<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110642</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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="-0.2492"
                        y3="1.3882"
                        z3="-1.3535"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.4314"
                        y3="-0.0853"
                        z3="0.1352"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.6624"
                        y3="-0.5557"
                        z3="-0.3115"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6076"
                        y3="-0.5628"
                        z3="-0.9655"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1261"
                        y3="-1.9910"
                        z3="-0.7594"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.7124"
                        y3="-0.7862"
                        z3="0.2187"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7803"
                        y3="1.3285"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.5289"
                        y3="0.1060"
                        z3="1.1417"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.9186"
                        y3="1.4965"
                        z3="0.9948"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1179"
                        y3="-1.8384"
                        z3="0.0927"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.3201"
                        y3="0.2395"
                        z3="-0.9389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0016"
                        y3="-0.1695"
                        z3="-0.0075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4560"
                        y3="1.1113"
                        z3="-0.3356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8682"
                        y3="-1.0687"
                        z3="0.6208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7653"
                        y3="1.4895"
                        z3="-0.0381"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.1774"
                        y3="-0.6905"
                        z3="0.9183"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6259"
                        y3="0.5886"
                        z3="0.5888"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.0964"
                        y3="-0.4530"
                        z3="-1.9407"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8424"
                        y3="-2.4085"
                        z3="-1.7353"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8504"
                        y3="-2.6833"
                        z3="-0.3236"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.6254"
                        y3="-1.7920"
                        z3="0.6401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2037"
                        y3="-0.8557"
                        z3="-0.7603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.1336"
                        y3="1.5709"
                        z3="-1.0113"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9646"
                        y3="2.0067"
                        z3="0.2666"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4435"
                        y3="-0.2275"
                        z3="2.1827"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.5900"
                        y3="0.0984"
                        z3="0.8725"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6547"
                        y3="2.2266"
                        z3="0.6430"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.5421"
                        y3="1.8397"
                        z3="1.9657"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.1231"
                        y3="-1.7987"
                        z3="1.1605"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.8052"
                        y3="-2.6633"
                        z3="-0.1138"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8444"
                        y3="1.8598"
                        z3="-0.8207"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.5643"
                        y3="-2.0699"
                        z3="0.9080"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1156"
                        y3="2.4853"
                        z3="-0.2939"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8474"
                        y3="-1.3904"
                        z3="1.4091"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.6451"
                        y3="0.8832"
                        z3="0.8211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</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/C14H18N2O/c17-14-13(15-9-4-5-10-15)8-11-16(14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,8,9,13,14,5,6,7,10,12,4,11,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,17.1/rA:35O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7s8;s3s5;s1s3s4;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4829.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=000110642.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000110642</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 4 6 7 10 11 12 5 11 18 10 19 20 8 21 22 9 23 24 9 25 26 27 28 29 30 13 14 15 31 16 32 17 33 17 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2233 1.4554 1.4626 1.4626 1.4509 1.4111 1.4265 1.5212 1.5173 1.0964 1.5156 1.0987 1.0926 1.5214 1.094 1.0976 1.5216 1.0975 1.094 1.5256 1.0964 1.0947 1.0948 1.0964 1.0954 1.0934 1.3981 1.398 1.3949 1.0815 1.3948 1.085 1.3947 1.0862 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 6 10 10 11 2 2 2 5 5 11 4 4 4 10 10 19 2 2 2 8 8 21 2 2 2 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 5 5 29 1 1 3 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 7 7 11 12 12 5 11 18 11 18 18 10 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 3 4 4 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">112.4391 112.4453 105.0473 111.1467 122.159 126.5705 112.6267 107.0719 112.7986 103.0314 110.8338 109.9357 103.9723 108.5509 116.0458 109.0084 112.5613 106.5395 102.9236 113.1369 111.8064 110.3746 109.7579 108.7216 102.9612 112.0843 113.4925 109.7083 109.2277 109.1601 105.1526 110.8442 111.5266 109.7237 111.7396 107.8695 105.167 111.4892 110.9234 111.702 109.7179 107.8588 103.9115 108.7896 112.2385 111.7858 109.5007 110.4723 129.7543 122.669 107.4957 120.2071 120.2376 119.5553 120.2255 123.7459 116.0286 120.2184 122.607 117.1705 119.9932 120.0698 119.937 120.0022 120.0438 119.9538 120.0053 119.9988 119.9959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 11 11 11 12 12 12 10 10 12 12 10 10 11 11 2 2 2 11 11 11 18 18 18 2 2 5 5 18 18 4 4 4 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 14 14 3 3 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 11 18 5 11 18 8 21 22 8 21 22 9 23 24 9 23 24 5 29 30 5 29 30 1 4 1 4 13 14 13 14 10 19 20 10 19 20 10 19 20 1 3 1 3 1 3 3 29 30 3 29 30 3 29 30 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-67.4424 -179.9961 58.9398 174.2307 61.6769 -59.3871 -164.8684 76.021 -47.1341 -42.2688 -161.3795 75.4655 164.7324 46.9037 -77.3297 42.1368 -75.6919 160.0747 19.8584 -99.3604 138.0756 -163.9395 76.8417 -45.7222 176.4144 -0.3199 0.4181 -176.3162 -175.5958 4.3799 -0.0074 179.9683 -84.4564 159.5973 39.7145 30.5631 -85.3832 154.734 148.114 32.1677 -87.7151 -77.263 99.7548 163.7785 -19.2036 45.5964 -137.3857 -31.0463 86.1053 -151.135 84.578 -158.2704 -35.5106 -157.4414 -40.2898 82.4699 25.222 -93.283 146.5087 146.2373 27.7323 -92.4759 -93.9471 147.5479 27.3397 -24.884 -146.1134 93.6634 94.6046 -26.6248 -146.848 -145.7806 92.99 -27.2332 -0.2085 120.8816 -119.5629 119.0473 -119.8626 -0.3071 -121.3559 -0.2657 119.2898 179.9779 0.0361 0.0021 -179.9397 -179.9764 -0.732 -0.0006 179.2439 -0.0011 -179.9839 179.9451 -0.0378 -0.0018 179.8217 -179.2864 0.537 -0.0014 -179.957 179.9815 0.0259 0.0028 179.9584 -179.8208 0.1348</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8715 LenP2D= 28750.</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= 206 RedAO= T EigKep= 7.80D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 28 out of a maximum of 210</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="99">0.00015 0.00235 0.00438 0.00467 0.00786 0.00864 0.01221 0.01880 0.01980 0.02040 0.02104 0.02141 0.02152 0.02156 0.02157 0.02158 0.02188 0.02269 0.02533 0.03354 0.03642 0.04133 0.04573 0.04919 0.05083 0.05195 0.05307 0.05508 0.05844 0.05891 0.06037 0.06304 0.06490 0.06936 0.07093 0.07129 0.07424 0.07775 0.08234 0.08376 0.08697 0.09565 0.09833 0.10575 0.11220 0.13901 0.14862 0.15890 0.15993 0.16000 0.16008 0.16426 0.19431 0.20698 0.21574 0.21999 0.22015 0.22273 0.23280 0.24282 0.24808 0.27990 0.28221 0.28342 0.29273 0.30192 0.32114 0.33485 0.33729 0.33890 0.33970 0.34062 0.34120 0.34206 0.34333 0.34389 0.34400 0.34431 0.34509 0.34587 0.34985 0.35205 0.35266 0.35331 0.35423 0.35565 0.36029 0.37320 0.39034 0.39330 0.40882 0.41995 0.44307 0.45526 0.45787 0.46795 0.47824 0.57407 0.77318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16037836D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00102069 0.00000075</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000399 0.00000395</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">2.38772 2.80661 2.82353 2.82553 2.81200 2.65303 2.69702 2.91980 2.92785 2.11130 2.92025 2.08822 2.08010 2.93877 2.08576 2.11721 2.91814 2.11312 2.08036 2.95625 2.08489 2.08638 2.08570 2.08534 2.09087 2.08582 2.69215 2.68998 2.66416 2.06204 2.66556 2.06732 2.67232 2.07101 2.66954 2.07092 2.06963 1.98001 2.00997 1.82129 1.94717 2.11955 2.21375 1.94969 1.91711 1.94501 1.78536 1.96359 1.89566 1.81108 1.91225 1.97675 1.91794 1.95308 1.89158 1.82493 1.94152 1.93281 1.96297 1.92207 1.88017 1.79371 1.94114 1.93778 1.93458 1.98123 1.87618 1.83011 1.94112 1.93004 1.93266 1.95499 1.87603 1.82346 1.94852 1.91611 1.96768 1.92375 1.88416 1.80343 1.92280 1.92397 1.94756 1.96031 1.90411 2.21181 2.18672 1.88458 2.12187 2.08405 2.07726 2.09088 2.08248 2.10979 2.10158 2.10547 2.07601 2.11525 2.07445 2.09348 2.10495 2.08125 2.09698 2.07642 2.10423 2.10252 -1.22354 3.09114 0.98948 2.96263 0.99412 -1.10753 -2.87304 1.28708 -0.80327 -0.67198 -2.79504 1.39779 2.95522 0.88446 -1.20392 0.77307 -1.29768 2.89712 0.31803 -1.76464 2.41619 -2.89756 1.30295 -0.79941 -3.11449 0.04059 0.10600 -3.02210 3.00836 -0.13021 -0.21925 2.92536 -1.49088 2.74485 0.63072 0.55868 -1.48878 2.68028 2.58941 0.54195 -1.57217 -1.43618 1.69217 2.77429 -0.38054 0.69511 -2.45973 -0.54142 1.52411 -2.61456 1.50207 -2.71559 -0.57107 -2.67877 -0.61324 1.53128 0.30284 -1.78682 2.41330 2.41171 0.32206 -1.76101 -1.77421 2.41932 0.33626 -0.56311 -2.69479 1.49956 1.51224 -0.61944 -2.70828 -2.65735 1.49415 -0.59469 0.15950 2.27856 -1.89795 2.25480 -1.90932 0.19735 -1.93442 0.18465 2.29132 -3.13358 0.01663 0.00500 -3.12798 3.13236 -0.02620 -0.00629 3.11834 0.00049 3.14048 3.13333 -0.00986 0.00208 3.13931 -3.12284 0.01440 -0.00473 3.13964 3.13848 -0.00033 0.00343 -3.14094 -3.13376 0.00506</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="213">2.38766 2.80660 2.82360 2.82549 2.81199 2.65304 2.69706 2.91981 2.92786 2.11128 2.92026 2.08823 2.08010 2.93891 2.08578 2.11718 2.91799 2.11313 2.08036 2.95625 2.08488 2.08638 2.08570 2.08535 2.09087 2.08583 2.69214 2.68995 2.66417 2.06204 2.66558 2.06733 2.67234 2.07101 2.66954 2.07092 2.06964 1.98004 2.01008 1.82146 1.94718 2.11954 2.21375 1.94960 1.91701 1.94510 1.78529 1.96362 1.89580 1.81101 1.91225 1.97678 1.91795 1.95314 1.89157 1.82511 1.94138 1.93286 1.96284 1.92212 1.88015 1.79353 1.94120 1.93784 1.93455 1.98130 1.87620 1.83013 1.94131 1.92990 1.93280 1.95478 1.87605 1.82331 1.94873 1.91593 1.96779 1.92364 1.88426 1.80337 1.92284 1.92391 1.94755 1.96034 1.90415 2.21183 2.18676 1.88451 2.12183 2.08405 2.07729 2.09087 2.08249 2.10979 2.10157 2.10547 2.07603 2.11523 2.07447 2.09348 2.10494 2.08127 2.09697 2.07644 2.10422 2.10252 -1.22309 3.09179 0.98997 2.96275 0.99444 -1.10738 -2.87204 1.28819 -0.80208 -0.67069 -2.79365 1.39926 2.95567 0.88502 -1.20347 0.77329 -1.29736 2.89733 0.31804 -1.76462 2.41618 -2.89755 1.30298 -0.79941 -3.11420 0.04083 0.10628 -3.02187 3.00793 -0.13063 -0.21968 2.92495 -1.49029 2.74547 0.63135 0.55907 -1.48836 2.68070 2.58994 0.54251 -1.57161 -1.43680 1.69159 2.77386 -0.38093 0.69462 -2.46018 -0.54167 1.52387 -2.61472 1.50178 -2.71587 -0.57128 -2.67904 -0.61349 1.53110 0.30061 -1.78933 2.41075 2.40937 0.31943 -1.76368 -1.77663 2.41662 0.33351 -0.56468 -2.69653 1.49768 1.51062 -0.62122 -2.71020 -2.65892 1.49242 -0.59656 0.16181 2.28110 -1.89528 2.25742 -1.90647 0.20033 -1.93182 0.18747 2.29427 -3.13361 0.01659 0.00496 -3.12802 3.13239 -0.02617 -0.00625 3.11837 0.00051 3.14051 3.13335 -0.00983 0.00207 3.13932 -3.12284 0.01441 -0.00471 3.13961 3.13848 -0.00037 0.00341 -3.14091 -3.13380 0.00506</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">0.000051 0.000005 0.005250 0.001021</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.935633e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 4 6 7 10 11 12 5 11 18 10 19 20 8 21 22 9 23 24 9 25 26 27 28 29 30 13 14 15 31 16 32 17 33 17 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2635 1.4852 1.4941 1.4952 1.488 1.4039 1.4272 1.5451 1.5494 1.1173 1.5453 1.105 1.1007 1.5551 1.1037 1.1204 1.5442 1.1182 1.1009 1.5644 1.1033 1.1041 1.1037 1.1035 1.1064 1.1038 1.4246 1.4235 1.4098 1.0912 1.4106 1.094 1.4141 1.0959 1.4127 1.0959 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 6 10 10 11 2 2 2 5 5 11 4 4 4 10 10 19 2 2 2 8 8 21 2 2 2 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 3 5 5 29 1 1 3 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 7 7 11 12 12 5 11 18 11 18 18 10 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 3 4 4 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">113.4464 115.1627 104.3525 111.5646 121.4414 126.8384 111.7091 109.8425 111.4411 102.2934 112.5054 108.6134 103.7674 109.5641 113.2596 109.8901 111.9034 108.3797 104.5605 111.2406 110.7417 112.4699 110.1268 107.7261 102.7718 111.2193 111.0268 110.8435 113.5164 107.4975 104.8575 111.2182 110.5834 110.7331 112.0129 107.4887 104.4766 111.6422 109.7852 112.7395 110.2225 107.9545 103.3287 110.1686 110.2353 111.5868 112.3172 109.0977 126.7272 125.2897 107.9782 121.574 119.4075 119.0183 119.7984 119.3174 120.8823 120.4119 120.6348 118.9463 121.1951 118.8571 119.9477 120.6046 119.2471 120.1478 118.9704 120.5638 120.4656</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 11 11 11 12 12 12 10 10 12 12 10 10 11 11 2 2 2 11 11 11 18 18 18 2 2 5 5 18 18 4 4 4 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 14 14 3 3 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">5 11 18 5 11 18 8 21 22 8 21 22 9 23 24 9 23 24 5 29 30 5 29 30 1 4 1 4 13 14 13 14 10 19 20 10 19 20 10 19 20 1 3 1 3 1 3 3 29 30 3 29 30 3 29 30 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-70.1039 177.109 56.693 169.7462 56.9592 -63.4569 -164.613 73.7442 -46.0241 -38.5014 -160.1443 80.0875 169.3214 50.676 -68.9797 44.2938 -74.3516 165.9927 18.2219 -101.1065 138.4372 -166.0181 74.6535 -45.8027 -178.4469 2.3258 6.0736 -173.1537 172.3663 -7.4605 -12.5622 167.6109 -85.421 157.2682 36.1378 32.0101 -85.3007 153.5689 148.3623 31.0515 -90.0789 -82.2872 96.9541 158.9551 -21.8036 39.8267 -140.932 -31.0209 87.325 -149.8032 86.0624 -155.5917 -32.7199 -153.4819 -35.136 87.7358 17.3512 -102.3772 138.2718 138.181 18.4526 -100.8983 -101.6545 138.6171 19.2662 -32.2636 -154.4 85.9184 86.6448 -35.4915 -155.1731 -152.255 85.6086 -34.073 9.1384 130.5521 -108.7446 129.1904 -109.3959 11.3074 -110.8341 10.5796 131.2829 -179.5409 0.9527 0.2866 -179.2198 179.4708 -1.5012 -0.3605 178.6675 0.0282 179.9365 179.5267 -0.565 0.1189 179.8691 -178.9253 0.8249 -0.2711 179.8882 179.8216 -0.0191 0.1968 -179.9624 -179.5512</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.2492"
                                 y3="1.3882"
                                 z3="-1.3535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.4314"
                                 y3="-0.0853"
                                 z3="0.1352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.6624"
                                 y3="-0.5557"
                                 z3="-0.3115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.6076"
                                 y3="-0.5628"
                                 z3="-0.9655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.1261"
                                 y3="-1.9910"
                                 z3="-0.7594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.7124"
                                 y3="-0.7862"
                                 z3="0.2187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.7803"
                                 y3="1.3285"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.5289"
                                 y3="0.1060"
                                 z3="1.1417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.9186"
                                 y3="1.4965"
                                 z3="0.9948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1179"
                                 y3="-1.8384"
                                 z3="0.0927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.3201"
                                 y3="0.2395"
                                 z3="-0.9389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0016"
                                 y3="-0.1695"
                                 z3="-0.0075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4560"
                                 y3="1.1113"
                                 z3="-0.3356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8682"
                                 y3="-1.0687"
                                 z3="0.6208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7653"
                                 y3="1.4895"
                                 z3="-0.0381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.1774"
                                 y3="-0.6905"
                                 z3="0.9183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.6259"
                                 y3="0.5886"
                                 z3="0.5888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.0964"
                                 y3="-0.4530"
                                 z3="-1.9407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.8424"
                                 y3="-2.4085"
                                 z3="-1.7353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.8504"
                                 y3="-2.6833"
                                 z3="-0.3236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.6254"
                                 y3="-1.7920"
                                 z3="0.6401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2037"
                                 y3="-0.8557"
                                 z3="-0.7603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.1336"
                                 y3="1.5709"
                                 z3="-1.0113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.9646"
                                 y3="2.0067"
                                 z3="0.2666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.4435"
                                 y3="-0.2275"
                                 z3="2.1827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.5900"
                                 y3="0.0984"
                                 z3="0.8725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.6547"
                                 y3="2.2266"
                                 z3="0.6430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.5421"
                                 y3="1.8397"
                                 z3="1.9657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.1231"
                                 y3="-1.7987"
                                 z3="1.1605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.8052"
                                 y3="-2.6633"
                                 z3="-0.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.8444"
                                 y3="1.8598"
                                 z3="-0.8207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.5643"
                                 y3="-2.0699"
                                 z3="0.9080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.1156"
                                 y3="2.4853"
                                 z3="-0.2939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8474"
                                 y3="-1.3904"
                                 z3="1.4091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.6451"
                                 y3="0.8832"
                                 z3="0.8211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O/c17-14-13(15-9-4-5-10-15)8-11-16(14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,8,9,13,14,5,6,7,10,12,4,11,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,17.1/rA:35O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7s8;s3s5;s1s3s4;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.024802 0.000000 2.386530 3.161078 0.000000 2.408775 1.455401 2.362343 0.000000 3.541313 2.477057 2.336543 1.521208 0.000000 4.381048 1.462598 4.412836 2.425370 3.016152 0.000000 2.870463 1.462561 3.936860 2.425427 3.785602 2.321420 0.000000 5.117215 2.334340 5.431320 3.663547 4.426131 1.521388 2.420257 0.000000 4.357836 2.335116 5.186859 3.663907 4.799784 2.419828 1.521634 1.525626 0.000000 3.554885 3.094204 1.450923 2.392549 1.515552 3.974192 4.293900 5.145274 5.313066 0.000000 1.223287 2.390978 1.411127 1.517251 2.378442 3.728243 2.849272 4.696884 4.274160 2.360871 0.000000 3.050286 4.436095 1.426542 3.754833 3.696718 5.751633 5.011049 6.636565 6.231286 2.518649 2.534774 0.000000 2.903601 5.053730 2.448769 4.439846 4.757658 6.477416 5.251480 7.209845 6.523333 3.788256 2.971656 1.398062 0.000000 4.433103 5.411898 2.449062 4.775465 4.325508 6.598923 6.167547 7.507886 7.265038 2.904389 3.782765 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
                            size="3">1.1462269 0.2483364 0.2285675</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  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">17  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.13243 0.85922 0.96884 0.85112 1.29869 1.06244 1.05209 0.41379 0.22170 0.35554 1.15941 0.83077 0.83669 0.75834 0.97948 0.91682 1.12873 0.14735 0.05316 0.28033 1.15916 0.83100 0.82115 0.72038 0.98592 0.99731 1.11293 0.12541 0.12313 0.33631 1.17426 0.81396 0.73184 0.59703 0.88263 0.87931 0.88319 0.09930 0.01793 0.15705 1.17420 0.81412 0.72258 0.63828 0.89289 0.89694 0.91187 0.13716 0.12564 0.19770 1.17429 0.81415 0.73623 0.59688 0.80839 0.91930 0.93132 0.07754 0.15512 0.16534 1.17427 0.81416 0.73465 0.60353 0.92071 0.81299 0.92974 0.14524 0.07129 0.15056 1.17424 0.81421 0.72671 0.59602 0.91479 0.85787 0.91325 0.18612 0.08270 0.19498 1.17424 0.81420 0.72548 0.60024 0.88832 0.88833 0.91061 0.14638 0.13411 0.18789 1.17423 0.81424 0.73530 0.61563 0.90344 0.82289 0.94747 0.10810 0.09348 0.18258 1.17447 0.81387 0.78930 0.24761 0.88110 0.86759 0.76344 0.11259 0.06081 0.14325 1.17434 0.81406 0.76772 0.25567 0.82113 0.93907 0.84066 -0.07699 -0.13257 0.12662 1.17429 0.81405 0.75101 0.53844 0.93203 0.91199 0.81033 0.06065 0.13346 0.22595 1.17428 0.81407 0.74827 0.52493 0.91640 0.92056 0.82044 0.04271 0.19039 0.23215 1.17438 0.81407 0.75552 0.52503 0.91202 0.92406 0.78701 0.01293 0.14583 0.19755 1.17437 0.81409 0.75456 0.52069 0.91425 0.91520 0.79607 0.07152 0.06486 0.22507 1.17436 0.81414 0.75462 0.51315 0.92794 0.90306 0.79969 0.15740 0.00705 0.19667 0.52113 0.21706 0.51648 0.25038 0.51727 0.24471 0.52302 0.25845 0.52173 0.28729 0.52051 0.27992 0.51910 0.23359 0.51965 0.25009 0.51940 0.26638 0.51951 0.26617 0.51978 0.24953 0.51686 0.23053 0.52086 0.25174 0.51172 0.18150 0.52158 0.23958 0.52045 0.24665 0.52070 0.24937 0.52076 0.24801</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1839 -3.0323 0.8307</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3595</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.9861 -95.5433 -104.6961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3067 2.9597 1.5626</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7557 1.1986 -7.9543 1.3067 2.9597 1.5626</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.0319 -4.8290 -5.1806 20.0178 11.7737 10.6876 1.6396 -7.5566 3.9217 -9.7141</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4973.4095 -927.3671 -474.5726 31.6714 112.6211 23.3925 -6.0661 -4.7909 8.9927 -979.9228 -984.0680 -244.7329 -35.8769 -0.7564 -5.3999</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="-0.144648"
                                 y3="1.398888"
                                 z3="-1.521612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.467846"
                                 y3="-0.119311"
                                 z3="0.113605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.685855"
                                 y3="-0.530759"
                                 z3="-0.392088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.619577"
                                 y3="-0.559469"
                                 z3="-1.023281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.123346"
                                 y3="-2.010889"
                                 z3="-0.837711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.799211"
                                 y3="-0.795995"
                                 z3="0.158862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.792802"
                                 y3="1.339973"
                                 z3="0.136688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.645045"
                                 y3="0.070184"
                                 z3="1.134939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.878712"
                                 y3="1.430634"
                                 z3="1.230843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.15171"
                                 y3="-1.856579"
                                 z3="0.021633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.294583"
                                 y3="0.243524"
                                 z3="-1.032574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.012706"
                                 y3="-0.125332"
                                 z3="-0.057423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.582952"
                                 y3="1.069165"
                                 z3="-0.584264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.78975"
                                 y3="-0.93261"
                                 z3="0.820518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.900881"
                                 y3="1.429067"
                                 z3="-0.236259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.107396"
                                 y3="-0.557806"
                                 z3="1.156671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.675417"
                                 y3="0.623795"
                                 z3="0.630577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.136415"
                                 y3="-0.406036"
                                 z3="-2.001844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.863742"
                                 y3="-2.441839"
                                 z3="-1.82158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.865811"
                                 y3="-2.665986"
                                 z3="-0.356854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.704657"
                                 y3="-1.842325"
                                 z3="0.497217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.273299"
                                 y3="-0.807251"
                                 z3="-0.856208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.192879"
                                 y3="1.68118"
                                 z3="-0.850185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.896802"
                                 y3="1.940747"
                                 z3="0.356211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.721489"
                                 y3="-0.405835"
                                 z3="2.127298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.671366"
                                 y3="0.19965"
                                 z3="0.749105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.537558"
                                 y3="2.303029"
                                 z3="1.079164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.403245"
                                 y3="1.531595"
                                 z3="2.221543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.084011"
                                 y3="-1.852438"
                                 z3="1.102664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.893507"
                                 y3="-2.647833"
                                 z3="-0.183205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.987158"
                                 y3="1.69829"
                                 z3="-1.247525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.370645"
                                 y3="-1.84377"
                                 z3="1.257475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.324601"
                                 y3="2.350644"
                                 z3="-0.651261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.687743"
                                 y3="-1.192322"
                                 z3="1.836045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.698919"
                                 y3="0.912322"
                                 z3="0.892615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O/c17-14-13(15-9-4-5-10-15)8-11-16(14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,8,9,13,14,5,6,7,10,12,4,11,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,17.1/rA:35O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7s8;s3s5;s1s3s4;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.221197 0.000000 2.385183 3.220379 0.000000 2.501781 1.485196 2.390448 0.000000 3.612776 2.508137 2.379616 1.545090 0.000000 4.582285 1.494150 4.526556 2.490826 3.103124 0.000000 3.125084 1.495205 3.985009 2.515922 3.868438 2.361294 0.000000 5.392244 2.412308 5.577763 3.769328 4.541429 1.555129 2.457575 0.000000 4.638992 2.375098 5.226493 3.761020 4.869809 2.472517 1.544213 1.564381 0.000000 3.614899 3.144620 1.488044 2.431419 1.545332 4.093097 4.347566 5.287790 5.339687 0.000000 1.263528 2.483636 1.403921 1.549353 2.409813 3.844807 2.968244 4.863608 4.402075 2.391854 0.000000 3.020144 4.483819 1.427203 3.783495 3.741524 5.854482 5.027694 6.766506 6.228119 2.542986 2.531908 0.000000 2.902954 5.235461 2.489110 4.528403 4.825724 6.690520 5.430639 7.496503 6.721486 3.852016 3.027023 1.424627 0.000000 4.419519 5.366889 2.461356 4.793850 4.384602 6.623509 6.066065 7.508704 7.086725 2.907094 3.785545 1.423473 2.454237 0.000000 4.244920 6.563578 3.768500 5.920231 6.118652 8.024864 6.704657 8.761256 7.916720 4.991820 4.431878 2.452211 1.409813 2.815832 0.000000 5.392748 6.671887 3.755840 6.127839 5.783569 7.972879 7.228739 8.774969 8.230268 4.315389 4.981199 2.459427 2.828748 1.410556 2.435275 0.000000 5.335327 7.200394 4.277318 6.615308 6.536290 8.605675 7.518718 9.350501 8.613038 5.194901 5.254672 2.850362 2.460203 2.452389 1.414133 1.412658 0.000000 2.730478 2.160366 3.251473 1.117251 2.226448 2.754199 2.837730 4.044678 4.105998 3.381427 2.180312 4.590727 5.143751 5.701764 6.552391 6.998888 7.375042 0.000000 3.918962 3.422313 2.845510 2.179882 1.105039 3.904860 4.675274 5.417520 5.779566 2.184287 2.856160 4.092972 5.073244 4.754626 6.340251 6.093585 6.789217 2.407631 0.000000 4.565332 2.658821 3.327376 2.223099 1.100740 2.738770 4.141328 4.175669 4.832684 2.206531 3.374997 4.646233 5.813308 5.105394 7.073806 6.512633 7.388189 2.808308 1.788801 0.000000 5.220612 2.155374 4.667725 2.881873 2.910947 1.103735 3.329937 2.224569 3.358684 3.885608 4.280144 5.995326 7.012873 6.565777 8.311690 7.944372 8.736428 3.281404 3.715782 2.188426 0.000000 4.728168 2.161818 4.988493 2.670497 3.372135 1.120380 2.790749 2.207431 3.085386 4.631673 4.118910 6.373142 7.113583 7.260427 8.497216 8.622642 9.183569 2.457586 3.902423 3.082247 1.796244 0.000000 3.134042 2.167102 4.488552 2.743310 4.232552 2.742664 1.118213 2.940206 2.205406 4.945915 3.240407 5.566873 5.814249 6.739065 7.124738 7.895223 8.075939 2.607471 4.834023 4.571907 3.806900 2.712864 0.000000 2.624857 2.151462 3.652179 2.868961 4.199895 3.338842 1.100880 3.414420 2.225571 4.327590 2.715952 4.441174 4.659650 5.516841 5.850296 6.552396 6.708479 3.335451 5.001705 4.661696 4.195218 3.830038 1.789576 0.000000 6.125279 3.035781 5.966764 4.423982 4.930934 2.208521 3.275700 1.103275 2.210548 5.503322 5.477587 7.085272 7.929883 7.642243 9.126803 8.883379 9.570901 4.871594 5.883976 4.408423 2.398878 3.043570 3.944323 4.077015 0.000000 6.094173 3.281484 6.500006 4.487161 5.299902 2.201059 3.156188 1.104067 2.227331 6.218159 5.664460 7.733115 8.406408 8.536838 9.701048 9.816519 10.356151 4.520007 6.057982 4.890528 2.846235 2.354882 3.300842 4.175299 1.779970 0.000000 5.184513 3.329226 6.122008 4.596606 5.825903 3.316031 2.204521 2.236127 1.103702 6.356882 5.167576 7.077763 7.415597 8.014095 8.584952 9.106351 9.375498 4.753644 6.665210 5.821640 4.268061 3.672783 2.432539 2.761794 2.910388 2.412191 0.000000 4.964602 2.836171 5.273055 4.252400 5.206359 3.135143 2.180821 2.204201 1.103517 5.381174 4.681045 6.105048 6.627288 6.810901 7.707241 7.868245 8.283721 4.816251 6.211610 5.160573 3.800985 3.962290 3.082554 2.432332 2.345269 3.014386 1.785163 0.000000 4.178710 3.108800 2.138647 2.923931 2.206894 3.976122 4.296760 4.949803 5.019436 1.106440 2.999440 2.953798 4.300485 3.030543 5.332950 4.387127 5.385791 3.992795 3.083275 2.442717 3.670933 4.741280 5.095599 4.269854 4.964749 5.962768 6.091186 4.870409 0.000000 4.386918 4.216659 2.137464 3.373809 2.213995 5.056473 5.440019 6.308778 6.434866 1.103768 3.239280 2.762506 4.102578 2.746850 5.066382 4.061104 5.066422 4.184917 2.411355 2.764837 4.717513 5.525990 5.990306 5.397394 6.472493 7.216296 7.456614 6.458522 1.800460 0.000000 2.170107 5.000341 2.719159 4.261021 4.858106 6.456117 4.989234 7.232772 6.373569 4.197229 2.714570 2.177749 1.091185 3.441307 2.181163 3.919889 3.450875 4.690527 5.059431 5.889445 6.926531 6.754568 5.195282 4.209026 7.798892 8.055151 6.953497 6.412383 4.735060 4.606260 0.000000 4.956294 5.262432 2.698810 4.772122 4.077463 6.353889 6.168757 7.273111 7.055274 2.539910 4.087122 2.193196 3.452863 1.093980 3.909517 2.163370 3.434218 5.744896 4.505500 4.607565 6.122687 7.048690 6.915222 5.774595 7.288526 8.313119 8.059219 6.757242 2.459548 2.214500 4.355258 0.000000 4.651616 7.267946 4.648670 6.628756 6.981251 8.749512 7.231856 9.425792 8.466586 5.963769 5.091386 3.439180 2.163336 3.911734 1.095934 3.431454 2.179034 7.153187 7.159361 7.973359 9.130661 9.161779 7.549851 6.315763 9.856486 10.320231 9.029646 8.285134 6.338613 6.080811 2.498947 5.005430 0.000000 6.429637 7.437782 4.627888 6.954030 6.448858 8.660162 8.078297 9.443855 8.979439 4.930408 5.925724 3.446667 3.924584 2.168207 3.432969 1.095884 2.179814 7.868721 6.764503 7.066085 8.523341 9.364656 8.807783 7.440582 9.446535 10.508576 9.894268 8.545901 4.872703 4.537852 5.015695 2.475494 4.344097 0.000000 6.341334 8.268445 5.372500 7.706959 7.621187 9.678390 8.536020 10.381017 9.597607 6.260747 6.330538 3.945562 3.451815 3.445611 2.185023 2.182646 1.095203 8.456265 7.854029 8.461123 9.806715 10.269394 9.093545 7.683773 10.575769 11.393502 10.332199 9.219487 6.413291 6.076518 4.356043 4.336655 2.518150 2.518346 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0810887 0.2393667 0.2257396</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8700 LenP2D= 28522.</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= 206 RedAO= T EigKep= 8.37D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35.</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">-727.689369181829</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.673185985289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016183196540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.905867593102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232681607813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.944841323294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038973730193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.025277124649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080435801355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.027879521393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002602396744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028159161986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279640593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028228789991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069628005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028232244210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003454219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028238035883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005791673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028238526585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000490702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028238464351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028238636397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028238642865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028238643157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028238643271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.028238643306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-728.028238643</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.255597420290e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.114475443405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.451030851920e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.65781126e-01 -1.19299184e+00 3.26833244e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015122436 0.051075356 -0.019021991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008740564 -0.006382619 -0.001192099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010110440 0.017505729 -0.009079328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003549794 -0.013808638 0.002095942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004561097 -0.008751576 -0.008219298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006426800 -0.005727292 0.011140155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002656393 0.016659299 0.013008171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015113807 -0.005051908 0.010156214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006654783 0.013452098 0.007249691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001824631 -0.011812441 0.007116543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001845653 -0.042346538 0.013546382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025097934 -0.002898291 -0.006288889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005214631 0.021323653 -0.006328751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003951621 -0.013685503 0.007452769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002224913 0.001663950 -0.000151829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004546410 -0.002874292 0.002574707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016683659 0.003755247 0.003921734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007316522 0.004899450 -0.010618113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001376329 -0.001788721 -0.004837882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005147960 -0.000631725 0.003735590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352213 -0.006585427 -0.001018038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004494815 -0.002212518 -0.013377351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178280 0.002253658 -0.012374886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006422724 -0.000484786 -0.005120010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933376 -0.003265291 0.003778766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006357417 -0.002280675 -0.000306251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647489 0.005762284 -0.001137177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001936480 0.003293181 0.003053618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705015 -0.004017977 0.007871258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006726737 -0.003544424 0.002355703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010689841 -0.001554459 -0.002983336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005304995 -0.004719318 0.000353303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000882430 0.005837895 -0.001846439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003265297 -0.004627472 0.002831025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006509561 0.001570089 0.001660098</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051075356</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010131381</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045149721842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045177076290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027354448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045332652553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155576263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045332859429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045333119769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045333254661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045333326107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045333330669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045333330726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045333330733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-728.045333331</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.243534920583e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.074420040709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.431756922287e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.739641 -14.046715 -13.991884 -9.999365 -9.950903 -9.944444 -9.939128 -9.918869 -9.912300 -9.907818 -9.906315 -9.905976 -9.902421 -9.900532 -9.895575 -9.894359 -9.889769 -0.952940 -0.879465 -0.846736 -0.774907 -0.734350 -0.692008 -0.675814 -0.663621 -0.649859 -0.638944 -0.573226 -0.566149 -0.536742 -0.519319 -0.509256 -0.498924 -0.465830 -0.456194 -0.440499 -0.430697 -0.423384 -0.408741 -0.399410 -0.386370 -0.379248 -0.373020 -0.366159 -0.360623 -0.349567 -0.347313 -0.343530 -0.323377 -0.322173 -0.318446 -0.311837 -0.304348 -0.300003 -0.296607 -0.294136 -0.275074 -0.258341 -0.223760 -0.202182 -0.191719 -0.168733 -0.052931 -0.034746 -0.004882 0.067996 0.073473 0.083586 0.092129 0.098317 0.101473 0.106213 0.108930 0.113112 0.119832 0.132754 0.135156 0.137804 0.141927 0.147360 0.156370 0.159710 0.165411 0.171252 0.175775 0.178445 0.191751 0.200122 0.205294 0.218139 0.221182 0.222168 0.231701 0.232971 0.243492 0.250355 0.256539 0.262747 0.273165 0.277376 0.285105 0.289576 0.294646 0.295695 0.304810 0.314830 0.317036 0.326051 0.329597 0.338954 0.348405 0.355497 0.360908 0.364308 0.372393 0.374791 0.382941 0.388355 0.397531 0.403785 0.405195 0.414589 0.417881 0.424168 0.432519 0.438611 0.449706 0.451578 0.471998 0.478693 0.482191 0.488818 0.492901 0.507700 0.519717 0.543808 0.553056 0.570650 0.576315 0.606515 0.623681 0.636269 0.637757 0.659486 0.692665 0.712643 0.728294 0.763072 0.791838 0.821296 0.839616 0.868713 0.895516 0.899991 0.911624 0.915166 0.921114 0.943684 0.955656 0.960262 0.973409 0.982434 0.994835 1.002652 1.033876 1.035162 1.057966 1.065209 1.088135 1.094250 1.105211 1.130364 1.134948 1.158776 1.174459 1.180229 1.204319 1.218021 1.234558 1.265829 1.306036 1.311188 1.380916 1.388012 1.493399 1.524057 1.535962 1.604085 1.760824 22.304624 22.447695 22.526392 22.548750 22.561319 22.565714 22.592186 22.607758 22.636371 22.640283 22.665190 22.687937 22.689887 22.776948 31.528747 31.554852 41.584804</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.116823 22.044976 22.049008 15.955904 15.956897 15.958020 15.957274 15.958339 15.956002 15.957946 15.954893 15.955413 15.955737 15.956081 15.954328 15.958196 15.957844 2.405520 2.075433 1.697393 1.496047 1.492923 1.543925 1.603457 1.657234 1.470561 1.642835 1.526047 1.495907 1.503350 1.400376 1.439831 1.362282 1.126693 1.353400 1.125695 1.199450 1.135421 1.254100 1.390216 1.287390 1.251036 1.312779 1.295333 1.327127 1.610243 1.356209 1.440886 1.219060 1.403334 1.340362 1.392366 1.448148 1.385765 1.362278 1.369561 1.121083 1.505768 1.139254 2.357172 1.592205 1.657610 1.837152 1.374987 1.854609 1.316706 1.353528 1.179922 1.148374 1.231945 1.156188 1.608957 1.587583 1.199131 1.347209 1.262359 1.322822 1.557721 1.163320 1.209295 1.410789 1.496162 1.352797 1.447311 1.359995 1.404136 1.515979 1.617889 1.529696 1.064123 1.673524 1.268545 1.547353 1.505641 1.315526 1.363694 1.199813 1.390865 1.444665 1.460837 1.334372 1.363241 1.709068 1.604046 1.762381 1.754200 1.745927 1.595296 1.415723 1.696866 1.850050 1.848968 1.551105 1.849932 1.626491 1.869931 1.402720 1.549008 1.838039 1.745161 1.509530 1.749949 1.962794 2.443312 2.388673 2.295604 2.210396 2.509055 1.684757 2.234336 2.041388 2.179373 2.236918 2.155301 1.974994 1.898287 2.610801 2.052579 2.275814 1.936297 3.169224 2.197140 1.896900 2.025455 2.121833 2.846980 2.382364 2.381171 2.460788 2.320193 2.550688 2.682146 2.916488 2.742844 2.939979 2.975669 2.938267 2.970769 2.933615 2.894124 2.895480 3.000923 2.959562 2.970877 2.803604 2.886134 2.753488 2.694427 2.848824 2.667462 2.654108 2.683125 2.752868 2.609516 2.920624 2.836570 2.698109 2.725989 2.636692 2.753105 2.822736 2.828636 2.859616 2.905085 3.039395 3.171572 3.673628 4.123435 5.173156 57.408945 57.407860 57.408653 57.409761 57.406783 57.409509 57.411297 57.394589 57.392488 57.394154 57.378940 57.372603 57.396266 57.381497 80.072647 80.071201 105.842217</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.243534920583D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6843.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 21:25:07 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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.215876 -0.091065 -0.212685 -0.236493 -0.511376 -0.378576 -0.357129 -0.460899 -0.469799 -0.397359 0.145963 0.470285 -0.352194 -0.384191 -0.248412 -0.250683 -0.248076 0.261809 0.233138 0.238023 0.218529 0.190989 0.199565 0.247312 0.230266 0.214221 0.214324 0.230694 0.252615 0.227405 0.306775 0.238840 0.232900 0.229924 0.231235</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="57">-9.94444 -9.93913 -9.91887 -9.91230 -9.90782 -9.90631 -9.90598 -9.90242 -9.90053 -9.89558 -9.89436 -9.88977 -0.95294 -0.87947 -0.84674 -0.77491 -0.73435 -0.69201 -0.67581 -0.66362 -0.64986 -0.63894 -0.57323 -0.56615 -0.53674 -0.51932 -0.50926 -0.49892 -0.46583 -0.45619 -0.44050 -0.43070 -0.42338 -0.40874 -0.39941 -0.38637 -0.37925 -0.37302 -0.36616 -0.36062 -0.34957 -0.34731 -0.34353 -0.32338 -0.32217 -0.31845 -0.31184 -0.30435 -0.30000 -0.29661 -0.29414 -0.27507 -0.25834 -0.22376 -0.20218 -0.19172 -0.16873</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.05293 -0.03475 -0.00488 0.06800 0.07347 0.08359 0.09213 0.09832 0.10147 0.10621 0.10893 0.11311 0.11983 0.13275 0.13516 0.13780 0.14193 0.14736 0.15637 0.15971 0.16541 0.17125 0.17578 0.17844 0.19175 0.20012 0.20529 0.21814 0.22118 0.22217 0.23170 0.23297 0.24349 0.25036 0.25654 0.26275 0.27316 0.27738 0.28510 0.28958 0.29465 0.29570 0.30481 0.31483 0.31704 0.32605 0.32960 0.33895 0.34841 0.35550 0.36091 0.36431 0.37239 0.37479 0.38294 0.38836 0.39753 0.40379 0.40520 0.41459 0.41788 0.42417 0.43252 0.43861 0.44971 0.45158 0.47200 0.47869 0.48219 0.48882 0.49290 0.50770 0.51972 0.54381 0.55306 0.57065 0.57631 0.60652 0.62368 0.63627 0.63776 0.65949 0.69266 0.71264 0.72829 0.76307 0.79184 0.82130 0.83962 0.86871 0.89552 0.89999 0.91162 0.91517 0.92111 0.94368 0.95566 0.96026 0.97341 0.98243 0.99484 1.00265 1.03388 1.03516 1.05797 1.06521 1.08814 1.09425 1.10521 1.13036 1.13495 1.15878 1.17446 1.18023 1.20432 1.21802 1.23456 1.26583 1.30604 1.31119 1.38092 1.38801 1.49340 1.52406 1.53596 1.60409 1.76082 22.30462 22.44769 22.52639 22.54875 22.56132 22.56571 22.59219 22.60776 22.63637 22.64028 22.66519 22.68794 22.68989 22.77695 31.52875 31.55485 41.58480</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-18.73964 -14.04671 -13.99188 -9.99937 -9.95090 -9.94444 -9.93913 -9.91887 -9.91230 -9.90782 -9.90631 -9.90598 -9.90242 -9.90053 -9.89558 -9.89436 -9.88977 -0.95294 -0.87947 -0.84674 -0.77491 -0.73435 -0.69201 -0.67581 -0.66362 -0.64986 -0.63894 -0.57323 -0.56615 -0.53674 -0.51932 -0.50926 -0.49892 -0.46583 -0.45619 -0.44050 -0.43070 -0.42338 -0.40874 -0.39941 -0.38637 -0.37925 -0.37302 -0.36616 -0.36062 -0.34957 -0.34731 -0.34353 -0.32338 -0.32217 -0.31845 -0.31184 -0.30435 -0.30000 -0.29661 -0.29414 -0.27507 -0.25834 -0.22376 -0.20218 -0.19172 -0.16873 -0.05293 -0.03475 -0.00488 0.06800 0.07347 0.08359 0.09213 0.09832 0.10147 0.10621 0.10893 0.11311 0.11983 0.13275 0.13516 0.13780 0.14193 0.14736 0.15637 0.15971 0.16541 0.17125 0.17578 0.17844 0.19175 0.20012 0.20529 0.21814 0.22118 0.22217 0.23170 0.23297 0.24349 0.25036 0.25654 0.26275 0.27316 0.27738 0.28510 0.28958 0.29465 0.29570 0.30481 0.31483 0.31704 0.32605 0.32960 0.33895 0.34841 0.35550 0.36091 0.36431 0.37239 0.37479 0.38294 0.38836 0.39753 0.40379 0.40520 0.41459 0.41788 0.42417 0.43252 0.43861 0.44971 0.45158 0.47200 0.47869 0.48219 0.48882 0.49290 0.50770 0.51972 0.54381 0.55306 0.57065 0.57631 0.60652 0.62368 0.63627 0.63776 0.65949 0.69266 0.71264 0.72829 0.76307 0.79184 0.82130 0.83962 0.86871 0.89552 0.89999 0.91162 0.91517 0.92111 0.94368 0.95566 0.96026 0.97341 0.98243 0.99484 1.00265 1.03388 1.03516 1.05797 1.06521 1.08814 1.09425 1.10521 1.13036 1.13495 1.15878 1.17446 1.18023 1.20432 1.21802 1.23456 1.26583 1.30604 1.31119 1.38092 1.38801 1.49340 1.52406 1.53596 1.60409 1.76082 22.30462 22.44769 22.52639 22.54875 22.56132 22.56571 22.59219 22.60776 22.63637 22.64028 22.66519 22.68794 22.68989 22.77695 31.52875 31.55485 41.58480</array>
                        <matrix cols="206"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  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">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  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">17  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13250 0.85917 0.97139 0.86782 1.30042 1.03599 1.04487 0.42905 0.24449 0.36315 1.15949 0.83076 0.83626 0.77936 0.96126 0.91065 1.11536 0.15803 0.08192 0.28853 1.15920 0.83099 0.82268 0.72781 0.98695 0.98803 1.10489 0.12738 0.13470 0.33672 1.17435 0.81400 0.72938 0.61943 0.86593 0.86582 0.86849 0.09679 0.01991 0.13907 1.17426 0.81414 0.72187 0.65898 0.88068 0.88526 0.90835 0.13553 0.11845 0.20187 1.17437 0.81419 0.73415 0.61944 0.79173 0.90996 0.91662 0.07929 0.15641 0.16989 1.17435 0.81419 0.73384 0.62752 0.91922 0.79197 0.91359 0.15760 0.07142 0.13950 1.17431 0.81425 0.72546 0.62074 0.90111 0.84960 0.90183 0.16921 0.10224 0.18325 1.17430 0.81423 0.72543 0.62335 0.87525 0.87881 0.90137 0.13538 0.14831 0.17412 1.17432 0.81423 0.73451 0.64078 0.89629 0.79810 0.93970 0.12330 0.09114 0.17700 1.17455 0.81392 0.78819 0.28080 0.87277 0.84445 0.75850 0.11008 0.06548 0.15037 1.17439 0.81410 0.76532 0.30280 0.80952 0.91047 0.85455 -0.06507 -0.05773 0.05309 1.17435 0.81408 0.75165 0.55705 0.91206 0.87546 0.83679 0.06138 0.14670 0.21958 1.17433 0.81410 0.74827 0.54527 0.90665 0.89195 0.83159 0.04465 0.20604 0.20551 1.17442 0.81411 0.75542 0.53508 0.89851 0.88893 0.81510 0.02625 0.16108 0.15751 1.17441 0.81412 0.75397 0.53458 0.89892 0.88033 0.82581 0.06389 0.08609 0.20354 1.17440 0.81418 0.75391 0.53062 0.91618 0.87063 0.82153 0.15840 0.05874 0.15179 0.51150 0.24661 0.51295 0.25255 0.51368 0.25432 0.51946 0.26970 0.51276 0.30282 0.51204 0.29842 0.51648 0.23373 0.51631 0.26044 0.51526 0.27064 0.51448 0.27898 0.51539 0.25773 0.51223 0.23926 0.51529 0.24765 0.50606 0.18919 0.51874 0.23875 0.51591 0.25812 0.51638 0.26010 0.51589 0.25618</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.248849 -0.121608 -0.219357 -0.193176 -0.499368 -0.366049 -0.343203 -0.441998 -0.450546 -0.389372 0.140886 0.438551 -0.349095 -0.368360 -0.226427 -0.235662 -0.250387 0.241890 0.234506 0.232004 0.210847 0.184416 0.189540 0.249793 0.223256 0.214100 0.206547 0.226878 0.248511 0.237052 0.304751 0.242511 0.225971 0.223520 0.227927</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">-5.18219846e-01 -1.25837530e+00 4.44756988e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3172 -3.1985 1.1305</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6391</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.5679 -97.1599 -104.1390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6066 2.8989 1.3152</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3877 -0.2043 -7.1834 1.6066 2.8989 1.3152</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.1064 -8.2836 2.4010 14.0827 17.4026 14.9116 5.6242 -10.5053 4.8946 -13.1000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5068.4083 -912.4090 -578.7220 23.5151 125.6160 -19.8906 -3.7487 21.3560 7.9187 -1004.8336 -996.0891 -253.4512 -43.3257 -3.1875 -18.9679</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-728.0453333</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.644E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.218E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4925733,-0.1518777,-5.3406956,1.194452,2.15525,0.9778262</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5182198 -1.2583753 0.444757</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="-0.14464769"
                        y3="1.39888751"
                        z3="-1.52161223">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003034 -0.000048080 0.000013927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008569 -0.000003275 0.000000807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016166 -0.000013333 -0.000006851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009498 0.000003696 -0.000032521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007315 0.000002927 0.000011399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008598 0.000011266 -0.000016235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012850 -0.000007979 0.000023574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005951 -0.000030118 0.000017922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002763 0.000030705 -0.000022209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000586 0.000003621 0.000007032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006699 0.000062891 -0.000004834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027533 0.000006793 0.000015868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016335 -0.000010174 -0.000001023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012819 0.000003206 -0.000004295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006033 0.000016128 -0.000007006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008704 0.000002618 0.000006302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003600 -0.000003485 0.000009528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000399 -0.000000259 0.000007947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005208 0.000002534 -0.000007164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000422 -0.000005946 -0.000007781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001314 -0.000003013 0.000004820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001184 -0.000006426 0.000000476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004840 0.000000724 -0.000000186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005562 -0.000000199 -0.000002306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002157 -0.000008362 -0.000003305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002412 -0.000002875 -0.000005688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001759 -0.000002717 0.000003235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000415 -0.000012612 0.000000656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001615 -0.000000601 -0.000003568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007665 0.000002496 -0.000005189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000753 0.000002185 0.000001608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001428 -0.000000265 -0.000002573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000505 0.000002733 0.000006780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001488 0.000002220 -0.000000990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002280 0.000002979 0.000001842</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.46784593"
                        y3="-0.11931113"
                        z3="0.11360459"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.68585473"
                        y3="-0.53075943"
                        z3="-0.39208759"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.61957668"
                        y3="-0.55946908"
                        z3="-1.02328096"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12334578"
                        y3="-2.01088947"
                        z3="-0.83771099"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.79921116"
                        y3="-0.79599519"
                        z3="0.15886164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.79280186"
                        y3="1.33997271"
                        z3="0.13668765"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.6450451"
                        y3="0.07018366"
                        z3="1.13493866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.87871193"
                        y3="1.43063359"
                        z3="1.2308426"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.15170982"
                        y3="-1.85657934"
                        z3="0.02163304"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.29458272"
                        y3="0.24352407"
                        z3="-1.03257415"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.01270638"
                        y3="-0.12533152"
                        z3="-0.0574227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.58295188"
                        y3="1.06916461"
                        z3="-0.5842635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78975043"
                        y3="-0.93261026"
                        z3="0.82051826"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.90088109"
                        y3="1.42906667"
                        z3="-0.23625946"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.10739638"
                        y3="-0.5578056"
                        z3="1.15667097"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.67541672"
                        y3="0.62379547"
                        z3="0.63057742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.13641479"
                        y3="-0.4060363"
                        z3="-2.0018442"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.86374187"
                        y3="-2.44183949"
                        z3="-1.82158044"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.86581095"
                        y3="-2.6659856"
                        z3="-0.35685368"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.70465689"
                        y3="-1.84232485"
                        z3="0.49721676"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.27329906"
                        y3="-0.80725059"
                        z3="-0.85620788"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.19287877"
                        y3="1.68117958"
                        z3="-0.85018472"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.89680168"
                        y3="1.94074731"
                        z3="0.3562113"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.72148875"
                        y3="-0.40583474"
                        z3="2.12729844"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.67136607"
                        y3="0.19964961"
                        z3="0.74910534"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5375583"
                        y3="2.30302916"
                        z3="1.0791637"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.40324472"
                        y3="1.53159543"
                        z3="2.22154263"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08401083"
                        y3="-1.85243754"
                        z3="1.10266438"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.89350743"
                        y3="-2.64783306"
                        z3="-0.18320454"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9871583"
                        y3="1.69828988"
                        z3="-1.24752473"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.3706452"
                        y3="-1.84376984"
                        z3="1.25747541"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.32460093"
                        y3="2.35064439"
                        z3="-0.65126122"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.68774292"
                        y3="-1.1923224"
                        z3="1.83604502"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.69891933"
                        y3="0.91232178"
                        z3="0.89261518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18N2O/c17-14-13(15-9-4-5-10-15)8-11-16(14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,8,9,13,14,5,6,7,10,12,4,11,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,17.1/rA:35O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7s8;s3s5;s1s3s4;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000110642</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Aug-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18N2O)]</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="-0.14465"
                        y3="1.39889"
                        z3="-1.52161"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.46785"
                        y3="-0.11931"
                        z3="0.11361"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.68586"
                        y3="-0.53076"
                        z3="-0.39209"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.61958"
                        y3="-0.55947"
                        z3="-1.02328"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12335"
                        y3="-2.01089"
                        z3="-0.83771"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.79921"
                        y3="-0.7960"
                        z3="0.15886"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7928"
                        y3="1.33997"
                        z3="0.13669"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.64505"
                        y3="0.07018"
                        z3="1.13494"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.87871"
                        y3="1.43063"
                        z3="1.23084"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.15171"
                        y3="-1.85658"
                        z3="0.02163"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.29458"
                        y3="0.24352"
                        z3="-1.03257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.01271"
                        y3="-0.12533"
                        z3="-0.05742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.58295"
                        y3="1.06916"
                        z3="-0.58426"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78975"
                        y3="-0.93261"
                        z3="0.82052"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.90088"
                        y3="1.42907"
                        z3="-0.23626"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.1074"
                        y3="-0.55781"
                        z3="1.15667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.67542"
                        y3="0.6238"
                        z3="0.63058"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.13641"
                        y3="-0.40604"
                        z3="-2.00184"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.86374"
                        y3="-2.44184"
                        z3="-1.82158"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.86581"
                        y3="-2.66599"
                        z3="-0.35685"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.70466"
                        y3="-1.84233"
                        z3="0.49722"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2733"
                        y3="-0.80725"
                        z3="-0.85621"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.19288"
                        y3="1.68118"
                        z3="-0.85019"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8968"
                        y3="1.94075"
                        z3="0.35621"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.72149"
                        y3="-0.40584"
                        z3="2.1273"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.67137"
                        y3="0.19965"
                        z3="0.74911"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.53756"
                        y3="2.30303"
                        z3="1.07916"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.40325"
                        y3="1.5316"
                        z3="2.22154"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08401"
                        y3="-1.85244"
                        z3="1.10266"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.89351"
                        y3="-2.64783"
                        z3="-0.18321"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.98716"
                        y3="1.69829"
                        z3="-1.24752"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.37065"
                        y3="-1.84377"
                        z3="1.25748"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3246"
                        y3="2.35064"
                        z3="-0.65126"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.68774"
                        y3="-1.19232"
                        z3="1.83605"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.69892"
                        y3="0.91232"
                        z3="0.89262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</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/C14H18N2O/c17-14-13(15-9-4-5-10-15)8-11-16(14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,8,9,13,14,5,6,7,10,12,4,11,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,17.1/rA:35O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7s8;s3s5;s1s3s4;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14323.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=000110642-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000110642</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000174 0.000042 0.028058 0.009059</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.040940e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1190.2642887903</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-0.144648"
                                 y3="1.398888"
                                 z3="-1.521612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.467846"
                                 y3="-0.119311"
                                 z3="0.113605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.685855"
                                 y3="-0.530759"
                                 z3="-0.392088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.619577"
                                 y3="-0.559469"
                                 z3="-1.023281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.123346"
                                 y3="-2.010889"
                                 z3="-0.837711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.799211"
                                 y3="-0.795995"
                                 z3="0.158862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.792802"
                                 y3="1.339973"
                                 z3="0.136688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.645045"
                                 y3="0.070184"
                                 z3="1.134939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.878712"
                                 y3="1.430634"
                                 z3="1.230843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.15171"
                                 y3="-1.856579"
                                 z3="0.021633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.294583"
                                 y3="0.243524"
                                 z3="-1.032574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.012706"
                                 y3="-0.125332"
                                 z3="-0.057423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.582952"
                                 y3="1.069165"
                                 z3="-0.584264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.78975"
                                 y3="-0.93261"
                                 z3="0.820518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.900881"
                                 y3="1.429067"
                                 z3="-0.236259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.107396"
                                 y3="-0.557806"
                                 z3="1.156671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.675417"
                                 y3="0.623795"
                                 z3="0.630577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.136415"
                                 y3="-0.406036"
                                 z3="-2.001844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.863742"
                                 y3="-2.441839"
                                 z3="-1.82158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.865811"
                                 y3="-2.665986"
                                 z3="-0.356854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.704657"
                                 y3="-1.842325"
                                 z3="0.497217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.273299"
                                 y3="-0.807251"
                                 z3="-0.856208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.192879"
                                 y3="1.68118"
                                 z3="-0.850185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.896802"
                                 y3="1.940747"
                                 z3="0.356211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.721489"
                                 y3="-0.405835"
                                 z3="2.127298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.671366"
                                 y3="0.19965"
                                 z3="0.749105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.537558"
                                 y3="2.303029"
                                 z3="1.079164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.403245"
                                 y3="1.531595"
                                 z3="2.221543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.084011"
                                 y3="-1.852438"
                                 z3="1.102664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.893507"
                                 y3="-2.647833"
                                 z3="-0.183205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.987158"
                                 y3="1.69829"
                                 z3="-1.247525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.370645"
                                 y3="-1.84377"
                                 z3="1.257475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.324601"
                                 y3="2.350644"
                                 z3="-0.651261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.687743"
                                 y3="-1.192322"
                                 z3="1.836045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.698919"
                                 y3="0.912322"
                                 z3="0.892615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O/c17-14-13(15-9-4-5-10-15)8-11-16(14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,8,9,13,14,5,6,7,10,12,4,11,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,17.1/rA:35O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7s8;s3s5;s1s3s4;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.221197 0.000000 2.385183 3.220380 0.000000 2.501782 1.485197 2.390449 0.000000 3.612776 2.508137 2.379616 1.545089 0.000000 4.582285 1.494149 4.526556 2.490825 3.103124 0.000000 3.125084 1.495205 3.985009 2.515922 3.868438 2.361294 0.000000 5.392244 2.412307 5.577763 3.769328 4.541429 1.555129 2.457575 0.000000 4.638992 2.375099 5.226494 3.761021 4.869809 2.472517 1.544213 1.564381 0.000000 3.614900 3.144620 1.488044 2.431419 1.545332 4.093097 4.347566 5.287790 5.339687 0.000000 1.263529 2.483636 1.403921 1.549353 2.409813 3.844806 2.968244 4.863608 4.402075 2.391853 0.000000 3.020144 4.483819 1.427202 3.783495 3.741523 5.854481 5.027694 6.766506 6.228119 2.542985 2.531908 0.000000 2.902954 5.235461 2.489109 4.528403 4.825724 6.690520 5.430639 7.496503 6.721486 3.852016 3.027024 1.424628 0.000000 4.419519 5.366889 2.461356 4.793850 4.384601 6.623508 6.066065 7.508704 7.086725 2.907093 3.785545 1.423473 2.454237 0.000000 4.244920 6.563579 3.768500 5.920231 6.118652 8.024864 6.704657 8.761256 7.916720 4.991819 4.431879 2.452212 1.409813 2.815832 0.000000 5.392748 6.671887 3.755839 6.127839 5.783569 7.972878 7.228739 8.774968 8.230268 4.315388 4.981199 2.459428 2.828749 1.410556 2.435275 0.000000 5.335327 7.200394 4.277317 6.615309 6.536290 8.605675 7.518719 9.350501 8.613038 5.194901 5.254672 2.850362 2.460204 2.452389 1.414134 1.412658 0.000000 2.730478 2.160366 3.251473 1.117251 2.226447 2.754198 2.837730 4.044678 4.105998 3.381427 2.180311 4.590727 5.143751 5.701764 6.552392 6.998888 7.375042 0.000000 3.918962 3.422313 2.845510 2.179882 1.105039 3.904860 4.675274 5.417519 5.779566 2.184286 2.856159 4.092971 5.073243 4.754625 6.340251 6.093585 6.789217 2.407631 0.000000 4.565333 2.658821 3.327377 2.223099 1.100741 2.738771 4.141329 4.175669 4.832685 2.206532 3.374997 4.646232 5.813309 5.105394 7.073807 6.512633 7.388189 2.808308 1.788800 0.000000 5.220613 2.155374 4.667726 2.881873 2.910947 1.103735 3.329937 2.224570 3.358685 3.885608 4.280144 5.995326 7.012874 6.565777 8.311691 7.944372 8.736428 3.281404 3.715782 2.188426 0.000000 4.728168 2.161819 4.988493 2.670496 3.372134 1.120381 2.790750 2.207431 3.085387 4.631673 4.118909 6.373141 7.113583 7.260426 8.497216 8.622642 9.183569 2.457586 3.902422 3.082247 1.796244 0.000000 3.134041 2.167102 4.488553 2.743310 4.232552 2.742665 1.118214 2.940206 2.205406 4.945916 3.240407 5.566873 5.814250 6.739065 7.124738 7.895223 8.075940 2.607471 4.834022 4.571907 3.806901 2.712864 0.000000 2.624857 2.151462 3.652179 2.868960 4.199894 3.338842 1.100880 3.414420 2.225570 4.327589 2.715952 4.441174 4.659651 5.516841 5.850296 6.552396 6.708480 3.335450 5.001704 4.661696 4.195218 3.830038 1.789576 0.000000 6.125279 3.035780 5.966765 4.423981 4.930934 2.208520 3.275700 1.103274 2.210548 5.503322 5.477587 7.085271 7.929883 7.642243 9.126803 8.883379 9.570901 4.871593 5.883975 4.408423 2.398878 3.043570 3.944323 4.077015 0.000000 6.094173 3.281484 6.500006 4.487160 5.299901 2.201059 3.156188 1.104067 2.227331 6.218159 5.664459 7.733115 8.406408 8.536838 9.701047 9.816519 10.356151 4.520006 6.057981 4.890528 2.846235 2.354882 3.300842 4.175299 1.779970 0.000000 5.184512 3.329226 6.122008 4.596606 5.825903 3.316031 2.204521 2.236126 1.103702 6.356882 5.167575 7.077763 7.415597 8.014094 8.584952 9.106350 9.375498 4.753644 6.665209 5.821640 4.268061 3.672784 2.432539 2.761793 2.910388 2.412190 0.000000 4.964602 2.836171 5.273055 4.252400 5.206358 3.135142 2.180821 2.204200 1.103516 5.381174 4.681045 6.105049 6.627288 6.810900 7.707241 7.868245 8.283722 4.816251 6.211610 5.160574 3.800985 3.962290 3.082555 2.432332 2.345269 3.014386 1.785163 0.000000 4.178711 3.108800 2.138647 2.923931 2.206894 3.976122 4.296760 4.949803 5.019437 1.106440 2.999440 2.953797 4.300486 3.030543 5.332950 4.387127 5.385792 3.992795 3.083274 2.442717 3.670933 4.741279 5.095600 4.269854 4.964749 5.962768 6.091185 4.870409 0.000000 4.386918 4.216659 2.137464 3.373808 2.213995 5.056473 5.440019 6.308778 6.434866 1.103768 3.239279 2.762506 4.102578 2.746850 5.066382 4.061104 5.066422 4.184917 2.411354 2.764836 4.717513 5.525989 5.990306 5.397394 6.472493 7.216295 7.456613 6.458522 1.800459 0.000000 2.170106 5.000341 2.719158 4.261021 4.858106 6.456117 4.989234 7.232771 6.373569 4.197228 2.714570 2.177749 1.091185 3.441307 2.181164 3.919890 3.450876 4.690527 5.059431 5.889446 6.926531 6.754568 5.195282 4.209026 7.798892 8.055150 6.953496 6.412384 4.735061 4.606260 0.000000 4.956294 5.262432 2.698810 4.772122 4.077463 6.353889 6.168757 7.273111 7.055274 2.539910 4.087121 2.193195 3.452864 1.093980 3.909517 2.163370 3.434218 5.744896 4.505499 4.607565 6.122686 7.048689 6.915223 5.774595 7.288526 8.313119 8.059219 6.757242 2.459548 2.214501 4.355258 0.000000 4.651617 7.267946 4.648669 6.628756 6.981251 8.749512 7.231856 9.425792 8.466586 5.963768 5.091386 3.439180 2.163335 3.911733 1.095933 3.431454 2.179034 7.153187 7.159361 7.973359 9.130661 9.161779 7.549852 6.315764 9.856486 10.320230 9.029646 8.285134 6.338613 6.080810 2.498947 5.005430 0.000000 6.429637 7.437782 4.627888 6.954030 6.448859 8.660162 8.078297 9.443855 8.979439 4.930408 5.925724 3.446667 3.924585 2.168207 3.432969 1.095884 2.179813 7.868721 6.764503 7.066085 8.523341 9.364656 8.807783 7.440582 9.446536 10.508576 9.894267 8.545901 4.872703 4.537853 5.015695 2.475494 4.344096 0.000000 6.341334 8.268444 5.372500 7.706959 7.621187 9.678389 8.536020 10.381017 9.597607 6.260747 6.330538 3.945563 3.451814 3.445611 2.185022 2.182647 1.095202 8.456265 7.854029 8.461123 9.806715 10.269394 9.093545 7.683773 10.575769 11.393502 10.332199 9.219487 6.413291 6.076518 4.356043 4.336655 2.518149 2.518345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18N2O</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="-0.034989"
                                 y3="-1.45526"
                                 z3="-1.465171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.328426"
                                 y3="0.084703"
                                 z3="0.090108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.824965"
                                 y3="0.523886"
                                 z3="-0.393716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.473014"
                                 y3="0.49764"
                                 z3="-1.051629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.999389"
                                 y3="1.961585"
                                 z3="-0.910753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.66958"
                                 y3="0.743296"
                                 z3="0.096833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.633163"
                                 y3="-1.377451"
                                 z3="0.159962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.514688"
                                 y3="-0.100866"
                                 z3="1.092629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.730566"
                                 y3="-1.446029"
                                 z3="1.244213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.267448"
                                 y3="1.855329"
                                 z3="-0.032182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.136887"
                                 y3="-0.286027"
                                 z3="-1.018117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.153312"
                                 y3="0.149374"
                                 z3="-0.030204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.746424"
                                 y3="-1.054211"
                                 z3="-0.508916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.908533"
                                 y3="0.997503"
                                 z3="0.828046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.065055"
                                 y3="-1.382899"
                                 z3="-0.133748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.22723"
                                 y3="0.653512"
                                 z3="1.191882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.817927"
                                 y3="-0.537193"
                                 z3="0.713446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.976039"
                                 y3="0.303185"
                                 z3="-2.030098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.734224"
                                 y3="2.362108"
                                 z3="-1.905931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.756592"
                                 y3="2.622083"
                                 z3="-0.461292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.593698"
                                 y3="1.801906"
                                 z3="0.399847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.131737"
                                 y3="0.712774"
                                 z3="-0.92333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.016719"
                                 y3="-1.758153"
                                 z3="-0.818993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.731497"
                                 y3="-1.957344"
                                 z3="0.410279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.609526"
                                 y3="0.407879"
                                 z3="2.0670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.534459"
                                 y3="-0.258307"
                                 z3="0.699889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.375289"
                                 y3="-2.332528"
                                 z3="1.115336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.265485"
                                 y3="-1.505969"
                                 z3="2.24314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.019035"
                                 y3="1.885007"
                                 z3="1.045603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.000462"
                                 y3="2.649667"
                                 z3="-0.255839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.167388"
                                 y3="-1.714311"
                                 z3="-1.156735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.471568"
                                 y3="1.917032"
                                 z3="1.228447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.50652"
                                 y3="-2.312016"
                                 z3="-0.511796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.790555"
                                 y3="1.319331"
                                 z3="1.855442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.842198"
                                 y3="-0.801756"
                                 z3="0.996896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O/c17-14-13(15-9-4-5-10-15)8-11-16(14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,8,9,13,14,5,6,7,10,12,4,11,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,14.3,17.1/rA:35O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7s8;s3s5;s1s3s4;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0810886 0.2393667 0.2257396</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= 9591 NPrTT= 48616 LenC2= 8700 LenP2D= 28522.</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= 206 RedAO= T EigKep= 8.37D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35.</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">-727.727376723360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.660881049222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066495674138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.920103963347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259222914125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-727.962809737327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042705773980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.040572985172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077763247844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.044639681623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004066696451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.044989823505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350141882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045108820930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118997426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045113427025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004606095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045319931911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206504886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045320379043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045320349075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045320533621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045320546839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045320547376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045320547552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-728.045320547564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-728.045320548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.243535634886e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.074420149099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.431756976273e+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=231886693.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148744 IEndB=      148744 NGot=   939524096 MDV=   712072172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072172 LenY=   712029295</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=  21321 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523536 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=231748254.</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= 21321 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 3.38D+02 1.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 8.01D+01 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 3.01D-01 6.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 1.07D-04 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 1.64D-08 1.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 1.54D-12 8.57D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 6.88D-16 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 488 with 108 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 164.68 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">222.382 8.178 150.482 -18.658 14.630 121.171</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">341.334 10.702 294.029 -54.148 61.308 222.956</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">PT2423.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Aug  9 21:35:33 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.73964 -14.04671 -13.99189 -9.99936 -9.95090 -9.94444 -9.93913 -9.91887 -9.91230 -9.90782 -9.90631 -9.90597 -9.90242 -9.90053 -9.89557 -9.89436 -9.88977 -0.95294 -0.87946 -0.84674 -0.77490 -0.73435 -0.69201 -0.67581 -0.66362 -0.64986 -0.63894 -0.57323 -0.56615 -0.53674 -0.51932 -0.50926 -0.49892 -0.46583 -0.45619 -0.44050 -0.43070 -0.42338 -0.40874 -0.39941 -0.38637 -0.37925 -0.37302 -0.36616 -0.36062 -0.34957 -0.34732 -0.34353 -0.32338 -0.32217 -0.31845 -0.31184 -0.30435 -0.30000 -0.29661 -0.29414 -0.27507 -0.25834 -0.22376 -0.20218 -0.19172 -0.16874</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.05293 -0.03474 -0.00488 0.06800 0.07347 0.08359 0.09212 0.09832 0.10147 0.10621 0.10893 0.11312 0.11984 0.13275 0.13516 0.13781 0.14193 0.14736 0.15637 0.15971 0.16541 0.17125 0.17577 0.17845 0.19175 0.20013 0.20530 0.21814 0.22119 0.22216 0.23170 0.23297 0.24351 0.25035 0.25654 0.26275 0.27317 0.27737 0.28511 0.28957 0.29464 0.29570 0.30481 0.31484 0.31704 0.32608 0.32960 0.33895 0.34840 0.35550 0.36091 0.36431 0.37239 0.37479 0.38295 0.38838 0.39754 0.40379 0.40519 0.41462 0.41788 0.42417 0.43252 0.43862 0.44972 0.45158 0.47201 0.47869 0.48218 0.48882 0.49290 0.50771 0.51971 0.54382 0.55305 0.57066 0.57631 0.60652 0.62368 0.63627 0.63777 0.65950 0.69267 0.71265 0.72829 0.76308 0.79184 0.82131 0.83962 0.86871 0.89552 0.90002 0.91162 0.91517 0.92112 0.94369 0.95566 0.96027 0.97341 0.98243 0.99484 1.00265 1.03387 1.03517 1.05797 1.06521 1.08814 1.09425 1.10521 1.13036 1.13496 1.15878 1.17447 1.18023 1.20432 1.21802 1.23456 1.26584 1.30604 1.31119 1.38092 1.38801 1.49341 1.52406 1.53597 1.60408 1.76083 22.30463 22.44769 22.52639 22.54875 22.56132 22.56572 22.59218 22.60776 22.63637 22.64028 22.66519 22.68794 22.68989 22.77695 31.52875 31.55485 41.58481</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.248896 -0.121588 -0.219380 -0.193235 -0.499479 -0.366039 -0.343130 -0.441939 -0.450639 -0.389258 0.140988 0.438517 -0.349068 -0.368329 -0.226446 -0.235659 -0.250369 0.241901 0.234531 0.232013 0.210840 0.184421 0.189529 0.249773 0.223244 0.214084 0.206562 0.226894 0.248473 0.237034 0.304738 0.242504 0.225976 0.223518 0.227912</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.248896 -0.121588 -0.219380 0.048666 -0.032935 0.029222 0.096172 -0.004611 -0.017183 0.096249 0.140988 0.438517 -0.044330 -0.125825 -0.000470 -0.012141 -0.022456</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">5.41147669e-01 1.26535702e+00 3.95164002e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                  <bond atomRefs2="a14 a32" order="S"/>
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                  <bond atomRefs2="a16 a17" order="S"/>
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                  <bond atomRefs2="a17 a35" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18N2O/c17-14-13(15-9-4-5-10-15)8-11-16(14)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
