<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036767</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.1757"
                        y3="-1.5639"
                        z3="-0.1782"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.0447"
                        y3="0.2196"
                        z3="-0.4911"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7313"
                        y3="-0.5353"
                        z3="-0.6560"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.1449"
                        y3="0.8420"
                        z3="-0.3088"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.1007"
                        y3="-0.7591"
                        z3="-0.0359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2777"
                        y3="0.4616"
                        z3="-0.1623"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3805"
                        y3="-0.9179"
                        z3="-0.0691"/>
                  <atom elementType="C" id="a8" x3="4.3724" y3="0.0073" z3="0.0901"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3978"
                        y3="1.2654"
                        z3="-0.0554"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5920"
                        y3="-1.5489"
                        z3="0.1363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6363"
                        y3="0.6483"
                        z3="0.1392"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7325"
                        y3="-0.7499"
                        z3="0.2361"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.3123"
                        y3="0.1401"
                        z3="1.6093"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.3550"
                        y3="1.0086"
                        z3="-0.5089"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.8686"
                        y3="1.4821"
                        z3="0.2547"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7925"
                        y3="-0.6519"
                        z3="-1.7479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.3168"
                        y3="1.5693"
                        z3="-1.1072"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5194"
                        y3="1.2340"
                        z3="0.6429"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.4356"
                        y3="-1.7729"
                        z3="-0.2906"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9672"
                        y3="-0.7488"
                        z3="1.0518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7232"
                        y3="1.1612"
                        z3="-0.2702"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.7308"
                        y3="-0.9973"
                        z3="-0.1677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3093"
                        y3="2.3455"
                        z3="-0.1138"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.6617"
                        y3="-2.6279"
                        z3="0.2150"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.8104"
                        y3="-0.7089"
                        z3="2.0835"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8071"
                        y3="1.0623"
                        z3="1.9187"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.3251"
                        y3="0.1693"
                        z3="2.0279"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.0705"
                        y3="2.0409"
                        z3="-0.2755"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.3646"
                        y3="0.8422"
                        z3="-0.1180"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.4013"
                        y3="0.9085"
                        z3="-1.5991"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6981"
                        y3="-1.2238"
                        z3="0.3950"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.7655"
                        y3="2.4209"
                        z3="-0.3002"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7376"
                        y3="0.9594"
                        z3="-0.1594"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.0662"
                        y3="1.7164"
                        z3="1.3054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H19NO/c1-9(2)14-8-12-7-11-6-10(3)4-5-13(11)15-12/h4-6,9,12,14H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,9,4,5,8,11,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3/rA:34ONCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s9;s10s11;s8;s8;s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s13;s13;s13;s14;s14;s14;s12;s15;s15;s15;/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-14125.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=000036767.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000036767</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 7 5 8 21 4 5 16 6 17 18 19 20 7 9 10 13 14 22 11 23 12 24 12 15 31 25 26 27 28 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4522 1.3714 1.4339 1.4648 1.0192 1.5367 1.5198 1.0998 1.4799 1.0936 1.0953 1.0976 1.0959 1.3865 1.3828 1.3813 1.5262 1.5254 1.0973 1.3973 1.0853 1.3961 1.0841 1.4049 1.4924 1.0873 1.0943 1.0961 1.0963 1.0959 1.0953 1.0958 1.0954 1.0954 1.0945</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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">3 5 5 8 1 1 1 4 4 5 3 3 3 6 6 17 2 2 2 3 3 19 4 4 7 1 1 6 2 2 2 13 13 14 6 6 11 7 7 12 9 9 12 10 10 11 8 8 8 25 25 26 8 8 8 28 28 29 11 11 11 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 8 21 21 4 5 16 5 16 16 6 17 18 17 18 18 3 19 20 19 20 20 7 9 9 6 10 10 13 14 22 14 22 22 11 23 23 12 24 24 12 15 15 11 31 31 25 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">103.9584 111.8285 110.7377 109.5008 108.7937 108.9174 106.637 112.5587 109.9119 109.8356 99.1381 111.786 112.7446 113.2245 109.5526 110.035 111.2933 110.8466 112.8828 108.4357 107.086 106.0307 109.4932 129.5623 120.8711 113.4656 124.5519 121.9741 110.283 109.4459 109.6036 111.0469 109.0494 107.3555 118.1642 120.5499 121.284 117.7539 121.4554 120.7904 120.6526 119.7299 119.6161 120.5791 119.1101 120.3102 112.4511 111.8604 110.2445 108.6042 106.1954 107.1947 111.5585 110.7242 110.9736 107.8404 107.9933 107.592 111.2179 111.0522 110.0587 106.9856 108.6527 108.7743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 7 7 3 3 8 8 8 21 21 21 5 5 5 21 21 21 1 1 1 5 5 5 16 16 16 1 1 1 4 4 4 16 16 16 3 3 17 17 18 18 4 4 9 9 4 4 7 7 1 1 6 6 2 2 2 14 14 14 22 22 22 2 2 2 13 13 13 22 22 22 6 6 23 23 7 7 24 24 9 9 15 15 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">3 3 3 7 7 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 5 16 6 10 3 19 20 3 19 20 13 14 22 13 14 22 6 17 18 6 17 18 6 17 18 2 19 20 2 19 20 2 19 20 7 9 7 9 7 9 1 10 1 10 11 23 11 23 12 24 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 15 12 15 11 31 11 31 10 31 10 31 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">21.7841 144.8088 -96.716 -12.4698 168.5688 -179.4731 -58.7025 60.0781 58.1036 178.8741 -62.3452 -61.8031 175.7501 58.2628 61.3241 -61.1227 -178.6101 -22.0671 -141.6984 93.7176 -142.8779 97.4908 -27.0931 94.3517 -25.2796 -149.8635 179.0975 56.9213 -57.0949 -60.1627 177.6611 63.6449 62.6505 -59.5257 -173.5419 14.4439 -168.7093 133.0042 -50.149 -103.7649 73.0819 -2.0017 176.9899 -179.1698 -0.1782 -176.9969 2.5134 -0.4604 179.0499 179.517 -0.676 0.6401 -179.5529 72.2893 -50.239 -169.4128 -166.2099 71.2618 -47.912 -48.1101 -170.6384 70.1878 62.1534 -177.7352 -58.3215 -59.8362 60.2753 179.6889 -178.9573 -58.8458 60.5678 0.6233 -179.7955 -178.8832 0.698 -0.4664 179.8294 179.7253 0.0211 -0.1611 179.5396 -179.7427 -0.042 28.421 147.4481 -92.0431 -151.9935 -32.9664 87.5424</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</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= 8256 NPrTT= 41413 LenC2= 7369 LenP2D= 24187.</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= 188 RedAO= T EigKep= 5.57D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 14 out of a maximum of 198</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">0.00039 0.00140 0.00213 0.00393 0.00504 0.00670 0.00912 0.01587 0.01664 0.01809 0.02072 0.02100 0.02211 0.02231 0.02240 0.02263 0.02335 0.03936 0.04047 0.04346 0.04531 0.04641 0.04983 0.05488 0.05568 0.05600 0.05649 0.05697 0.05978 0.06093 0.07145 0.07222 0.08043 0.08288 0.08973 0.09070 0.12228 0.12609 0.15609 0.15853 0.15862 0.15973 0.15998 0.15999 0.16000 0.16002 0.16016 0.16024 0.16102 0.16194 0.16374 0.17161 0.18597 0.20828 0.22138 0.22458 0.23308 0.24073 0.24518 0.24980 0.25588 0.27973 0.29765 0.29981 0.30660 0.31296 0.33442 0.33689 0.33940 0.34052 0.34060 0.34095 0.34135 0.34148 0.34186 0.34195 0.34218 0.34255 0.34296 0.34347 0.34379 0.34578 0.34730 0.35144 0.35380 0.35594 0.38051 0.39967 0.41169 0.42928 0.44507 0.45119 0.45654 0.47948 0.48089 0.49876</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.73244636D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00244375 0.00000307 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000165 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.86202 2.65889 2.79302 2.81161 1.94750 2.95141 2.89708 2.08926 2.87943 2.08511 2.09687 2.08994 2.10918 2.67205 2.65389 2.65360 2.93693 2.91395 2.09623 2.69130 2.07324 2.67785 2.06680 2.68416 2.87351 2.07300 2.08872 2.09301 2.09033 2.09424 2.08774 2.08536 2.08766 2.08745 2.09378 1.86264 2.03586 1.95545 1.93577 1.85008 1.87728 1.86047 2.01986 1.93556 1.91204 1.79510 1.94292 1.93633 1.97762 1.93117 1.88102 1.91487 1.88820 2.00288 1.89202 1.89513 1.86754 1.89464 2.29665 2.09130 1.97481 2.17769 2.13068 1.99130 1.89654 1.85416 1.94032 1.88718 1.89003 2.09333 2.10215 2.08770 2.04782 2.11246 2.12287 2.07100 2.10671 2.10531 2.13223 2.07422 2.07671 1.94347 1.92968 1.93617 1.88756 1.88123 1.88360 1.93302 1.93693 1.92609 1.87833 1.88818 1.89982 1.94705 1.94599 1.94463 1.88117 1.87073 1.87037 0.27013 2.44068 -1.79304 -0.15235 2.99051 -2.80488 -0.74396 1.33942 1.22087 -3.00139 -0.91801 -1.07763 3.02991 0.99975 1.18916 -0.98648 -3.01664 -0.27974 -2.40293 1.78555 -2.35874 1.80125 -0.29345 1.73287 -0.39032 -2.48502 3.03124 0.97270 -1.05036 -1.18793 3.03670 1.01365 1.01560 -1.04294 -3.06600 0.19720 -2.98237 2.29667 -0.88291 -1.87171 1.23190 -0.03471 3.10566 3.13963 -0.00319 -3.09945 0.04245 0.00063 -3.14065 -3.13916 -0.00697 0.00380 3.13599 0.98021 -1.11865 3.07544 3.13232 1.03346 -1.05563 -1.07836 3.10597 1.01688 1.11762 -3.08040 -0.97283 -1.08782 0.99734 3.10492 3.12457 -1.07345 1.03412 0.00108 3.12314 -3.14082 -0.01877 -0.00201 3.13371 -3.13414 0.00159 -0.00038 -3.13609 -3.12245 0.02503 0.50797 2.61225 -1.58207 -2.65355 -0.54927 1.53960</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">-0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00003 0.00003 -0.00006 -0.00002 -0.00004 -0.00006 -0.00002 0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00001 -0.00005 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00010 0.00009 0.00014 0.00007 -0.00010 0.00001 0.00005 0.00015 -0.00017 0.00005 -0.00011 0.00002 -0.00003 0.00013 -0.00008 0.00005 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00008 0.00008 0.00000 -0.00005 0.00004 0.00001 -0.00006 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00008 0.00004 0.00006 -0.00003 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00123 0.00136 0.00145 -0.00069 -0.00069 0.00190 0.00191 0.00189 0.00157 0.00158 0.00156 -0.00064 -0.00066 -0.00068 -0.00028 -0.00031 -0.00033 -0.00128 -0.00139 -0.00145 -0.00132 -0.00142 -0.00148 -0.00136 -0.00146 -0.00153 0.00039 0.00034 0.00041 0.00037 0.00032 0.00039 0.00030 0.00025 0.00032 0.00090 0.00079 0.00093 0.00082 0.00104 0.00092 -0.00016 -0.00017 -0.00007 -0.00007 0.00015 0.00018 0.00002 0.00005 0.00006 0.00000 0.00006 0.00001 -0.00043 -0.00037 -0.00038 -0.00042 -0.00036 -0.00037 -0.00038 -0.00032 -0.00033 -0.00026 -0.00027 -0.00022 -0.00022 -0.00024 -0.00018 -0.00025 -0.00027 -0.00021 0.00004 0.00005 0.00001 0.00003 0.00000 -0.00004 0.00006 0.00001 -0.00005 -0.00001 -0.00007 -0.00002 0.00183 0.00185 0.00186 0.00184 0.00187 0.00187</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">-0.00008 0.00004 -0.00007 -0.00003 -0.00005 -0.00005 0.00001 0.00003 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00008 0.00011 0.00009 0.00007 -0.00009 0.00004 0.00008 0.00012 -0.00015 0.00000 -0.00010 0.00001 -0.00002 0.00012 -0.00006 0.00005 0.00007 0.00002 0.00001 -0.00005 -0.00001 -0.00005 -0.00007 0.00008 -0.00001 -0.00006 0.00004 0.00002 -0.00009 0.00007 -0.00003 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00009 0.00001 0.00010 -0.00002 0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00114 0.00126 0.00132 -0.00063 -0.00063 0.00244 0.00244 0.00239 0.00214 0.00214 0.00209 -0.00062 -0.00068 -0.00074 -0.00031 -0.00038 -0.00043 -0.00119 -0.00128 -0.00133 -0.00125 -0.00134 -0.00139 -0.00123 -0.00131 -0.00136 0.00039 0.00035 0.00044 0.00038 0.00034 0.00043 0.00027 0.00024 0.00033 0.00084 0.00075 0.00085 0.00076 0.00096 0.00087 -0.00016 -0.00016 -0.00009 -0.00008 0.00012 0.00015 0.00003 0.00005 0.00007 0.00003 0.00006 0.00002 -0.00060 -0.00052 -0.00054 -0.00052 -0.00044 -0.00046 -0.00047 -0.00040 -0.00042 -0.00027 -0.00029 -0.00023 -0.00025 -0.00026 -0.00021 -0.00026 -0.00027 -0.00022 0.00005 0.00004 0.00002 0.00002 0.00001 -0.00003 0.00006 0.00002 -0.00007 -0.00003 -0.00006 -0.00002 0.00274 0.00275 0.00277 0.00273 0.00275 0.00276</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.86194 2.65893 2.79296 2.81158 1.94745 2.95136 2.89709 2.08929 2.87947 2.08509 2.09688 2.08994 2.10918 2.67210 2.65386 2.65358 2.93695 2.91394 2.09622 2.69134 2.07325 2.67788 2.06680 2.68414 2.87351 2.07300 2.08872 2.09303 2.09034 2.09425 2.08775 2.08535 2.08767 2.08743 2.09379 1.86255 2.03598 1.95554 1.93584 1.84999 1.87732 1.86055 2.01998 1.93541 1.91204 1.79500 1.94293 1.93630 1.97774 1.93111 1.88107 1.91494 1.88822 2.00289 1.89197 1.89513 1.86749 1.89456 2.29674 2.09129 1.97475 2.17774 2.13069 1.99121 1.89661 1.85413 1.94037 1.88714 1.89006 2.09334 2.10215 2.08770 2.04780 2.11247 2.12288 2.07100 2.10669 2.10533 2.13224 2.07423 2.07670 1.94338 1.92969 1.93627 1.88754 1.88127 1.88356 1.93300 1.93695 1.92610 1.87831 1.88816 1.89984 1.94707 1.94597 1.94464 1.88118 1.87069 1.87038 0.27127 2.44194 -1.79172 -0.15297 2.98988 -2.80244 -0.74152 1.34181 1.22302 -2.99925 -0.91592 -1.07825 3.02923 0.99902 1.18885 -0.98686 -3.01707 -0.28093 -2.40421 1.78422 -2.35999 1.79992 -0.29484 1.73165 -0.39163 -2.48638 3.03163 0.97304 -1.04992 -1.18756 3.03704 1.01408 1.01588 -1.04271 -3.06567 0.19805 -2.98162 2.29752 -0.88215 -1.87075 1.23277 -0.03487 3.10550 3.13954 -0.00327 -3.09933 0.04260 0.00065 -3.14060 -3.13909 -0.00695 0.00387 3.13601 0.97962 -1.11917 3.07491 3.13180 1.03301 -1.05610 -1.07883 3.10557 1.01646 1.11735 -3.08069 -0.97306 -1.08807 0.99708 3.10471 3.12431 -1.07373 1.03390 0.00113 3.12318 -3.14080 -0.01875 -0.00200 3.13369 -3.13408 0.00160 -0.00044 -3.13612 -3.12251 0.02500 0.51071 2.61500 -1.57930 -2.65082 -0.54652 1.54236</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">0.000021 0.000003 0.010494 0.002444</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.821647e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 7 5 8 21 4 5 16 6 17 18 19 20 7 9 10 13 14 22 11 23 12 24 12 15 31 25 26 27 28 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.5145 1.407 1.478 1.4878 1.0306 1.5618 1.5331 1.1056 1.5237 1.1034 1.1096 1.1059 1.1161 1.414 1.4044 1.4042 1.5542 1.542 1.1093 1.4242 1.0971 1.4171 1.0937 1.4204 1.5206 1.097 1.1053 1.1076 1.1062 1.1082 1.1048 1.1035 1.1047 1.1046 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">3 5 5 8 1 1 1 4 4 5 3 3 3 6 6 17 2 2 2 3 3 19 4 4 7 1 1 6 2 2 2 13 13 14 6 6 11 7 7 12 9 9 12 10 10 11 8 8 8 25 25 26 8 8 8 28 28 29 11 11 11 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 8 21 21 4 5 16 5 16 16 6 17 18 17 18 18 3 19 20 19 20 20 7 9 9 6 10 10 13 14 22 14 22 22 11 23 23 12 24 24 12 15 15 11 31 31 25 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">106.7211 116.6464 112.0388 110.9113 106.0017 107.5601 106.5971 115.7292 110.8995 109.5518 102.8518 111.3213 110.9435 113.3091 110.6479 107.7744 109.7137 108.1861 114.7568 108.4048 108.5831 107.0024 108.5547 131.5886 119.8229 113.1485 124.7726 122.0789 114.0932 108.6635 106.2356 111.172 108.1273 108.2906 119.9392 120.4444 119.6164 117.3312 121.0349 121.6316 118.6596 120.7057 120.6251 122.168 118.8442 118.987 111.3529 110.5625 110.9344 108.1492 107.7865 107.9222 110.7537 110.9779 110.3567 107.6204 108.185 108.8514 111.5575 111.497 111.4192 107.7831 107.1848 107.164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">7 7 7 3 3 8 8 8 21 21 21 5 5 5 21 21 21 1 1 1 5 5 5 16 16 16 1 1 1 4 4 4 16 16 16 3 3 17 17 18 18 4 4 9 9 4 4 7 7 1 1 6 6 2 2 2 14 14 14 22 22 22 2 2 2 13 13 13 22 22 22 6 6 23 23 7 7 24 24 9 9 15 15 9 9 9 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 3 7 7 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 5 16 6 10 3 19 20 3 19 20 13 14 22 13 14 22 6 17 18 6 17 18 6 17 18 2 19 20 2 19 20 2 19 20 7 9 7 9 7 9 1 10 1 10 11 23 11 23 12 24 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 15 12 15 11 31 11 31 10 31 10 31 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">15.4773 139.8409 -102.7336 -8.7288 171.3436 -160.7076 -42.6257 76.7433 69.9509 -171.9672 -52.5982 -61.7435 173.6011 57.2817 68.134 -56.5214 -172.8407 -16.0281 -137.6779 102.3045 -135.1459 103.2043 -16.8133 99.2864 -22.3634 -142.381 173.6774 55.7314 -60.1813 -68.0636 173.9904 58.0777 58.1898 -59.7562 -175.6689 11.299 -170.8774 131.5893 -50.5871 -107.2409 70.5827 -1.9885 177.9413 179.8876 -0.1826 -177.5857 2.4323 0.036 -179.946 -179.8606 -0.3995 0.2179 179.6791 56.1621 -64.0939 176.21 179.4688 59.2128 -60.4833 -61.7852 177.9588 58.2627 64.0348 -176.4939 -55.7389 -62.3277 57.1435 177.8986 179.0244 -61.5043 59.2507 0.0622 178.9425 -179.9556 -1.0753 -0.1151 179.5486 -179.5728 0.0908 -0.0217 -179.6849 -178.9029 1.4339 29.1046 149.6708 -90.646 -152.0372 -31.4709</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.1757"
                                 y3="-1.5639"
                                 z3="-0.1782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.0447"
                                 y3="0.2196"
                                 z3="-0.4911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.7313"
                                 y3="-0.5353"
                                 z3="-0.6560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.1449"
                                 y3="0.8420"
                                 z3="-0.3088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.1007"
                                 y3="-0.7591"
                                 z3="-0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2777"
                                 y3="0.4616"
                                 z3="-0.1623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3805"
                                 y3="-0.9179"
                                 z3="-0.0691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="4.3724" y3="0.0073" z3="0.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.3978"
                                 y3="1.2654"
                                 z3="-0.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5920"
                                 y3="-1.5489"
                                 z3="0.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.6363"
                                 y3="0.6483"
                                 z3="0.1392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7325"
                                 y3="-0.7499"
                                 z3="0.2361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.3123"
                                 y3="0.1401"
                                 z3="1.6093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.3550"
                                 y3="1.0086"
                                 z3="-0.5089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.8686"
                                 y3="1.4821"
                                 z3="0.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7925"
                                 y3="-0.6519"
                                 z3="-1.7479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.3168"
                                 y3="1.5693"
                                 z3="-1.1072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5194"
                                 y3="1.2340"
                                 z3="0.6429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.4356"
                                 y3="-1.7729"
                                 z3="-0.2906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.9672"
                                 y3="-0.7488"
                                 z3="1.0518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7232"
                                 y3="1.1612"
                                 z3="-0.2702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.7308"
                                 y3="-0.9973"
                                 z3="-0.1677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.3093"
                                 y3="2.3455"
                                 z3="-0.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.6617"
                                 y3="-2.6279"
                                 z3="0.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.8104"
                                 y3="-0.7089"
                                 z3="2.0835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.8071"
                                 y3="1.0623"
                                 z3="1.9187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.3251"
                                 y3="0.1693"
                                 z3="2.0279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.0705"
                                 y3="2.0409"
                                 z3="-0.2755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.3646"
                                 y3="0.8422"
                                 z3="-0.1180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.4013"
                                 y3="0.9085"
                                 z3="-1.5991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6981"
                                 y3="-1.2238"
                                 z3="0.3950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.7655"
                                 y3="2.4209"
                                 z3="-0.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.7376"
                                 y3="0.9594"
                                 z3="-0.1594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.0662"
                                 y3="1.7164"
                                 z3="1.3054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO/c1-9(2)14-8-12-7-11-6-10(3)4-5-13(11)15-12/h4-6,9,12,14H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,9,4,5,8,11,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3/rA:34ONCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s9;s10s11;s8;s8;s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s13;s13;s13;s14;s14;s14;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.694557 0.000000 1.452226 2.439034 0.000000 2.430678 2.971440 1.536674 0.000000 2.418667 1.433944 1.519825 2.542272 0.000000 2.305929 4.341637 2.296439 1.479850 3.594395 0.000000 1.371409 4.588506 2.224979 2.341271 3.484978 1.386461 0.000000 4.819322 1.464804 3.756154 4.327540 2.400805 5.673951 5.828996 0.000000 3.599687 5.559167 3.659851 2.590136 4.933101 1.382804 2.408710 6.887641 0.000000 2.436728 5.940843 3.563628 3.661303 4.761814 2.420466 1.381334 7.136299 2.827498 0.000000 4.119505 6.724346 4.594473 3.812571 5.909704 2.385111 2.754089 8.034461 1.397342 2.432747 0.000000 3.672202 6.884707 4.557127 4.226735 5.839545 2.766315 2.377662 8.141503 2.434714 1.396102 1.404851 0.000000 5.122589 2.454549 4.290840 4.641012 2.899382 5.872821 6.028629 1.526177 7.004496 7.258912 8.099364 8.209542 0.000000 6.108663 2.441377 4.876871 5.216602 3.733492 6.664237 7.019386 1.525420 7.770297 8.373285 9.021825 9.286011 2.515609 0.000000 5.611491 8.048008 6.021475 5.085513 7.326566 3.756311 4.246374 9.359391 2.499595 3.792610 1.492356 2.504574 9.376824 10.263006 0.000000 2.057453 2.722400 1.099812 2.173047 2.157272 2.835443 2.758814 4.077802 4.088840 3.976136 4.986576 4.941810 4.928189 5.010867 6.372787 0.000000 3.304927 3.105271 2.191970 1.093598 3.122728 2.159228 3.185066 4.507911 2.927062 4.441912 4.246028 4.855922 5.038453 5.104489 5.361972 2.360194 0.000000 2.997601 2.948237 2.205100 1.095284 2.633197 2.115305 2.957573 4.081175 2.999777 4.204995 4.226890 4.709565 4.064067 4.975990 5.407661 3.057307 1.793411 0.000000 2.622061 2.093146 2.137711 3.476398 1.097643 4.335672 3.916977 2.658052 5.713873 5.050661 6.550947 6.274504 3.284995 4.038229 8.015218 2.465794 4.040600 3.685742 0.000000 2.601789 2.116446 2.118870 2.775366 1.095910 3.669943 3.534417 2.698433 4.933165 4.718538 5.846703 5.757773 2.569133 4.123279 7.234670 3.037701 3.571931 2.488940 1.752204 0.000000 3.979731 1.019200 2.644734 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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="188">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="188">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  H  1S|2S|17  H  1S|2S|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="188">1.13230 0.85933 0.94590 0.90543 0.99877 1.16091 1.28989 0.18679 0.33967 0.42307 1.15931 0.83097 0.83478 0.75824 0.91503 0.93334 1.22384 0.06667 0.07431 0.45913 1.17440 0.81390 0.74466 0.55171 0.84574 0.78458 0.93801 -0.00755 0.03638 0.17933 1.17416 0.81413 0.72342 0.64800 0.89013 0.90009 0.93451 0.11466 0.15023 0.23544 1.17422 0.81417 0.73350 0.62089 0.86044 0.89290 0.92669 0.07139 0.15329 0.20800 1.17425 0.81388 0.75265 0.34409 0.91759 0.91960 0.81376 -0.07428 -0.14012 0.22373 1.17433 0.81379 0.77433 0.27549 0.84190 0.91659 0.83637 -0.04312 0.06831 0.16921 1.17433 0.81418 0.73523 0.51272 0.81282 0.92981 0.86264 0.00840 0.15825 0.04957 1.17431 0.81395 0.74633 0.56022 0.92426 0.94039 0.78692 0.14346 0.26286 0.24159 1.17428 0.81408 0.74748 0.52397 0.91399 0.95037 0.79633 0.02707 0.17648 0.24873 1.17434 0.81403 0.75612 0.34717 0.91168 0.91564 0.78136 -0.16212 -0.22095 0.20437 1.17436 0.81405 0.75149 0.53641 0.93251 0.91980 0.77709 0.19072 0.04169 0.24905 1.17422 0.81430 0.72736 0.67086 0.92503 0.91881 0.88388 0.24483 0.22763 0.13336 1.17422 0.81426 0.72698 0.68167 0.90250 0.89635 0.92551 0.19499 0.17583 0.22687 1.17415 0.81429 0.72507 0.71698 0.90326 0.92167 0.92989 0.18387 0.22328 0.23333 0.52065 0.22830 0.51447 0.23621 0.51598 0.25303 0.51953 0.24271 0.52224 0.27961 0.51484 0.23293 0.52233 0.25681 0.52152 0.22548 0.51744 0.23081 0.51678 0.24778 0.51377 0.28322 0.51405 0.26391 0.51466 0.28654 0.51473 0.27579 0.51275 0.24648 0.52024 0.24117 0.51501 0.26356 0.51444 0.26266 0.51315 0.25387</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6658 1.8812 0.8880</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1842</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.1544 -88.5227 -95.0904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1592 2.3998 -0.0618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4347 0.0665 -6.5012 -0.1592 2.3998 -0.0618</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.3888 -7.8184 -8.4070 -18.5888 -13.7723 15.3246 -11.6980 -4.4350 -2.7232 2.9301</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5638.1279 -657.8764 -321.9905 -3.9631 6.4465 10.0220 -4.0675 -21.1122 5.7950 -1067.4953 -1094.0199 -169.7526 1.4977 -8.2964 -7.6381</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.201039"
                                 y3="-1.484909"
                                 z3="-0.152818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.102748"
                                 y3="0.327655"
                                 z3="-0.23747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.774135"
                                 y3="-0.40237"
                                 z3="-0.566221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.03775"
                                 y3="0.954228"
                                 z3="-0.328183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.063284"
                                 y3="-0.609772"
                                 z3="0.237129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.419164"
                                 y3="0.529534"
                                 z3="-0.191131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.467933"
                                 y3="-0.878413"
                                 z3="-0.070046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.511729"
                                 y3="-0.012774"
                                 z3="0.098023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.606396"
                                 y3="1.277272"
                                 z3="-0.130751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.676184"
                                 y3="-1.569615"
                                 z3="0.114946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.854316"
                                 y3="0.616006"
                                 z3="0.052809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.864175"
                                 y3="-0.799293"
                                 z3="0.172633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.805958"
                                 y3="-0.064774"
                                 z3="1.623189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.444194"
                                 y3="0.986951"
                                 z3="-0.615288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.147776"
                                 y3="1.410201"
                                 z3="0.144628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.979523"
                                 y3="-0.556245"
                                 z3="-1.64161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.211285"
                                 y3="1.656502"
                                 z3="-1.161353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.393016"
                                 y3="1.440138"
                                 z3="0.603975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.422193"
                                 y3="-1.640983"
                                 z3="0.061306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.822043"
                                 y3="-0.529003"
                                 z3="1.323881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.889303"
                                 y3="1.303116"
                                 z3="0.017482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.695729"
                                 y3="-1.022174"
                                 z3="-0.323578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.58048"
                                 y3="2.370074"
                                 z3="-0.224404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.694655"
                                 y3="-2.659742"
                                 z3="0.201356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.132776"
                                 y3="-0.773621"
                                 z3="2.138991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.669693"
                                 y3="0.934978"
                                 z3="2.079971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.846678"
                                 y3="-0.387283"
                                 z3="1.814162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.281137"
                                 y3="2.015394"
                                 z3="-0.235971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.504926"
                                 y3="0.730994"
                                 z3="-0.442411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.249523"
                                 y3="0.9856"
                                 z3="-1.701506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.822953"
                                 y3="-1.314598"
                                 z3="0.308947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.087108"
                                 y3="2.352496"
                                 z3="-0.428826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.005592"
                                 y3="0.833138"
                                 z3="-0.244418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.383551"
                                 y3="1.679691"
                                 z3="1.193156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO/c1-9(2)14-8-12-7-11-6-10(3)4-5-13(11)15-12/h4-6,9,12,14H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,9,4,5,8,11,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3/rA:34ONCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s9;s10s11;s8;s8;s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s13;s13;s13;s14;s14;s14;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.769292 0.000000 1.514516 2.462407 0.000000 2.457063 3.129701 1.561820 0.000000 2.458675 1.478005 1.533067 2.620775 0.000000 2.354416 4.526653 2.412405 1.523728 3.689020 0.000000 1.407021 4.730090 2.345139 2.385852 3.554718 1.413985 0.000000 4.943711 1.487842 3.816099 4.597089 2.524012 5.962650 6.044331 0.000000 3.662768 5.788565 3.799845 2.671113 5.049969 1.404378 2.438598 7.237697 0.000000 2.491027 6.092609 3.705557 3.732504 4.837229 2.465809 1.404227 7.354600 2.858322 0.000000 4.219308 6.969084 4.779419 3.925268 6.046031 2.448867 2.818369 8.389762 1.424174 2.483706 0.000000 3.740930 7.069385 4.713531 4.307049 5.930839 2.806454 2.409799 8.413082 2.446666 1.417056 1.420397 0.000000 5.499182 2.552838 4.600335 5.251859 3.120969 6.511306 6.549104 1.554158 7.734364 7.779576 8.827791 8.821272 0.000000 6.180018 2.461663 4.872583 5.414160 3.834930 6.891648 7.180137 1.541996 8.070381 8.544578 9.329857 9.510900 2.554261 0.000000 5.739367 8.330008 6.233759 5.226963 7.489208 3.845888 4.338788 9.763865 2.559710 3.871556 1.520597 2.555440 10.170473 10.627626 0.000000 2.114863 2.694619 1.105586 2.212137 2.169577 3.006078 2.926370 3.974690 4.301545 4.180502 5.254638 5.178027 5.053915 4.834054 6.678423 0.000000 3.324998 3.313600 2.215837 1.103392 3.243709 2.206751 3.230560 4.781874 3.024117 4.513784 4.368744 4.941641 5.641585 5.303755 5.521393 2.391042 0.000000 3.079210 3.047670 2.215727 1.109613 2.669551 2.178391 3.048461 4.396673 3.092381 4.326402 4.361514 4.829574 4.772590 5.215973 5.559880 3.061402 1.787798 0.000000 2.636580 2.104271 2.155005 3.545756 1.105950 4.419377 3.966340 2.649258 5.817199 5.099159 6.669980 6.343443 3.256723 4.061564 8.162174 2.481507 4.154084 3.728988 0.000000 2.680906 2.193601 2.164864 2.848332 1.116132 3.731111 3.590134 3.000605 4.998966 4.772677 5.928551 5.807883 3.034608 4.379323 7.330043 3.082972 3.680674 2.537302 1.786274 0.000000 4.165609 1.030574 2.779088 2.893538 2.095160 4.382332 4.873627 2.090530 5.497758 6.263923 6.778626 7.074862 2.850085 2.651004 8.038798 3.139597 2.947255 2.567917 2.981246 2.490459 0.000000 4.921546 2.089747 3.977679 5.059936 2.722909 6.310091 6.170549 1.109275 7.658045 7.405207 8.713700 8.577171 2.172249 2.163765 10.150381 3.970451 5.290312 5.043478 2.387472 3.348941 2.964198 0.000000 4.530757 6.039100 4.365401 2.978342 5.536880 2.176545 3.437187 7.488748 1.097113 3.955435 2.185465 3.442440 7.993845 8.152375 2.765600 4.821352 3.030019 3.223767 6.418485 5.494001 5.578122 8.028723 0.000000 2.779172 6.536589 4.209206 4.561494 5.180892 3.457226 2.179826 7.677831 3.951983 1.093702 3.478133 2.197698 8.063168 8.955788 4.752416 4.617446 5.378794 5.148284 5.219159 5.118659 6.849719 7.587817 5.049095 0.000000 4.953813 2.814486 4.328564 5.083468 2.815443 6.160496 6.021525 2.210893 7.400968 7.147888 8.371191 8.235195 1.105301 3.522142 9.740390 4.927798 5.672376 4.608991 2.827575 2.462463 3.218673 2.538295 7.780505 7.343411 0.000000 5.879219 2.862637 4.895528 5.220581 3.546221 6.511256 6.751400 2.202568 7.612222 8.006011 8.767545 8.914737 1.107575 2.804813 10.017688 5.448969 5.559152 4.552330 3.970117 3.289988 2.749395 3.099704 7.741747 8.407427 1.791946 0.000000 6.453578 3.499927 5.603315 6.335056 4.104949 7.593037 7.569345 2.206237 8.832207 8.770657 9.910511 9.857233 1.106156 2.820060 11.264826 5.971608 6.692414 5.877623 4.046154 4.056864 3.851178 2.509522 9.098119 8.984408 1.786682 1.790062 0.000000 6.504867 2.755693 5.125204 5.350484 4.179701 6.863222 7.345175 2.194768 7.922693 8.734666 9.246522 9.577377 2.830083 1.108226 10.453388 5.205097 5.166094 4.993011 4.650917 4.568635 2.508475 3.094705 7.869622 9.255345 3.838982 2.627690 3.208698 0.000000 7.068526 3.432128 5.843099 6.472036 4.689095 7.930633 8.142194 2.195016 9.133003 9.481363 10.371710 10.499444 2.790420 1.104787 11.687232 5.798719 6.401825 6.241254 4.748548 5.161083 3.689384 2.522085 9.234648 9.825672 3.815050 3.126037 2.603067 1.786047 0.000000 6.181462 2.680473 4.821247 5.389765 4.056555 6.852781 7.159638 2.186182 8.016720 8.523230 9.278690 9.474056 3.514773 1.103525 10.568458 4.540239 5.111332 5.395137 4.242668 4.816078 2.937069 2.497304 8.087493 8.945354 4.369370 3.826007 3.821168 1.791443 1.796157 0.000000 4.648045 8.112478 5.738072 5.401846 6.922586 3.903419 3.404417 9.427381 3.438641 2.170550 2.175109 1.096985 9.798226 10.562464 2.749007 6.168346 6.027667 5.906094 7.256721 6.767808 8.149618 9.544155 4.346257 2.520048 9.156789 9.915011 10.815110 10.652625 11.535590 10.525569 0.000000 6.218965 8.438621 6.477834 5.313140 7.768310 4.102865 4.864763 9.899986 2.720090 4.635860 2.183379 3.433816 10.388778 10.621101 1.104740 6.836346 5.393883 5.650737 8.519255 7.688393 8.057513 10.349076 2.515011 5.589588 10.068393 10.173425 11.492826 10.375516 11.704901 10.504002 3.749889 0.000000 6.250965 9.122358 6.898894 6.045136 8.211007 4.596775 4.852851 10.556840 3.429972 4.121568 2.182540 2.724780 11.008352 11.456823 1.104630 7.257710 6.337843 6.483086 8.788760 8.098572 8.911152 10.861248 3.754192 4.833346 10.537970 10.925880 12.091463 11.348482 12.512502 11.350064 2.513487 1.784956 0.000000 6.219708 8.711599 6.734054 5.677260 7.849267 4.353789 4.844754 10.098530 3.102783 4.364673 2.184120 3.081450 10.346700 10.999564 1.107983 7.316011 6.070127 5.811476 8.557897 7.537640 8.364457 10.544783 3.216102 5.200434 9.872883 10.119721 11.435737 10.765253 12.037899 11.041879 3.172044 1.780834 1.780507 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8530620 0.2131548 0.2011240</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= 184 184 185 185 185 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="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= 8256 NPrTT= 41413 LenC2= 7262 LenP2D= 23685.</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= 188 RedAO= T EigKep= 6.17D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 184 184 184 184 184 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">-635.549967744656</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.661706872756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111739128100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.854972572908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193265700153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.859967875342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004995302433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.871621224626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011653349285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872231856790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000610632164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872242205101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010348310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872246083683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003878582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872211447269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034636414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872211559716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872211648509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872211765404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872211769872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872211769980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872211770000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.872211770011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-635.872211770</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">6.337973007832e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.432390720956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.186261995881e+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=161327083.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127282 IEndB=      127282 NGot=  4160749568 MDV=  4002798026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4002798026 LenY=  4002762241</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=  17766 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">2.61946184e-01 7.40110214e-01 3.49376595e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006957367 -0.018875704 0.005495894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008773120 -0.001076765 -0.019000773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039584403 0.008448104 -0.012449281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003037454 -0.001779609 -0.005290516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019169717 -0.017508333 -0.000311350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007582576 0.016591746 -0.000190832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017067175 -0.007775821 0.004938123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006594688 0.010727429 -0.000549451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001791616 0.000979921 0.000036085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006765023 -0.015689505 0.002370562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015089577 0.003194745 -0.000691020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001654655 -0.000214662 0.001015870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012960427 -0.004930364 0.012941738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004719338 0.000008810 -0.003496559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006969113 0.003782323 -0.002612776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271653 0.001057245 -0.005696739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003030061 0.004562616 -0.002575757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006760146 0.004148643 0.006262586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004698343 -0.004139452 -0.002942078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004950155 -0.001804822 0.013490018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001813897 0.010585981 -0.000534599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001759117 -0.006937317 -0.002779558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120362 0.007277864 -0.000898497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001074919 -0.007054587 0.000026946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004434288 -0.003828771 0.003015986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003610101 0.006240259 0.000606162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006209450 0.000482467 0.003795416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002158343 0.007060964 0.002004956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005930381 -0.000111786 0.002952508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001552737 -0.000563898 -0.005467018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006000484 -0.000987841 0.000299481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222577 0.006405337 -0.000771944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006293429 -0.002142457 0.000307564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005180037 0.003867240 0.006698851</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039584403</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007960287</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">-635.891715003210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891723507917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008504707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891723364958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891723592613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891723593591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891723594400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891723594435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891723594446</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">-635.891723594</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.325852723686e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.380507038664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.161178104356e+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=161327083.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127282 IEndB=      127282 NGot=  4160749568 MDV=  4002798026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4002798026 LenY=  4002762241</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=  17766 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="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.777842 -13.980179 -9.952802 -9.946492 -9.929457 -9.920337 -9.909715 -9.906450 -9.904722 -9.899164 -9.897446 -9.897129 -9.886421 -9.882605 -9.882350 -0.958309 -0.824300 -0.770618 -0.722745 -0.699292 -0.684569 -0.655810 -0.621994 -0.615595 -0.592822 -0.541117 -0.531703 -0.524664 -0.508917 -0.455187 -0.442764 -0.430062 -0.416127 -0.401516 -0.394787 -0.383407 -0.380683 -0.375728 -0.364906 -0.358908 -0.348270 -0.341036 -0.339662 -0.333620 -0.329144 -0.317614 -0.311009 -0.301453 -0.298475 -0.295886 -0.290925 -0.277259 -0.255455 -0.216095 -0.174401 -0.170335 -0.032545 -0.014772 0.047120 0.066856 0.085526 0.092754 0.098816 0.104820 0.107463 0.108583 0.118194 0.122040 0.134555 0.142263 0.145883 0.148148 0.159906 0.161175 0.163145 0.164686 0.174808 0.176186 0.180128 0.182488 0.188857 0.194194 0.199954 0.205771 0.214485 0.216939 0.220213 0.240207 0.241949 0.252708 0.264788 0.270414 0.277585 0.281572 0.287492 0.293958 0.302558 0.315125 0.322398 0.326562 0.333469 0.344652 0.349107 0.357285 0.362496 0.364352 0.372943 0.381012 0.387503 0.399255 0.402049 0.413966 0.417872 0.420969 0.426714 0.429555 0.444611 0.449438 0.463339 0.479849 0.489048 0.506005 0.514730 0.524373 0.546733 0.556824 0.586457 0.629794 0.637793 0.655334 0.665827 0.698637 0.736535 0.749126 0.751186 0.776365 0.802321 0.847408 0.865876 0.885017 0.896045 0.918242 0.943986 0.948460 0.960861 0.971252 0.987634 0.994555 1.016337 1.024939 1.042698 1.051273 1.056586 1.076583 1.083187 1.092743 1.103308 1.109438 1.127215 1.128359 1.156698 1.173273 1.197340 1.210767 1.252886 1.273318 1.291205 1.310991 1.352530 1.430781 1.447852 1.534284 1.832738 22.317439 22.490474 22.534023 22.540829 22.588447 22.625547 22.630041 22.635168 22.647040 22.654700 22.680836 22.716170 22.798993 31.512290 41.585504</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.116530 22.048982 15.958835 15.954063 15.961138 15.957842 15.956154 15.953617 15.956780 15.954529 15.955197 15.955321 15.956275 15.956578 15.956958 2.427260 1.725294 1.555903 1.539093 1.527191 1.554067 1.642843 1.461240 1.379995 1.613781 1.425863 1.528929 1.321812 1.547256 1.191437 1.241171 1.341854 1.190688 1.317395 1.173825 1.057031 1.244136 1.262215 0.938771 1.221334 1.284034 1.212907 1.229197 1.180941 1.252766 1.182550 1.433334 1.665263 1.256627 1.349936 1.240214 1.880661 1.500266 1.157023 1.734303 1.703431 1.362885 1.600786 1.920289 1.323623 1.263253 1.194780 1.387885 1.215197 1.116819 1.051312 1.195243 1.159850 1.177935 1.296263 1.251658 1.339376 1.247672 1.270847 1.392970 1.257199 1.141578 1.049588 1.274355 1.283621 1.327657 1.152216 1.192086 1.118824 1.560544 1.433885 1.258436 1.220086 1.226485 1.472772 1.682721 1.597662 1.608895 1.352312 1.384165 1.698760 1.483288 1.301801 1.636121 1.712170 1.092038 1.729033 1.591831 1.645446 1.881705 1.673305 1.983244 2.059101 1.881949 1.740395 2.215173 1.782406 1.824274 2.007750 2.094744 2.214210 2.010840 2.299257 2.315466 2.205252 2.265256 1.736651 1.848414 1.826634 1.757263 2.025273 2.013667 2.309921 3.097705 2.222117 2.169836 2.400978 2.448792 2.382291 2.195450 2.602584 2.255169 2.662531 2.884021 2.821992 3.105782 2.853694 2.873517 3.103047 2.972880 3.049550 3.036999 2.930664 2.784529 2.907126 2.740613 2.726903 2.663393 2.618488 2.615563 2.825895 2.714632 2.639427 2.729754 2.665200 2.754603 2.689016 2.864062 2.699203 2.617101 2.804466 2.682584 2.688336 2.870632 2.939435 2.970487 3.571212 5.332463 57.409066 57.413347 57.413516 57.415052 57.410279 57.396119 57.401945 57.387602 57.386262 57.383261 57.382608 57.394126 57.383453 80.072641 105.840525</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.325852723686D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2229.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 21:07:20 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.242056 -0.255626 -0.061179 -0.584773 -0.455486 0.254838 0.172815 -0.057945 -0.594280 -0.372786 0.478377 -0.387176 -0.720283 -0.719202 -0.825789 0.251049 0.249317 0.230985 0.237767 0.198146 0.252231 0.220861 0.252991 0.251749 0.235434 0.203016 0.222040 0.198805 0.209478 0.240774 0.238587 0.221426 0.222906 0.232987</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.92034 -9.90971 -9.90645 -9.90472 -9.89916 -9.89745 -9.89713 -9.88642 -9.88260 -9.88235 -0.95831 -0.82430 -0.77062 -0.72275 -0.69929 -0.68457 -0.65581 -0.62199 -0.61559 -0.59282 -0.54112 -0.53170 -0.52466 -0.50892 -0.45519 -0.44276 -0.43006 -0.41613 -0.40152 -0.39479 -0.38341 -0.38068 -0.37573 -0.36491 -0.35891 -0.34827 -0.34104 -0.33966 -0.33362 -0.32914 -0.31761 -0.31101 -0.30145 -0.29848 -0.29589 -0.29092 -0.27726 -0.25546 -0.21609 -0.17440 -0.17034</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.03255 -0.01477 0.04712 0.06686 0.08553 0.09275 0.09882 0.10482 0.10746 0.10858 0.11819 0.12204 0.13455 0.14226 0.14588 0.14815 0.15991 0.16118 0.16314 0.16469 0.17481 0.17619 0.18013 0.18249 0.18886 0.19419 0.19995 0.20577 0.21448 0.21694 0.22021 0.24021 0.24195 0.25271 0.26479 0.27041 0.27759 0.28157 0.28749 0.29396 0.30256 0.31512 0.32240 0.32656 0.33347 0.34465 0.34911 0.35729 0.36250 0.36435 0.37294 0.38101 0.38750 0.39926 0.40205 0.41397 0.41787 0.42097 0.42671 0.42956 0.44461 0.44944 0.46334 0.47985 0.48905 0.50600 0.51473 0.52437 0.54673 0.55682 0.58646 0.62979 0.63779 0.65533 0.66583 0.69864 0.73654 0.74913 0.75119 0.77636 0.80232 0.84741 0.86588 0.88502 0.89605 0.91824 0.94399 0.94846 0.96086 0.97125 0.98763 0.99456 1.01634 1.02494 1.04270 1.05127 1.05659 1.07658 1.08319 1.09274 1.10331 1.10944 1.12722 1.12836 1.15670 1.17327 1.19734 1.21077 1.25289 1.27332 1.29121 1.31099 1.35253 1.43078 1.44785 1.53428 1.83274 22.31744 22.49047 22.53402 22.54083 22.58845 22.62555 22.63004 22.63517 22.64704 22.65470 22.68084 22.71617 22.79899 31.51229 41.58550</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="188">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-18.77784 -13.98018 -9.95280 -9.94649 -9.92946 -9.92034 -9.90971 -9.90645 -9.90472 -9.89916 -9.89745 -9.89713 -9.88642 -9.88260 -9.88235 -0.95831 -0.82430 -0.77062 -0.72275 -0.69929 -0.68457 -0.65581 -0.62199 -0.61559 -0.59282 -0.54112 -0.53170 -0.52466 -0.50892 -0.45519 -0.44276 -0.43006 -0.41613 -0.40152 -0.39479 -0.38341 -0.38068 -0.37573 -0.36491 -0.35891 -0.34827 -0.34104 -0.33966 -0.33362 -0.32914 -0.31761 -0.31101 -0.30145 -0.29848 -0.29589 -0.29092 -0.27726 -0.25546 -0.21609 -0.17440 -0.17034 -0.03255 -0.01477 0.04712 0.06686 0.08553 0.09275 0.09882 0.10482 0.10746 0.10858 0.11819 0.12204 0.13455 0.14226 0.14588 0.14815 0.15991 0.16118 0.16314 0.16469 0.17481 0.17619 0.18013 0.18249 0.18886 0.19419 0.19995 0.20577 0.21448 0.21694 0.22021 0.24021 0.24195 0.25271 0.26479 0.27041 0.27759 0.28157 0.28749 0.29396 0.30256 0.31512 0.32240 0.32656 0.33347 0.34465 0.34911 0.35729 0.36250 0.36435 0.37294 0.38101 0.38750 0.39926 0.40205 0.41397 0.41787 0.42097 0.42671 0.42956 0.44461 0.44944 0.46334 0.47985 0.48905 0.50600 0.51473 0.52437 0.54673 0.55682 0.58646 0.62979 0.63779 0.65533 0.66583 0.69864 0.73654 0.74913 0.75119 0.77636 0.80232 0.84741 0.86588 0.88502 0.89605 0.91824 0.94399 0.94846 0.96086 0.97125 0.98763 0.99456 1.01634 1.02494 1.04270 1.05127 1.05659 1.07658 1.08319 1.09274 1.10331 1.10944 1.12722 1.12836 1.15670 1.17327 1.19734 1.21077 1.25289 1.27332 1.29121 1.31099 1.35253 1.43078 1.44785 1.53428 1.83274 22.31744 22.49047 22.53402 22.54083 22.58845 22.62555 22.63004 22.63517 22.64704 22.65470 22.68084 22.71617 22.79899 31.51229 41.58550</array>
                        <matrix cols="188"
                                dataType="xsd:double"
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                           <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="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">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  H  1S|2S|17  H  1S|2S|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="188">1.13240 0.85927 0.94893 0.92153 0.97123 1.14516 1.29060 0.20403 0.36168 0.44930 1.15935 0.83103 0.83092 0.76211 0.89601 0.92317 1.22680 0.08871 0.09789 0.47582 1.17454 0.81388 0.74917 0.56746 0.81995 0.76034 0.93620 -0.01758 0.04618 0.17136 1.17424 0.81416 0.72197 0.67264 0.86324 0.89096 0.93086 0.10855 0.15770 0.22999 1.17432 0.81422 0.73408 0.63123 0.84309 0.88655 0.90848 0.06854 0.17067 0.21687 1.17433 0.81397 0.75123 0.38785 0.90062 0.90079 0.80673 -0.06884 -0.13575 0.22664 1.17443 0.81385 0.77289 0.33372 0.81676 0.90995 0.81893 -0.03898 0.02692 0.18599 1.17441 0.81421 0.73505 0.52878 0.78367 0.91487 0.87053 0.01262 0.15400 0.06933 1.17436 0.81400 0.74629 0.57811 0.90882 0.93155 0.78016 0.12216 0.25186 0.25193 1.17433 0.81413 0.74711 0.53581 0.89782 0.94095 0.79502 0.03521 0.16615 0.25793 1.17440 0.81410 0.75433 0.38130 0.89522 0.90381 0.77866 -0.14938 -0.21455 0.20712 1.17441 0.81409 0.75156 0.55096 0.92368 0.91216 0.76973 0.17898 0.03923 0.25395 1.17428 0.81434 0.72658 0.68115 0.91587 0.91401 0.87139 0.22489 0.22734 0.13526 1.17426 0.81430 0.72577 0.69212 0.90060 0.88804 0.91609 0.19800 0.17633 0.21573 1.17420 0.81433 0.72297 0.73214 0.88907 0.91622 0.92316 0.18173 0.23010 0.23541 0.51652 0.23810 0.51097 0.24650 0.51052 0.26686 0.51416 0.25207 0.51211 0.28466 0.50737 0.24717 0.51805 0.27288 0.51638 0.24241 0.51242 0.24201 0.51266 0.25594 0.50950 0.29081 0.50964 0.27567 0.50987 0.29400 0.51024 0.28100 0.50944 0.25220 0.51625 0.25486 0.51080 0.26773 0.51042 0.26675 0.50787 0.26081</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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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 H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.284137 -0.291801 -0.021506 -0.564311 -0.448051 0.242431 0.185529 -0.057453 -0.559227 -0.364449 0.455007 -0.368748 -0.685114 -0.701241 -0.819320 0.245380 0.242535 0.222625 0.233767 0.203228 0.245460 0.209071 0.241214 0.245575 0.231399 0.199688 0.214686 0.196138 0.208758 0.238363 0.228889 0.221464 0.222830 0.231323</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.91744910e-01 7.64838066e-01 2.69066131e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2888</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4439 1.5198 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6840 -0.4792 -7.2048 -0.4439 1.5198 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.3472 -11.3445 -11.7646 -16.8176 -11.8007 10.5232 -5.6373 -5.0143 -2.6375 4.0168</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6135.1345 -640.4201 -319.7087 -7.3923 -68.8627 23.9896 19.6438 -85.4328 28.7246 -1149.7904 -1200.1208 -168.0222 12.9197 -22.2063 -3.2935</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-635.8917236</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.976E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.304E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.7128553,-0.3562878,-5.3565675,-0.3300097,1.1299309,-0.0009575</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3917449 0.7648381 0.2690661</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.20103896"
                        y3="-1.48490875"
                        z3="-0.15281763">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000023987 0.000016383 -0.000013208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000317 -0.000006746 0.000012613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000020404 -0.000027466 0.000001382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002033 0.000004776 0.000004999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011544 0.000009186 -0.000013026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003798 0.000011371 -0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000021539 -0.000001251 0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002810 0.000004602 -0.000017541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007415 0.000000475 0.000011719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007708 -0.000002689 -0.000005264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007294 -0.000004486 0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004175 0.000006594 -0.000008187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005729 -0.000010391 0.000003951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002583 -0.000004182 -0.000002135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001767 0.000000039 0.000003941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003613 0.000008897 -0.000003985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000151 0.000004860 0.000003910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001971 -0.000000692 0.000004691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001277 -0.000000179 -0.000006819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002153 -0.000004717 0.000001679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003089 -0.000004133 0.000004401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003122 -0.000000195 -0.000001605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000815 0.000003292 0.000007951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000489 0.000000630 -0.000009513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002120 -0.000008193 -0.000006204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000806 -0.000006648 -0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000310 -0.000006810 -0.000000306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000280 0.000000443 0.000004372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001293 0.000001165 0.000001694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000924 0.000004994 0.000002257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000743 0.000001361 -0.000003771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001937 0.000003642 0.000005231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000249 0.000002144 0.000009112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002764 0.000003923 0.000007249</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.10274756"
                        y3="0.3276551"
                        z3="-0.23747014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.77413519"
                        y3="-0.40237006"
                        z3="-0.56622126"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0377503"
                        y3="0.95422775"
                        z3="-0.32818347"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.06328409"
                        y3="-0.60977222"
                        z3="0.23712945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.419164"
                        y3="0.52953418"
                        z3="-0.19113061"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.46793308"
                        y3="-0.87841289"
                        z3="-0.07004611"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.51172865"
                        y3="-0.01277361"
                        z3="0.0980226"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6063958"
                        y3="1.27727233"
                        z3="-0.13075065"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.67618433"
                        y3="-1.56961538"
                        z3="0.1149458"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.85431572"
                        y3="0.61600635"
                        z3="0.05280877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.86417523"
                        y3="-0.79929263"
                        z3="0.17263322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.80595831"
                        y3="-0.06477382"
                        z3="1.62318891"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.44419366"
                        y3="0.98695092"
                        z3="-0.61528797"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.14777559"
                        y3="1.4102008"
                        z3="0.14462774"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.97952276"
                        y3="-0.55624501"
                        z3="-1.64160953"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.21128504"
                        y3="1.65650158"
                        z3="-1.1613528"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.39301608"
                        y3="1.44013756"
                        z3="0.60397497"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.42219334"
                        y3="-1.64098257"
                        z3="0.06130609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8220431"
                        y3="-0.52900337"
                        z3="1.32388123"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8893032"
                        y3="1.30311615"
                        z3="0.01748242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.69572878"
                        y3="-1.02217391"
                        z3="-0.32357764"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.58048032"
                        y3="2.37007383"
                        z3="-0.22440408"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.69465504"
                        y3="-2.65974244"
                        z3="0.20135641"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.13277554"
                        y3="-0.77362077"
                        z3="2.13899109"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.66969251"
                        y3="0.93497777"
                        z3="2.07997089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.84667795"
                        y3="-0.38728323"
                        z3="1.81416217"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2811368"
                        y3="2.01539449"
                        z3="-0.23597133"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.50492619"
                        y3="0.73099395"
                        z3="-0.44241147"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.24952291"
                        y3="0.9855997"
                        z3="-1.70150572"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.82295302"
                        y3="-1.31459771"
                        z3="0.30894719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.08710776"
                        y3="2.35249607"
                        z3="-0.42882622"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.00559192"
                        y3="0.83313841"
                        z3="-0.24441813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.38355121"
                        y3="1.67969144"
                        z3="1.19315577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO/c1-9(2)14-8-12-7-11-6-10(3)4-5-13(11)15-12/h4-6,9,12,14H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,9,4,5,8,11,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3/rA:34ONCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s9;s10s11;s8;s8;s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s13;s13;s13;s14;s14;s14;s12;s15;s15;s15;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036767</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H19NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.20104"
                        y3="-1.48491"
                        z3="-0.15282"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.10275"
                        y3="0.32766"
                        z3="-0.23747"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.77414"
                        y3="-0.40237"
                        z3="-0.56622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.03775"
                        y3="0.95423"
                        z3="-0.32818"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.06328"
                        y3="-0.60977"
                        z3="0.23713"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41916"
                        y3="0.52953"
                        z3="-0.19113"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.46793"
                        y3="-0.87841"
                        z3="-0.07005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.51173"
                        y3="-0.01277"
                        z3="0.09802"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6064"
                        y3="1.27727"
                        z3="-0.13075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.67618"
                        y3="-1.56962"
                        z3="0.11495"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.85432"
                        y3="0.61601"
                        z3="0.05281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.86418"
                        y3="-0.79929"
                        z3="0.17263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.80596"
                        y3="-0.06477"
                        z3="1.62319"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.44419"
                        y3="0.98695"
                        z3="-0.61529"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.14778"
                        y3="1.4102"
                        z3="0.14463"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.97952"
                        y3="-0.55625"
                        z3="-1.64161"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.21129"
                        y3="1.6565"
                        z3="-1.16135"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.39302"
                        y3="1.44014"
                        z3="0.60398"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.42219"
                        y3="-1.64098"
                        z3="0.06131"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.82204"
                        y3="-0.5290"
                        z3="1.32388"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8893"
                        y3="1.30312"
                        z3="0.01748"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.69573"
                        y3="-1.02217"
                        z3="-0.32358"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.58048"
                        y3="2.37007"
                        z3="-0.2244"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.69466"
                        y3="-2.65974"
                        z3="0.20136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.13278"
                        y3="-0.77362"
                        z3="2.13899"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.66969"
                        y3="0.93498"
                        z3="2.07997"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.84668"
                        y3="-0.38728"
                        z3="1.81416"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.28114"
                        y3="2.01539"
                        z3="-0.23597"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.50493"
                        y3="0.73099"
                        z3="-0.44241"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.24952"
                        y3="0.9856"
                        z3="-1.70151"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.82295"
                        y3="-1.3146"
                        z3="0.30895"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.08711"
                        y3="2.3525"
                        z3="-0.42883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.00559"
                        y3="0.83314"
                        z3="-0.24442"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.38355"
                        y3="1.67969"
                        z3="1.19316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H19NO/c1-9(2)14-8-12-7-11-6-10(3)4-5-13(11)15-12/h4-6,9,12,14H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,9,4,5,8,11,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3/rA:34ONCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s9;s10s11;s8;s8;s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s13;s13;s13;s14;s14;s14;s12;s15;s15;s15;/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-15556.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=000036767-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000036767</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000303 0.000051 0.170052 0.029550</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.375139e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">950.8519288408</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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="-0.201039"
                                 y3="-1.484909"
                                 z3="-0.152818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.102748"
                                 y3="0.327655"
                                 z3="-0.23747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.774135"
                                 y3="-0.40237"
                                 z3="-0.566221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.03775"
                                 y3="0.954228"
                                 z3="-0.328183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.063284"
                                 y3="-0.609772"
                                 z3="0.237129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.419164"
                                 y3="0.529534"
                                 z3="-0.191131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.467933"
                                 y3="-0.878413"
                                 z3="-0.070046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.511729"
                                 y3="-0.012774"
                                 z3="0.098023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.606396"
                                 y3="1.277272"
                                 z3="-0.130751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.676184"
                                 y3="-1.569615"
                                 z3="0.114946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.854316"
                                 y3="0.616006"
                                 z3="0.052809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.864175"
                                 y3="-0.799293"
                                 z3="0.172633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.805958"
                                 y3="-0.064774"
                                 z3="1.623189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.444194"
                                 y3="0.986951"
                                 z3="-0.615288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.147776"
                                 y3="1.410201"
                                 z3="0.144628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.979523"
                                 y3="-0.556245"
                                 z3="-1.64161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.211285"
                                 y3="1.656502"
                                 z3="-1.161353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.393016"
                                 y3="1.440138"
                                 z3="0.603975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.422193"
                                 y3="-1.640983"
                                 z3="0.061306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.822043"
                                 y3="-0.529003"
                                 z3="1.323881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.889303"
                                 y3="1.303116"
                                 z3="0.017482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.695729"
                                 y3="-1.022174"
                                 z3="-0.323578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.58048"
                                 y3="2.370074"
                                 z3="-0.224404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.694655"
                                 y3="-2.659742"
                                 z3="0.201356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.132776"
                                 y3="-0.773621"
                                 z3="2.138991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.669693"
                                 y3="0.934978"
                                 z3="2.079971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.846678"
                                 y3="-0.387283"
                                 z3="1.814162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.281137"
                                 y3="2.015394"
                                 z3="-0.235971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.504926"
                                 y3="0.730994"
                                 z3="-0.442411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.249523"
                                 y3="0.9856"
                                 z3="-1.701506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.822953"
                                 y3="-1.314598"
                                 z3="0.308947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.087108"
                                 y3="2.352496"
                                 z3="-0.428826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.005592"
                                 y3="0.833138"
                                 z3="-0.244418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.383551"
                                 y3="1.679691"
                                 z3="1.193156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO/c1-9(2)14-8-12-7-11-6-10(3)4-5-13(11)15-12/h4-6,9,12,14H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,9,4,5,8,11,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3/rA:34ONCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s9;s10s11;s8;s8;s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s13;s13;s13;s14;s14;s14;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.769292 0.000000 1.514515 2.462408 0.000000 2.457064 3.129702 1.561820 0.000000 2.458675 1.478005 1.533066 2.620775 0.000000 2.354416 4.526653 2.412405 1.523728 3.689020 0.000000 1.407021 4.730090 2.345139 2.385852 3.554718 1.413985 0.000000 4.943712 1.487842 3.816099 4.597090 2.524013 5.962650 6.044331 0.000000 3.662769 5.788565 3.799845 2.671113 5.049969 1.404378 2.438598 7.237697 0.000000 2.491027 6.092609 3.705557 3.732504 4.837229 2.465808 1.404227 7.354599 2.858322 0.000000 4.219308 6.969085 4.779419 3.925268 6.046031 2.448867 2.818369 8.389763 1.424174 2.483706 0.000000 3.740929 7.069386 4.713531 4.307049 5.930839 2.806454 2.409798 8.413082 2.446665 1.417056 1.420397 0.000000 5.499182 2.552837 4.600335 5.251859 3.120969 6.511306 6.549104 1.554158 7.734364 7.779575 8.827791 8.821272 0.000000 6.180018 2.461663 4.872584 5.414161 3.834930 6.891649 7.180137 1.541997 8.070382 8.544578 9.329858 9.510900 2.554261 0.000000 5.739368 8.330009 6.233759 5.226963 7.489208 3.845888 4.338788 9.763865 2.559710 3.871557 1.520597 2.555441 10.170473 10.627626 0.000000 2.114863 2.694619 1.105587 2.212138 2.169577 3.006078 2.926371 3.974690 4.301546 4.180503 5.254639 5.178027 5.053915 4.834054 6.678424 0.000000 3.324999 3.313601 2.215838 1.103393 3.243709 2.206751 3.230560 4.781875 3.024117 4.513784 4.368745 4.941642 5.641585 5.303755 5.521393 2.391043 0.000000 3.079210 3.047671 2.215727 1.109613 2.669551 2.178392 3.048461 4.396673 3.092381 4.326402 4.361514 4.829574 4.772590 5.215974 5.559881 3.061403 1.787798 0.000000 2.636580 2.104271 2.155005 3.545757 1.105950 4.419377 3.966339 2.649259 5.817199 5.099159 6.669980 6.343442 3.256724 4.061565 8.162175 2.481507 4.154084 3.728989 0.000000 2.680906 2.193601 2.164863 2.848331 1.116132 3.731110 3.590134 3.000605 4.998965 4.772677 5.928551 5.807883 3.034607 4.379323 7.330043 3.082972 3.680674 2.537302 1.786274 0.000000 4.165609 1.030574 2.779088 2.893538 2.095159 4.382332 4.873627 2.090531 5.497758 6.263923 6.778626 7.074861 2.850085 2.651005 8.038798 3.139597 2.947255 2.567917 2.981247 2.490458 0.000000 4.921546 2.089747 3.977679 5.059936 2.722909 6.310092 6.170549 1.109275 7.658046 7.405207 8.713700 8.577171 2.172249 2.163765 10.150382 3.970452 5.290313 5.043478 2.387473 3.348942 2.964198 0.000000 4.530757 6.039100 4.365401 2.978342 5.536880 2.176545 3.437187 7.488748 1.097114 3.955435 2.185466 3.442441 7.993845 8.152375 2.765601 4.821352 3.030018 3.223767 6.418485 5.494001 5.578121 8.028723 0.000000 2.779171 6.536589 4.209205 4.561494 5.180892 3.457225 2.179825 7.677831 3.951982 1.093702 3.478132 2.197697 8.063167 8.955788 4.752416 4.617446 5.378794 5.148284 5.219159 5.118659 6.849718 7.587817 5.049095 0.000000 4.953814 2.814486 4.328564 5.083468 2.815444 6.160497 6.021525 2.210892 7.400968 7.147888 8.371192 8.235196 1.105301 3.522142 9.740391 4.927799 5.672377 4.608992 2.827576 2.462464 3.218674 2.538295 7.780505 7.343412 0.000000 5.879220 2.862637 4.895529 5.220582 3.546222 6.511257 6.751401 2.202568 7.612222 8.006011 8.767546 8.914737 1.107575 2.804813 10.017689 5.448969 5.559153 4.552331 3.970118 3.289988 2.749395 3.099705 7.741747 8.407427 1.791947 0.000000 6.453578 3.499926 5.603315 6.335056 4.104949 7.593037 7.569345 2.206236 8.832208 8.770657 9.910511 9.857233 1.106156 2.820060 11.264826 5.971608 6.692414 5.877623 4.046154 4.056864 3.851178 2.509522 9.098119 8.984408 1.786682 1.790062 0.000000 6.504867 2.755693 5.125204 5.350484 4.179701 6.863223 7.345175 2.194768 7.922693 8.734666 9.246523 9.577377 2.830083 1.108226 10.453389 5.205097 5.166095 4.993011 4.650917 4.568635 2.508475 3.094705 7.869622 9.255345 3.838982 2.627689 3.208697 0.000000 7.068526 3.432127 5.843099 6.472036 4.689095 7.930632 8.142194 2.195016 9.133003 9.481362 10.371710 10.499443 2.790420 1.104786 11.687232 5.798719 6.401825 6.241254 4.748549 5.161083 3.689384 2.522085 9.234647 9.825671 3.815049 3.126036 2.603067 1.786046 0.000000 6.181462 2.680473 4.821248 5.389766 4.056555 6.852782 7.159638 2.186183 8.016720 8.523230 9.278691 9.474056 3.514773 1.103525 10.568459 4.540239 5.111332 5.395137 4.242669 4.816078 2.937069 2.497305 8.087493 8.945354 4.369371 3.826008 3.821168 1.791443 1.796157 0.000000 4.648045 8.112478 5.738072 5.401846 6.922586 3.903419 3.404417 9.427382 3.438641 2.170550 2.175108 1.096985 9.798225 10.562464 2.749007 6.168347 6.027667 5.906094 7.256721 6.767808 8.149618 9.544156 4.346258 2.520048 9.156790 9.915011 10.815110 10.652625 11.535590 10.525569 0.000000 6.218965 8.438622 6.477834 5.313140 7.768310 4.102865 4.864763 9.899987 2.720090 4.635860 2.183379 3.433816 10.388778 10.621102 1.104740 6.836346 5.393883 5.650737 8.519255 7.688393 8.057513 10.349076 2.515011 5.589588 10.068394 10.173425 11.492826 10.375516 11.704901 10.504002 3.749889 0.000000 6.250965 9.122358 6.898894 6.045135 8.211007 4.596775 4.852851 10.556840 3.429972 4.121568 2.182539 2.724781 11.008352 11.456823 1.104630 7.257711 6.337843 6.483086 8.788760 8.098571 8.911152 10.861249 3.754193 4.833346 10.537970 10.925881 12.091463 11.348482 12.512502 11.350064 2.513487 1.784956 0.000000 6.219708 8.711599 6.734054 5.677259 7.849266 4.353789 4.844754 10.098531 3.102783 4.364672 2.184119 3.081450 10.346699 10.999565 1.107983 7.316011 6.070127 5.811475 8.557897 7.537639 8.364456 10.544783 3.216102 5.200433 9.872883 10.119721 11.435737 10.765253 12.037898 11.041879 3.172044 1.780834 1.780507 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H19NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.35953"
                                 y3="1.508462"
                                 z3="-0.376465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.931648"
                                 y3="-0.327075"
                                 z3="-0.295756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.60033"
                                 y3="0.373486"
                                 z3="-0.666732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.137975"
                                 y3="-0.934743"
                                 z3="-0.239268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.908081"
                                 y3="0.67247"
                                 z3="0.075352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.589158"
                                 y3="-0.483844"
                                 z3="-0.12745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.627563"
                                 y3="0.928286"
                                 z3="-0.188852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.349553"
                                 y3="0.042254"
                                 z3="-0.037266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.778815"
                                 y3="-1.207626"
                                 z3="0.054576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.827634"
                                 y3="1.647591"
                                 z3="-0.06934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.018739"
                                 y3="-0.517862"
                                 z3="0.177392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.018232"
                                 y3="0.901072"
                                 z3="0.112959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.677797"
                                 y3="0.288821"
                                 z3="1.461689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.260518"
                                 y3="-1.049079"
                                 z3="-0.634667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.314152"
                                 y3="-1.282761"
                                 z3="0.398866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.782664"
                                 y3="0.385148"
                                 z3="-1.757118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.013221"
                                 y3="-1.740377"
                                 z3="-0.977895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.235215"
                                 y3="-1.298814"
                                 z3="0.740233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.268615"
                                 y3="1.669238"
                                 z3="-0.240233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.690553"
                                 y3="0.735064"
                                 z3="1.16829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.718597"
                                 y3="-1.259523"
                                 z3="0.087953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.529656"
                                 y3="0.987025"
                                 z3="-0.589952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.760933"
                                 y3="-2.303533"
                                 z3="0.102815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.838247"
                                 y3="2.739846"
                                 z3="-0.124571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.020085"
                                 y3="1.064021"
                                 z3="1.895475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.546248"
                                 y3="-0.642224"
                                 z3="2.046986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.724236"
                                 y3="0.624719"
                                 z3="1.587068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.10031"
                                 y3="-2.018379"
                                 z3="-0.121876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.326199"
                                 y3="-0.781679"
                                 z3="-0.519028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.041826"
                                 y3="-1.186745"
                                 z3="-1.707509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.970932"
                                 y3="1.437601"
                                 z3="0.201704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.271344"
                                 y3="-2.291832"
                                 z3="-0.048786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.177226"
                                 y3="-0.753841"
                                 z3="-0.04335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.52809"
                                 y3="-1.412286"
                                 z3="1.478254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NO/c1-9(2)14-8-12-7-11-6-10(3)4-5-13(11)15-12/h4-6,9,12,14H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,9,4,5,8,11,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3/rA:34ONCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s9;s10s11;s8;s8;s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s13;s13;s13;s14;s14;s14;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8530620 0.2131548 0.2011240</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= 8256 NPrTT= 41413 LenC2= 7262 LenP2D= 23685.</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= 188 RedAO= T EigKep= 6.17D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 184 184 184 184 184 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">-635.597689545111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.697258831927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099569286816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.873991155417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176732323489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.877020310231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003029154814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.890956372597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013936062367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891674360906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000717988309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891692715517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018354611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891699829234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007113717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891711232550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011403315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891711388395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891711480090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891711591382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891711600008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891711600202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891711600247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-635.891711600251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-635.891711600</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">6.325853787989e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.380507202225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.161178182985e+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=161327399.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127598 IEndB=      127598 NGot=  4160749568 MDV=  4002797710</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4002797710 LenY=  4002761925</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=  17766 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= 4160749036 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=161209772.</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= 17766 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= 7.39D-15 1.00D-09 XBig12= 2.89D+02 8.75D+00.</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= 7.39D-15 1.00D-09 XBig12= 9.89D+01 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 2.71D-01 4.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 7.88D-05 6.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 4.69D-09 9.25D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 5.85D-13 7.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 3.27D-16 1.31D-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 464 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 151.20 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">214.249 -1.024 141.376 8.346 -0.953 97.986</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">317.832 -4.690 281.633 20.383 -7.036 156.437</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">PT1225.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 21:10:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.77783 -13.98018 -9.95280 -9.94649 -9.92946 -9.92033 -9.90971 -9.90645 -9.90472 -9.89916 -9.89745 -9.89713 -9.88642 -9.88261 -9.88236 -0.95830 -0.82430 -0.77062 -0.72274 -0.69929 -0.68457 -0.65581 -0.62199 -0.61560 -0.59282 -0.54112 -0.53170 -0.52466 -0.50892 -0.45519 -0.44276 -0.43005 -0.41613 -0.40152 -0.39479 -0.38341 -0.38068 -0.37573 -0.36491 -0.35891 -0.34827 -0.34104 -0.33966 -0.33362 -0.32914 -0.31761 -0.31101 -0.30145 -0.29848 -0.29589 -0.29093 -0.27726 -0.25545 -0.21609 -0.17440 -0.17033</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.03255 -0.01477 0.04713 0.06686 0.08553 0.09276 0.09882 0.10482 0.10746 0.10859 0.11820 0.12204 0.13456 0.14226 0.14588 0.14815 0.15991 0.16117 0.16315 0.16469 0.17481 0.17619 0.18013 0.18249 0.18886 0.19420 0.19996 0.20576 0.21448 0.21695 0.22021 0.24020 0.24196 0.25271 0.26478 0.27040 0.27759 0.28158 0.28750 0.29396 0.30258 0.31514 0.32240 0.32657 0.33347 0.34464 0.34912 0.35728 0.36250 0.36434 0.37294 0.38102 0.38751 0.39928 0.40206 0.41400 0.41787 0.42098 0.42671 0.42957 0.44463 0.44942 0.46333 0.47985 0.48905 0.50601 0.51473 0.52437 0.54675 0.55684 0.58644 0.62982 0.63780 0.65536 0.66583 0.69865 0.73654 0.74914 0.75119 0.77637 0.80235 0.84741 0.86589 0.88503 0.89604 0.91824 0.94399 0.94845 0.96086 0.97126 0.98763 0.99456 1.01635 1.02494 1.04271 1.05128 1.05659 1.07658 1.08318 1.09276 1.10331 1.10944 1.12723 1.12837 1.15671 1.17327 1.19735 1.21077 1.25288 1.27331 1.29120 1.31098 1.35252 1.43079 1.44785 1.53429 1.83274 22.31744 22.49048 22.53402 22.54083 22.58845 22.62555 22.63004 22.63517 22.64704 22.65470 22.68084 22.71617 22.79899 31.51229 41.58551</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 H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.284143 -0.291817 -0.021565 -0.564349 -0.447719 0.242615 0.185482 -0.057694 -0.559281 -0.364429 0.454922 -0.368744 -0.685093 -0.701247 -0.819279 0.245415 0.242509 0.222579 0.233690 0.203131 0.245456 0.209128 0.241234 0.245576 0.231399 0.199710 0.214703 0.196158 0.208773 0.238376 0.228894 0.221464 0.222822 0.231323</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.284143 -0.046361 0.223850 -0.099261 -0.010897 0.242615 0.185482 0.151434 -0.318047 -0.118854 0.454922 -0.139850 -0.039280 -0.057940 -0.143670</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.93628976e-01 -7.26791502e-01 3.57688069e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.14249176e+02 -1.02360151e+00 1.41376479e+02 8.34636666e+00 -9.52574666e-01 9.79864171e+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">-24.2250 -13.4335 -8.0113 -4.2635 -0.0008 -0.0003 0.0003 22.3631 33.8328</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.307099</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.247796</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-635.600517</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-635.585557</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-635.584613</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-635.643916</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">192.115</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">57.792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">124.814</scalar>
                     </list>
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                        <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">41.860</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">32.670</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">190.337</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">51.830</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">50.284</scalar>
                     </list>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.880</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.441</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.242</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.046</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.809</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.439</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.261</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.533</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.746</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.781</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.897</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.794</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.062552</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.564712</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.488444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.940195</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000036767</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2891</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9048 -0.9420 -0.7688</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NO/c1-9(2)14-8-12-7-11-6-10(3)4-5-13(11)15-12/h4-6,9,12,14H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,10,9,4,5,8,11,6,3,7,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,13.3/rA:34ONCCCC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s9;s10s11;s8;s8;s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s13;s13;s13;s14;s14;s14;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
