"
                                 y3="1.010925"
                                 z3="-0.591114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.636205"
                                 y3="1.563357"
                                 z3="-0.000625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.958007"
                                 y3="0.032468"
                                 z3="0.548581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.764844"
                                 y3="1.738612"
                                 z3="-0.715446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.970816"
                                 y3="1.264024"
                                 z3="-0.14842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.141298"
                                 y3="1.519597"
                                 z3="-0.252446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.016518"
                                 y3="-2.051589"
                                 z3="-0.726978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.266749"
                                 y3="1.407076"
                                 z3="0.759366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.55979"
                                 y3="-1.996138"
                                 z3="0.503821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.120214"
                                 y3="2.012024"
                                 z3="0.515626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.281583"
                                 y3="-3.663759"
                                 z3="-1.04412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.078235"
                                 y3="-3.595317"
                                 z3="0.261362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.364818"
                                 y3="-3.053632"
                                 z3="-1.380964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.76306"
                                 y3="-1.646587"
                                 z3="1.245279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.652613"
                                 y3="1.379225"
                                 z3="-1.072354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.139429"
                                 y3="2.304112"
                                 z3="-0.661722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.413018"
                                 y3="1.82868"
                                 z3="1.054005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.881494"
                                 y3="-0.356427"
                                 z3="0.992911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.75877"
                                 y3="2.682108"
                                 z3="-1.27384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.898298"
                                 y3="1.836838"
                                 z3="-0.250233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.590763"
                                 y3="2.508807"
                                 z3="-0.049703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.623314"
                                 y3="0.774336"
                                 z3="0.403121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.351935"
                                 y3="1.246437"
                                 z3="-1.30053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,13,16,14,15,11,12,8,7,5,4,9,6,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s6s7;s2;s4;s9;s9;s1;s11;s12;s14s15;s13;s5;s7;s2;s8;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.667523 0.000000 4.248365 1.421069 0.000000 3.702909 2.454778 1.434570 0.000000 2.387674 3.737416 2.449536 1.408293 0.000000 1.407632 4.264887 2.844476 2.464486 1.416147 0.000000 3.765729 2.485375 1.416980 2.458759 2.807333 2.441144 0.000000 2.503673 3.776499 2.466131 2.850366 2.446336 1.415109 1.411705 0.000000 6.686570 1.410802 2.555390 3.770090 4.972171 5.287523 3.121632 4.517399 0.000000 4.925295 2.885029 2.563922 1.518447 2.541793 3.853679 3.855283 4.368777 4.197364 0.000000 7.990874 2.435958 3.783557 4.879535 6.170881 6.584337 4.423420 5.832463 1.425991 5.010652 0.000000 6.731415 2.492727 3.111227 4.390479 5.370097 5.408418 3.180876 4.451433 1.424864 5.067670 2.450622 0.000000 1.473798 6.562216 5.162415 4.925784 3.736217 2.463380 4.313685 2.902990 7.400721 6.267363 8.725887 7.244349 0.000000 9.113363 3.733815 4.999826 6.172166 7.421937 7.719960 5.434296 6.834599 2.464146 6.345014 1.408933 2.827180 9.731092 0.000000 8.036524 3.767306 4.512279 5.794460 6.773618 6.748639 4.482255 5.704617 2.456947 6.390425 2.814147 1.410574 8.433226 2.435637 0.000000 9.146895 4.267607 5.309161 6.572327 7.695956 7.804520 5.471377 6.792772 2.858314 6.954725 2.453238 2.461345 9.612819 1.415169 1.414610 0.000000 2.410009 7.964236 6.547578 6.111486 4.788277 3.732102 5.804775 4.401705 8.866913 7.312705 10.193292 8.725598 1.526642 11.227100 9.919374 11.115539 0.000000 2.556828 4.627527 3.449185 2.176867 1.095101 2.160895 3.902192 3.427396 5.915263 2.755825 7.056117 6.366087 4.027258 8.340468 7.768695 8.667498 4.768941 0.000000 4.660485 2.726591 2.175574 3.450493 3.900408 3.427727 1.093774 2.165686 2.872808 4.735896 4.082588 2.693125 4.963967 4.893044 3.810729 4.792993 6.488413 4.995141 0.000000 6.142111 1.020868 2.079385 2.630846 4.006499 4.778497 3.319948 4.505199 2.064118 2.547039 2.562548 3.353728 7.163436 3.957920 4.505245 4.763315 8.499358 4.739255 3.649538 0.000000 2.802725 4.648381 3.445961 3.943925 3.448893 2.194771 2.165287 1.093803 5.187648 5.462367 6.480371 4.915117 2.607303 7.349894 6.018654 7.161226 4.123292 4.342853 2.474462 5.441317 0.000000 4.862627 3.970598 3.476746 2.171855 2.636821 4.050143 4.628854 4.868232 5.276138 1.102399 6.101691 6.069410 6.298024 7.425045 7.400005 8.011106 7.149179 2.389492 5.600292 3.640121 5.945639 0.000000 5.578909 2.961182 2.949630 2.193720 3.246578 4.491157 4.265656 4.901862 4.274602 1.110031 4.828816 5.377698 6.888805 6.213458 6.646368 7.019546 7.949030 3.463152 5.038944 2.302017 5.972988 1.776799 0.000000 5.651841 2.795104 2.841652 2.179556 3.313535 4.528778 4.189513 4.880650 3.875735 1.106754 4.622564 4.687850 6.944937 5.860422 5.913433 6.432459 8.032280 3.586812 4.948591 2.469547 5.952587 1.787836 1.785204 0.000000 8.239512 2.650176 4.033638 4.932827 6.274567 6.842220 4.863975 6.236257 2.185096 4.829213 1.097922 3.446035 9.077646 2.175434 3.912035 3.445682 10.505437 7.072235 4.667457 2.350818 6.966400 5.895656 4.418279 4.519400 0.000000 5.935077 2.752491 2.854137 4.045418 4.805923 4.689157 2.658217 3.729629 2.188019 4.933678 3.446441 1.093532 6.382142 3.920053 2.172110 3.446360 7.838176 5.804356 2.297084 3.726395 4.142020 5.834552 5.433295 4.626432 4.356713 0.000000 2.120913 6.516491 5.163889 5.113772 4.068646 2.745798 4.188952 2.838294 7.188618 6.509028 8.561178 6.826286 1.110205 9.454551 7.924658 9.183780 2.188710 4.498591 4.715779 7.234068 2.355566 6.627895 7.221401 7.036403 9.038473 5.879777 0.000000 2.121339 6.516255 5.173616 5.118629 4.066050 2.748959 4.196053 2.848622 7.313586 6.514568 8.565725 7.213751 1.110159 9.554996 8.367586 9.477394 2.188447 4.492060 4.707949 7.113815 2.362291 6.661449 6.988445 7.252155 8.886074 6.443236 1.801279 0.000000 10.094608 4.602462 5.930969 7.043035 8.334678 8.694132 6.427757 7.835210 3.451371 7.078344 2.167910 3.923267 10.737536 1.096128 3.433348 2.181246 12.231841 9.219882 5.889809 4.648117 8.358510 8.148474 6.822312 6.583609 2.493184 5.016099 10.499294 10.524040 0.000000 8.308965 4.652937 5.190225 6.447279 7.286426 7.112354 4.953284 6.015914 3.443784 7.150763 3.910443 2.165441 8.564362 3.432197 1.096369 2.178666 10.020281 8.283205 4.237198 5.466405 6.181719 8.107279 7.515685 6.665516 5.008351 2.484754 7.930896 8.539633 4.344745 0.000000 10.143438 5.362362 6.387841 7.656549 8.761492 8.822744 6.479256 7.765506 3.953163 8.030235 3.446555 3.453026 10.541008 2.185864 2.185795 1.094854 12.043776 9.737613 5.737450 5.838061 8.056908 9.079511 8.092527 7.470920 4.350868 4.348694 10.057019 10.393476 2.521131 2.517902 0.000000 3.383278 8.732157 7.334140 7.040323 5.768552 4.600037 6.441580 5.032288 9.536656 8.308286 10.864527 9.291171 2.171770 11.826424 10.405528 11.628815 1.105287 5.833622 6.992416 9.329118 4.533454 8.202246 8.931412 9.005170 11.231471 8.383020 2.534859 2.534427 12.839541 10.423118 12.508734 0.000000 2.662196 8.213688 6.806993 6.241540 4.885602 4.002723 6.185820 4.826678 9.226372 7.338390 10.494089 9.242864 2.175815 11.605970 10.492609 11.617566 1.103414 4.719317 6.928221 8.639957 4.671450 7.094031 7.870960 8.165187 10.697984 8.428160 3.105446 2.533910 12.569674 10.688287 12.583583 1.792903 0.000000 2.661856 8.214066 6.799830 6.237735 4.887857 4.000666 6.181207 4.820765 9.128536 7.333655 10.490619 8.946091 2.175758 11.524223 10.145628 11.381228 1.103388 4.725562 6.933683 8.738728 4.668191 7.062877 8.077214 7.975702 10.824225 8.008900 2.534154 3.105196 12.549336 10.212161 12.309342 1.793094 1.788562 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0996185 0.1918712 0.1682058</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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 47379 LenC2= 8134 LenP2D= 26337.</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= 204 RedAO= T EigKep= 4.56D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 200 200 MxSgAt= 34 MxSgA2= 34.</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">-710.487434813905</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.602416495289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114981681384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.778201511263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175785015974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.778985778176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000784266913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.797911582868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018925804692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798733005512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000821422644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798775197146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042191634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798787634039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012436893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798840094488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052460450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798840223499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798840401478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798840479986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798840491527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798840492032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798840492115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798840492137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-710.798840492</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">7.082074182655e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.869277215523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.342481748689e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 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">3.54054263e-02 1.01915821e-01 -1.11337268e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028681860 -0.021554151 -0.007702550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006497222 -0.024859900 0.001677419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027337014 0.018189581 0.000124136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011028269 -0.016896462 -0.007218574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007189671 -0.002979832 0.002112318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012034873 0.004328952 0.003197083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006202664 0.012197292 0.004744955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013550538 0.010854992 0.005567283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028077135 -0.001735746 0.002046335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761265 -0.003668992 -0.004717547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009874910 -0.010613609 0.007489814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004195494 0.016385179 -0.010783352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012795033 0.019756424 -0.002488759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005786422 -0.004661466 0.002036182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002517720 0.004889376 -0.003306299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014950673 0.010600989 -0.001196679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006911939 -0.007294270 0.000322800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003428669 -0.002781755 -0.001756365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006121337 0.001020636 0.000750493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001733066 -0.006159927 0.001683933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004303412 0.003986000 0.001306993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003982783 -0.002168988 -0.000099634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005632847 -0.007736298 0.003577454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007730155 -0.001540593 -0.003430652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001748167 -0.005457836 0.004208351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006524536 -0.001545420 -0.000765398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009510991 0.001943648 -0.000892564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001877698 0.006776904 0.007314193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005345754 -0.002218489 0.003080045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000758794 0.005216957 -0.003980213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005428263 0.003821869 -0.000423769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001686144 0.006941510 -0.000294984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005055408 -0.001612268 0.003798045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000914671 -0.001424307 -0.005980495</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028681860</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008758947</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816717067672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816741263972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024196300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816739797805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001466167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816741805852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002008047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816741821473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816741831741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816741832456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816741832524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816741832536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-710.816741833</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.071128054294e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.832408468392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.324710461236e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT2049.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 10:03:02 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.250401 -0.517597 0.257903 0.362624 -0.584808 0.361777 -0.396050 -0.403562 0.473405 -0.843931 -0.459135 -0.402000 -0.253342 -0.207597 -0.225593 -0.265192 -0.692427 0.258911 0.264926 0.293155 0.249806 0.240279 0.223875 0.242917 0.235037 0.265515 0.208448 0.207962 0.229079 0.229276 0.230006 0.207973 0.230570 0.228195</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-710.8167418</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.47E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.926E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8059808,6.1493923,-6.9553731,6.721146,-0.8127452,-1.6429825</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2676454 0.0390656 0.2000175</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="4.11470799"
                        y3="0.21592579"
                        z3="-0.29140033">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000137683 -0.000048217 -0.000008172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007916 -0.000007959 0.000011469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000050171 0.000025394 -0.000011296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009056 -0.000045328 -0.000017984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025942 -0.000005780 0.000025209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000162451 0.000006810 -0.000003525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000075857 0.000015236 -0.000009557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032763 0.000008885 0.000029201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000053573 -0.000020815 -0.000004041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009852 0.000020297 -0.000022054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039802 0.000006478 0.000006347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020162 0.000039861 -0.000020968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000910 0.000084780 -0.000004959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000737 -0.000011946 -0.000009203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009042 -0.000027482 0.000014500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013269 0.000010324 0.000008835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003132 -0.000047464 -0.000009577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003797 0.000004424 -0.000004731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000019080 -0.000010581 0.000005729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004367 0.000001876 0.000007091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000032698 0.000000707 -0.000013799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003165 0.000002191 0.000004373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000180 -0.000005904 0.000004598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008205 -0.000002051 0.000010421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010391 -0.000000278 0.000006346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003010 -0.000009255 0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007443 0.000014359 0.000006337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000020300 -0.000025524 -0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005103 -0.000005792 0.000002331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003915 0.000005384 0.000000576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008362 0.000005661 -0.000007668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004983 0.000002923 -0.000008802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000729 0.000014434 0.000007924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004602 0.000004352 0.000003352</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.38960502"
                        y3="-1.02359512"
                        z3="0.24426546"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02564633"
                        y3="-0.65196101"
                        z3="0.09955148"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.91719214"
                        y3="-1.65141516"
                        z3="-0.31292629"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.27864372"
                        y3="-1.30556502"
                        z3="-0.41355121"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.7317254"
                        y3="0.0065759"
                        z3="-0.13341491"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.43868873"
                        y3="0.65285297"
                        z3="0.39902666"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8032686"
                        y3="0.99296144"
                        z3="0.27590941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54467071"
                        y3="-0.22293466"
                        z3="0.12127351"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4537563"
                        y3="-3.06083075"
                        z3="-0.63612194"/>
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                        id="a11"
                        x3="-3.76273985"
                        y3="-0.70019169"
                        z3="0.68870996"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56287385"
                        y3="1.010925"
                        z3="-0.59111363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.63620487"
                        y3="1.56335688"
                        z3="-0.00062482"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.95800732"
                        y3="0.03246836"
                        z3="0.54858098"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.76484393"
                        y3="1.73861172"
                        z3="-0.71544623"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.97081571"
                        y3="1.2640239"
                        z3="-0.14841981"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.1412983"
                        y3="1.51959706"
                        z3="-0.25244612"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.01651833"
                        y3="-2.05158896"
                        z3="-0.72697826"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2667493"
                        y3="1.40707646"
                        z3="0.75936642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.55978984"
                        y3="-1.99613823"
                        z3="0.50382079"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12021353"
                        y3="2.01202361"
                        z3="0.51562555"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28158345"
                        y3="-3.66375928"
                        z3="-1.04412018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07823525"
                        y3="-3.59531659"
                        z3="0.26136229"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.36481799"
                        y3="-3.0536317"
                        z3="-1.38096376"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.76305984"
                        y3="-1.64658667"
                        z3="1.24527948"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6526129"
                        y3="1.37922476"
                        z3="-1.07235424"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.13942854"
                        y3="2.30411216"
                        z3="-0.66172173"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41301801"
                        y3="1.82867997"
                        z3="1.05400493"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.88149439"
                        y3="-0.35642688"
                        z3="0.99291084"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.75877036"
                        y3="2.68210798"
                        z3="-1.27383969"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.89829821"
                        y3="1.83683806"
                        z3="-0.25023292"/>
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                        id="a32"
                        x3="6.59076341"
                        y3="2.50880716"
                        z3="-0.0497031"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.62331419"
                        y3="0.77433557"
                        z3="0.40312145"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.3519348"
                        y3="1.24643698"
                        z3="-1.30053006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,13,16,14,15,11,12,8,7,5,4,9,6,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s6s7;s2;s4;s9;s9;s1;s11;s12;s14s15;s13;s5;s7;s2;s8;s10;s10;s10;s11;s12;s13;s13;s14;s15;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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170534</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-Sep-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H17NO)]</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>
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                        id="a1"
                        x3="4.11471"
                        y3="0.21593"
                        z3="-0.2914"/>
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                        id="a2"
                        x3="-1.38961"
                        y3="-1.0236"
                        z3="0.24427"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02565"
                        y3="-0.65196"
                        z3="0.09955"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.91719"
                        y3="-1.65142"
                        z3="-0.31293"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.27864"
                        y3="-1.30557"
                        z3="-0.41355"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.73173"
                        y3="0.00658"
                        z3="-0.13342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.43869"
                        y3="0.65285"
                        z3="0.39903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80327"
                        y3="0.99296"
                        z3="0.27591"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54467"
                        y3="-0.22294"
                        z3="0.12127"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.45376"
                        y3="-3.06083"
                        z3="-0.63612"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.76274"
                        y3="-0.70019"
                        z3="0.68871"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56287"
                        y3="1.01093"
                        z3="-0.59111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.63621"
                        y3="1.56336"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.95801"
                        y3="0.03247"
                        z3="0.54858"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.76484"
                        y3="1.73861"
                        z3="-0.71545"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.97082"
                        y3="1.26402"
                        z3="-0.14842"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.1413"
                        y3="1.5196"
                        z3="-0.25245"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.01652"
                        y3="-2.05159"
                        z3="-0.72698"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.26675"
                        y3="1.40708"
                        z3="0.75937"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.55979"
                        y3="-1.99614"
                        z3="0.50382"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12021"
                        y3="2.01202"
                        z3="0.51563"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28158"
                        y3="-3.66376"
                        z3="-1.04412"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07824"
                        y3="-3.59532"
                        z3="0.26136"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.36482"
                        y3="-3.05363"
                        z3="-1.38096"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.76306"
                        y3="-1.64659"
                        z3="1.24528"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.65261"
                        y3="1.37923"
                        z3="-1.07235"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.13943"
                        y3="2.30411"
                        z3="-0.66172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41302"
                        y3="1.82868"
                        z3="1.05401"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.88149"
                        y3="-0.35643"
                        z3="0.99291"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.75877"
                        y3="2.68211"
                        z3="-1.27384"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.8983"
                        y3="1.83684"
                        z3="-0.25023"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.59076"
                        y3="2.50881"
                        z3="-0.0497"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.62331"
                        y3="0.77434"
                        z3="0.40312"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.35194"
                        y3="1.24644"
                        z3="-1.30053"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C 15 H 17 N 1 O 1"/>
               <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/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,13,16,14,15,11,12,8,7,5,4,9,6,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s6s7;s2;s4;s9;s9;s1;s11;s12;s14s15;s13;s5;s7;s2;s8;s10;s10;s10;s11;s12;s13;s13;s14;s15;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-25135.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=000170534-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170534</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000150 0.000040 0.029761 0.010820</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.440498e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1089.7684666548</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="4.114708"
                                 y3="0.215926"
                                 z3="-0.2914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.389605"
                                 y3="-1.023595"
                                 z3="0.244265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.025646"
                                 y3="-0.651961"
                                 z3="0.099551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.917192"
                                 y3="-1.651415"
                                 z3="-0.312926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.278644"
                                 y3="-1.305565"
                                 z3="-0.413551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.731725"
                                 y3="0.006576"
                                 z3="-0.133415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.438689"
                                 y3="0.652853"
                                 z3="0.399027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.803269"
                                 y3="0.992961"
                                 z3="0.275909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.544671"
                                 y3="-0.222935"
                                 z3="0.121274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.453756"
                                 y3="-3.060831"
                                 z3="-0.636122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.76274"
                                 y3="-0.700192"
                                 z3="0.68871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.562874"
                                 y3="1.010925"
                                 z3="-0.591114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.636205"
                                 y3="1.563357"
                                 z3="-0.000625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.958007"
                                 y3="0.032468"
                                 z3="0.548581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.764844"
                                 y3="1.738612"
                                 z3="-0.715446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.970816"
                                 y3="1.264024"
                                 z3="-0.14842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.141298"
                                 y3="1.519597"
                                 z3="-0.252446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.016518"
                                 y3="-2.051589"
                                 z3="-0.726978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.266749"
                                 y3="1.407076"
                                 z3="0.759366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.55979"
                                 y3="-1.996138"
                                 z3="0.503821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.120214"
                                 y3="2.012024"
                                 z3="0.515626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.281583"
                                 y3="-3.663759"
                                 z3="-1.04412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.078235"
                                 y3="-3.595317"
                                 z3="0.261362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.364818"
                                 y3="-3.053632"
                                 z3="-1.380964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.76306"
                                 y3="-1.646587"
                                 z3="1.245279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.652613"
                                 y3="1.379225"
                                 z3="-1.072354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.139429"
                                 y3="2.304112"
                                 z3="-0.661722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.413018"
                                 y3="1.82868"
                                 z3="1.054005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.881494"
                                 y3="-0.356427"
                                 z3="0.992911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.75877"
                                 y3="2.682108"
                                 z3="-1.27384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.898298"
                                 y3="1.836838"
                                 z3="-0.250233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.590763"
                                 y3="2.508807"
                                 z3="-0.049703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.623314"
                                 y3="0.774336"
                                 z3="0.403121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.351935"
                                 y3="1.246437"
                                 z3="-1.30053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,13,16,14,15,11,12,8,7,5,4,9,6,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s6s7;s2;s4;s9;s9;s1;s11;s12;s14s15;s13;s5;s7;s2;s8;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.667522 0.000000 4.248365 1.421069 0.000000 3.702909 2.454777 1.434569 0.000000 2.387674 3.737416 2.449536 1.408293 0.000000 1.407632 4.264886 2.844475 2.464485 1.416147 0.000000 3.765728 2.485375 1.416980 2.458758 2.807333 2.441144 0.000000 2.503672 3.776499 2.466131 2.850366 2.446336 1.415108 1.411705 0.000000 6.686571 1.410801 2.555391 3.770090 4.972172 5.287523 3.121632 4.517399 0.000000 4.925296 2.885029 2.563922 1.518447 2.541793 3.853679 3.855283 4.368777 4.197364 0.000000 7.990874 2.435958 3.783557 4.879535 6.170881 6.584336 4.423421 5.832463 1.425991 5.010652 0.000000 6.731415 2.492727 3.111227 4.390479 5.370098 5.408418 3.180876 4.451433 1.424864 5.067670 2.450622 0.000000 1.473798 6.562216 5.162415 4.925784 3.736217 2.463381 4.313685 2.902990 7.400721 6.267364 8.725888 7.244349 0.000000 9.113363 3.733814 4.999826 6.172165 7.421937 7.719959 5.434296 6.834599 2.464145 6.345014 1.408932 2.827180 9.731092 0.000000 8.036525 3.767306 4.512279 5.794460 6.773618 6.748638 4.482255 5.704618 2.456947 6.390425 2.814147 1.410574 8.433226 2.435637 0.000000 9.146896 4.267608 5.309161 6.572327 7.695957 7.804520 5.471378 6.792772 2.858314 6.954725 2.453238 2.461346 9.612819 1.415169 1.414610 0.000000 2.410009 7.964236 6.547577 6.111486 4.788276 3.732102 5.804775 4.401704 8.866913 7.312706 10.193292 8.725598 1.526641 11.227100 9.919374 11.115539 0.000000 2.556829 4.627527 3.449184 2.176867 1.095101 2.160895 3.902191 3.427396 5.915262 2.755825 7.056117 6.366087 4.027258 8.340467 7.768695 8.667498 4.768941 0.000000 4.660484 2.726591 2.175573 3.450492 3.900408 3.427726 1.093773 2.165686 2.872808 4.735896 4.082588 2.693125 4.963967 4.893044 3.810729 4.792993 6.488412 4.995140 0.000000 6.142111 1.020868 2.079385 2.630846 4.006499 4.778497 3.319948 4.505200 2.064118 2.547039 2.562547 3.353727 7.163437 3.957919 4.505245 4.763315 8.499358 4.739255 3.649537 0.000000 2.802725 4.648381 3.445961 3.943925 3.448894 2.194771 2.165287 1.093804 5.187649 5.462368 6.480372 4.915118 2.607303 7.349894 6.018654 7.161227 4.123292 4.342853 2.474462 5.441317 0.000000 4.862627 3.970598 3.476745 2.171855 2.636821 4.050143 4.628853 4.868231 5.276138 1.102398 6.101690 6.069410 6.298024 7.425044 7.400004 8.011106 7.149179 2.389492 5.600291 3.640121 5.945639 0.000000 5.578910 2.961182 2.949630 2.193721 3.246578 4.491157 4.265657 4.901862 4.274602 1.110031 4.828816 5.377698 6.888806 6.213457 6.646368 7.019546 7.949030 3.463152 5.038944 2.302018 5.972989 1.776799 0.000000 5.651842 2.795104 2.841652 2.179557 3.313535 4.528778 4.189513 4.880650 3.875735 1.106754 4.622565 4.687850 6.944937 5.860422 5.913433 6.432460 8.032280 3.586812 4.948590 2.469548 5.952588 1.787835 1.785204 0.000000 8.239512 2.650177 4.033638 4.932827 6.274568 6.842220 4.863976 6.236258 2.185096 4.829212 1.097922 3.446035 9.077647 2.175434 3.912035 3.445682 10.505437 7.072235 4.667458 2.350818 6.966401 5.895655 4.418279 4.519400 0.000000 5.935078 2.752490 2.854137 4.045418 4.805923 4.689157 2.658218 3.729629 2.188020 4.933679 3.446441 1.093532 6.382142 3.920053 2.172110 3.446360 7.838176 5.804356 2.297084 3.726395 4.142021 5.834551 5.433296 4.626432 4.356713 0.000000 2.120913 6.516492 5.163889 5.113772 4.068646 2.745799 4.188952 2.838294 7.188619 6.509029 8.561179 6.826286 1.110204 9.454551 7.924658 9.183781 2.188710 4.498591 4.715779 7.234068 2.355566 6.627895 7.221402 7.036403 9.038474 5.879778 0.000000 2.121339 6.516255 5.173616 5.118629 4.066050 2.748959 4.196052 2.848622 7.313586 6.514568 8.565725 7.213751 1.110159 9.554996 8.367586 9.477394 2.188447 4.492060 4.707949 7.113815 2.362291 6.661449 6.988445 7.252156 8.886074 6.443236 1.801279 0.000000 10.094607 4.602461 5.930969 7.043035 8.334678 8.694132 6.427757 7.835210 3.451371 7.078343 2.167909 3.923267 10.737536 1.096128 3.433348 2.181246 12.231840 9.219881 5.889809 4.648116 8.358510 8.148473 6.822312 6.583609 2.493184 5.016098 10.499294 10.524039 0.000000 8.308965 4.652937 5.190225 6.447278 7.286426 7.112353 4.953284 6.015914 3.443785 7.150763 3.910444 2.165441 8.564361 3.432198 1.096369 2.178667 10.020281 8.283204 4.237198 5.466404 6.181719 8.107278 7.515685 6.665516 5.008351 2.484753 7.930896 8.539632 4.344745 0.000000 10.143438 5.362361 6.387841 7.656549 8.761492 8.822743 6.479256 7.765506 3.953163 8.030234 3.446555 3.453026 10.541008 2.185864 2.185794 1.094854 12.043775 9.737612 5.737450 5.838061 8.056908 9.079511 8.092526 7.470920 4.350867 4.348693 10.057019 10.393476 2.521131 2.517902 0.000000 3.383278 8.732156 7.334139 7.040323 5.768552 4.600037 6.441579 5.032287 9.536656 8.308286 10.864527 9.291170 2.171769 11.826423 10.405528 11.628815 1.105287 5.833622 6.992416 9.329117 4.533453 8.202245 8.931412 9.005170 11.231470 8.383020 2.534858 2.534426 12.839541 10.423117 12.508733 0.000000 2.662196 8.213687 6.806993 6.241540 4.885601 4.002723 6.185819 4.826677 9.226372 7.338391 10.494089 9.242864 2.175814 11.605969 10.492609 11.617566 1.103414 4.719317 6.928220 8.639957 4.671449 7.094032 7.870961 8.165188 10.697984 8.428160 3.105445 2.533910 12.569674 10.688286 12.583583 1.792902 0.000000 2.661857 8.214066 6.799829 6.237735 4.887857 4.000667 6.181207 4.820765 9.128537 7.333656 10.490619 8.946092 2.175758 11.524223 10.145628 11.381228 1.103388 4.725563 6.933683 8.738728 4.668191 7.062878 8.077215 7.975703 10.824225 8.008900 2.534154 3.105196 12.549336 10.212160 12.309342 1.793094 1.788562 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H17NO</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="3.996434"
                                 y3="-0.024058"
                                 z3="0.101749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.567072"
                                 y3="0.982814"
                                 z3="-0.291217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.185468"
                                 y3="0.66911"
                                 z3="-0.180778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.727365"
                                 y3="1.713047"
                                 z3="0.186541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.104136"
                                 y3="1.424202"
                                 z3="0.252554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.602065"
                                 y3="0.126514"
                                 z3="-0.018639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.322842"
                                 y3="-0.621155"
                                 z3="-0.471758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.703155"
                                 y3="-0.90373"
                                 z3="-0.383455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.684464"
                                 y3="0.138637"
                                 z3="-0.120449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.216372"
                                 y3="3.108278"
                                 z3="0.499428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.936917"
                                 y3="0.556073"
                                 z3="-0.659482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.631667"
                                 y3="-1.081836"
                                 z3="0.612965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.563824"
                                 y3="-1.354438"
                                 z3="-0.18151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.096736"
                                 y3="-0.221479"
                                 z3="-0.471545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.798842"
                                 y3="-1.854977"
                                 z3="0.78523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.039092"
                                 y3="-1.439712"
                                 z3="0.246292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.072542"
                                 y3="-1.245526"
                                 z3="0.024747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.819731"
                                 y3="2.204903"
                                 z3="0.531258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.361382"
                                 y3="-1.409591"
                                 z3="-0.79817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.784241"
                                 y3="1.942847"
                                 z3="-0.562045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.054333"
                                 y3="-1.913377"
                                 z3="-0.615177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.030385"
                                 y3="3.751362"
                                 z3="0.872402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.206485"
                                 y3="3.610844"
                                 z3="-0.395439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.579303"
                                 y3="3.081616"
                                 z3="1.268255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.991971"
                                 y3="1.491441"
                                 z3="-1.231749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.693578"
                                 y3="-1.404384"
                                 z3="1.073144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.117044"
                                 y3="-2.102495"
                                 z3="0.506495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.321187"
                                 y3="-1.647613"
                                 z3="-1.224404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.047805"
                                 y3="0.12178"
                                 z3="-0.894791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.738106"
                                 y3="-2.787184"
                                 z3="1.3591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.939094"
                                 y3="-2.047483"
                                 z3="0.38528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.555928"
                                 y3="-2.219341"
                                 z3="-0.174461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.504557"
                                 y3="-0.493461"
                                 z3="-0.657369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.302136"
                                 y3="-0.945146"
                                 z3="1.061339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,13,16,14,15,11,12,8,7,5,4,9,6,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s6s7;s2;s4;s9;s9;s1;s11;s12;s14s15;s13;s5;s7;s2;s8;s10;s10;s10;s11;s12;s13;s13;s14;s15;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">1.0996184 0.1918712 0.1682058</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= 9316 NPrTT= 47379 LenC2= 8134 LenP2D= 26337.</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= 204 RedAO= T EigKep= 4.56D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 200 200 MxSgAt= 34 MxSgA2= 34.</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">-710.526834437866</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.625991068086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099156630220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785940024020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159948955934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785794321987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000145702033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.815320784421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029526462434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816597545775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001276761353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816672714239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075168464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816697447870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024733631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816716463895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019016026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816716348782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816716741033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000392251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816716780114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816716796089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816716796775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816716796850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.816716796855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-710.816716797</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">7.071129986639e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.832408817591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.324710635475e+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=223078219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146254 IEndB=      146254 NGot=   939524096 MDV=   720753338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753338 LenY=   720711281</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=  20910 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523548 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=222942031.</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= 20910 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 6.48D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 1.33D+02 3.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 5.34D-01 6.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 1.87D-04 1.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.98D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.70D-12 7.83D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 7.19D-16 1.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 105 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 188.99 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">296.298 7.457 172.692 7.245 -7.128 97.995</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">493.343 21.185 342.375 24.247 -21.462 167.068</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">PT2015.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 10:11:37 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.78114 -14.01991 -9.95282 -9.95202 -9.94630 -9.93926 -9.91378 -9.90125 -9.90091 -9.90014 -9.90001 -9.89868 -9.89732 -9.89575 -9.89513 -9.89247 -9.89095 -0.95659 -0.86430 -0.77518 -0.75479 -0.70555 -0.69612 -0.67268 -0.66775 -0.64128 -0.62188 -0.57216 -0.56005 -0.54850 -0.52692 -0.51357 -0.47695 -0.47329 -0.46398 -0.43268 -0.42499 -0.41812 -0.39339 -0.38444 -0.38297 -0.37665 -0.37203 -0.36679 -0.36157 -0.35099 -0.34314 -0.34183 -0.33619 -0.32515 -0.31354 -0.31133 -0.30738 -0.29536 -0.28632 -0.27303 -0.25153 -0.21985 -0.21661 -0.20173 -0.15442</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.03514 -0.03085 -0.02896 0.00119 0.05490 0.06117 0.08781 0.09485 0.09923 0.10051 0.11367 0.11588 0.11985 0.13605 0.14099 0.14469 0.15086 0.15426 0.15868 0.16341 0.16523 0.17049 0.17334 0.17944 0.18640 0.18937 0.19510 0.20020 0.21436 0.22582 0.22799 0.23988 0.24732 0.26337 0.26929 0.27001 0.27193 0.27834 0.28769 0.29464 0.29855 0.30181 0.31013 0.32231 0.32569 0.33786 0.33880 0.34083 0.35664 0.35876 0.36866 0.37309 0.37862 0.38402 0.39182 0.39489 0.39694 0.39915 0.40559 0.41202 0.41438 0.42452 0.43255 0.44456 0.44953 0.45013 0.46703 0.46980 0.48564 0.49381 0.50547 0.53219 0.53488 0.54460 0.55089 0.57605 0.60224 0.62434 0.62985 0.63544 0.64115 0.64744 0.66515 0.67269 0.68029 0.71647 0.72961 0.77621 0.82427 0.83216 0.84629 0.86917 0.89869 0.90519 0.91747 0.92907 0.93710 0.95294 0.96432 0.96720 0.98846 0.99905 1.02042 1.02952 1.06091 1.07070 1.07427 1.08078 1.08682 1.09736 1.10355 1.11994 1.13651 1.17236 1.18172 1.21138 1.26119 1.27175 1.28071 1.31693 1.32880 1.37266 1.46873 1.48941 1.53213 1.81132 22.28825 22.32961 22.50344 22.54375 22.55053 22.56213 22.58901 22.62782 22.63591 22.64136 22.66769 22.68324 22.72772 22.77835 22.80053 31.55542 41.57469</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.270158 -0.512945 0.271211 0.321252 -0.556628 0.346849 -0.384671 -0.378851 0.467463 -0.841513 -0.454700 -0.392629 -0.239716 -0.197494 -0.216538 -0.271345 -0.686943 0.252391 0.264448 0.301823 0.244224 0.240176 0.219598 0.243335 0.220298 0.265484 0.204628 0.204952 0.221390 0.220760 0.225990 0.205541 0.231111 0.231205</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">-0.270158 -0.211121 0.271211 0.321252 -0.304236 0.346849 -0.120223 -0.134627 0.467463 -0.138404 -0.234402 -0.127145 0.169865 0.023896 0.004223 -0.045355 -0.019086</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.63118715e-01 -3.18294932e-02 -2.07207874e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.96298005e+02 7.45727243e+00 1.72691624e+02 7.24534738e+00 -7.12759916e+00 9.79952513e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.7438 -2.2058 -0.0007 -0.0005 0.0004 7.0173 34.3071 44.3900 51.8332</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">34.2959 44.3878 51.8274 79.0649 106.3737 134.7169 164.9891 178.6446 200.6349 215.7971 234.0906 246.7962 287.2676 320.2678 348.1498 377.2287 409.6074 444.5631 459.3279 483.2397 509.4003 523.3354 575.2407 579.5755 614.5041 625.5360 692.7547 712.9064 721.4424 751.0983 792.9196 802.0495 825.5169 833.6616 834.8545 875.8796 878.7934 887.1783 933.7199 953.6188 963.7322 980.7436 981.9892 996.4862 1024.7224 1041.1154 1044.7641 1086.6148 1112.3871 1116.7809 1136.7653 1169.1501 1172.5278 1188.1224 1207.5802 1244.9954 1261.6806 1273.7032 1306.3094 1327.5449 1362.5997 1371.2105 1385.4749 1396.7076 1398.7194 1426.5548 1436.4799 1460.7258 1469.0087 1473.8003 1477.7975 1487.5147 1488.1659 1496.8947 1516.2052 1583.4311 1595.8913 1617.6838 1633.6520 2948.2787 2953.8885 2996.2660 3004.5835 3030.7568 3089.5497 3093.5493 3104.8442 3108.4927 3126.0014 3138.2919 3147.7136 3148.5921 3158.9097 3167.9571 3171.7172 3542.3592</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="34">15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">227.13101</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.0094 3.7E-4 0.00939 0.99995 0.00203 -3.9E-4 -0.00202 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05277 0.00921 0.00807</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.09962 0.19187 0.16821</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="96">49.34 63.86 74.57 113.76 153.05 193.83 237.38 257.03 288.67 310.48 336.80 355.08 413.31 460.79 500.91 542.75 589.33 639.63 660.87 695.27 732.91 752.96 827.64 833.88 884.13 900.01 996.72 1025.71 1037.99 1080.66 1140.83 1153.97 1187.73 1199.45 1201.17 1260.19 1264.39 1276.45 1343.41 1372.04 1386.59 1411.07 1412.86 1433.72 1474.35 1497.93 1503.18 1563.39 1600.47 1606.80 1635.55 1682.14 1687.00 1709.44 1737.44 1791.27 1815.27 1832.57 1879.49 1910.04 1960.47 1972.86 1993.39 2009.55 2012.44 2052.49 2066.77 2101.66 2113.57 2120.47 2126.22 2140.20 2141.14 2153.69 2181.48 2278.20 2296.13 2327.48 2350.46 4241.91 4249.98 4310.95 4322.92 4360.58 4445.17 4450.92 4467.17 4472.42 4497.61 4515.30 4528.85 4530.12 4544.96 4557.98 4563.39 5096.66</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.281110</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.297268</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.298212</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.236813</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-710.535606</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-710.519449</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-710.518505</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-710.579904</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">186.538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">62.822</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">129.226</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.163</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.471</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">184.761</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">53.592</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.564</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.746</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.914</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.334</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.878</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.885</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.492</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.343</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.127</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.994</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.847</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.753</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.490</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.309</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.579</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.175</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.519</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.050</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.449</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.928</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.373</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.812</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.340</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.768</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.287</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.701</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.865</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.198</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.085</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.075</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.486</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.001</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.237390e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.375462</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.916235</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.382974e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.583170</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.855723</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.134546e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.128870</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.717415</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.460704e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.663422</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.343097</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000170534</scalar>
                  </module>
               </property>
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17NO/c1-3-17-14-9-10-15(12(2)11-14)16-13-7-5-4-6-8-13/h4-11,16H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,10,13,16,14,15,11,12,8,7,5,4,9,6,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s3;s6s7;s2;s4;s9;s9;s1;s11;s12;s14s15;s13;s5;s7;s2;s8;s10;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
