<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000059238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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="N" id="a1" x3="2.0622" y3="0.1357" z3="0.2900"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.0673"
                        y3="-0.6774"
                        z3="-0.2409"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5790"
                        y3="2.3704"
                        z3="0.4733"/>
                  <atom elementType="C" id="a4" x3="0.1230" y3="1.2769" z3="1.2790"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4179"
                        y3="1.8732"
                        z3="-0.7076"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.2606"
                        y3="-0.6907"
                        z3="-0.4454"/>
                  <atom elementType="C" id="a7" x3="0.6931" y3="0.1774" z3="0.3912"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7358"
                        y3="-0.8266"
                        z3="-0.5230"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.1746"
                        y3="0.6091"
                        z3="-0.3910"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4721"
                        y3="-0.5923"
                        z3="-0.1546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.7342"
                        y3="-0.9131"
                        z3="0.9914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.7316"
                        y3="0.6772"
                        z3="-0.9444"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5741"
                        y3="0.6220"
                        z3="-0.3180"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1934"
                        y3="-1.7595"
                        z3="0.1272"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2756"
                        y3="-0.5464"
                        z3="-0.0238"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.5866"
                        y3="-1.7359"
                        z3="0.1967"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1653"
                        y3="3.0803"
                        z3="0.0917"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2199"
                        y3="2.9382"
                        z3="1.1599"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.5742"
                        y3="0.8198"
                        z3="1.9921"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.9196"
                        y3="1.7264"
                        z3="1.8829"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7718"
                        y3="1.6856"
                        z3="-1.5753"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1036"
                        y3="2.6699"
                        z3="-1.0214"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.7058"
                        y3="-1.4643"
                        z3="-1.0832"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4223"
                        y3="-0.7127"
                        z3="-1.5682"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.4536"
                        y3="-1.8404"
                        z3="-0.2123"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6161"
                        y3="0.8255"
                        z3="0.7879"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3802"
                        y3="-1.8760"
                        z3="1.3748"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3930"
                        y3="-0.1280"
                        z3="1.6736"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.8291"
                        y3="-0.9258"
                        z3="1.0312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3895"
                        y3="1.4970"
                        z3="-0.3049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.3693"
                        y3="0.8642"
                        z3="-1.9608"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.8262"
                        y3="0.7160"
                        z3="-0.9702"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.1268"
                        y3="1.5421"
                        z3="-0.4898"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.6701"
                        y3="-2.6975"
                        z3="0.2973"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.3602"
                        y3="-0.5289"
                        z3="0.0307"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.1337"
                        y3="-2.6470"
                        z3="0.4211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H20N2/c1-11(2)10-15-14-9-5-7-12-6-3-4-8-13(12)16-14/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,3,13,5,14,4,8,6,9,10,7,1,2/E:(1,2)/CRV:3.3,4.3,6.3,8.3,12.3,13.3,14.3,16.2/rA:36NN2CCCCC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s4;s1s6;s5;s2s9;s6;s6;s9;s10;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s8;s8;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/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-13076.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=000059238.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">000059238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 8 26 7 10 4 5 17 18 7 19 20 9 21 22 8 11 12 23 24 25 10 13 14 27 28 29 30 31 32 15 33 16 34 16 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3735 1.4285 1.0152 1.3071 1.41 1.529 1.5315 1.0971 1.0975 1.5238 1.0971 1.096 1.5069 1.098 1.097 1.5328 1.5291 1.5304 1.097 1.0971 1.0973 1.4116 1.4015 1.4007 1.0952 1.0946 1.0957 1.0946 1.0951 1.0956 1.3942 1.087 1.3951 1.0875 1.3922 1.0861 1.0862</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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 7 8 7 4 4 4 5 5 17 3 3 3 7 7 19 3 3 3 9 9 21 8 8 8 11 11 12 1 1 2 1 1 1 6 6 24 5 5 10 2 2 9 6 6 6 27 27 28 6 6 6 30 30 31 9 9 15 10 10 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">8 26 26 10 5 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 11 12 23 12 23 23 2 4 4 6 24 25 24 25 25 10 13 13 9 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 16 35 35 15 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">122.1688 119.152 118.658 120.6995 115.1911 109.5477 107.9661 108.2701 109.297 106.2012 112.383 110.4099 109.3134 108.4107 110.182 105.9396 112.6685 110.0293 109.0979 108.554 110.8213 105.4175 110.0464 111.6481 108.1648 109.9418 108.5444 108.4121 121.6291 115.9613 122.4095 112.3665 109.7248 109.875 108.8612 108.8703 106.989 119.9483 120.3096 119.7396 122.4741 118.3634 119.1176 110.8977 112.6281 110.2011 108.1594 107.4626 107.2868 112.5053 110.6977 110.2933 108.1171 107.4274 107.6155 120.3796 120.4848 119.1357 120.6745 120.1598 119.1656 120.0284 119.9695 120.0018 120.0512 119.9404 120.0083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">8 8 26 26 7 7 7 26 26 26 10 10 7 7 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 19 19 20 20 3 3 21 21 22 22 11 11 11 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 11 11 11 23 23 23 5 5 13 13 5 5 10 10 2 2 9 9 9 9 33 33 10 10 34 34 13 13 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">7 7 7 7 8 8 8 8 8 8 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">2 4 2 4 6 24 25 6 24 25 1 4 9 14 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 1 2 1 2 1 2 10 13 10 13 10 13 1 24 25 1 24 25 1 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 14 2 14 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">0.9266 -178.9841 179.2287 -0.6819 -178.6649 60.0765 -57.2896 3.0248 -118.2338 124.4001 -178.1151 1.7897 50.6243 -131.8381 40.0355 -81.1409 162.6981 -82.2843 156.5393 40.3783 162.4774 41.3009 -74.8601 39.5159 -81.7689 163.0381 162.5185 41.2336 -73.9594 -82.2101 156.505 41.312 109.2337 -70.6762 -128.4513 51.6388 -12.9379 167.1522 -66.5778 112.8501 55.5432 -125.0289 170.8623 -9.7097 60.9998 -177.2484 -60.9484 -61.3737 60.3781 176.6781 179.426 -58.8222 57.4778 54.948 -66.4234 173.8137 178.3241 56.9527 -62.8102 -63.2444 175.3842 55.6213 65.4968 -55.5915 -174.5795 -56.9367 -178.0249 62.9871 -175.4496 63.4621 -55.5259 -1.9527 -179.4724 178.6161 1.0964 -179.9324 0.0676 -0.5032 179.4967 -178.6907 1.4613 -1.0686 179.0834 -0.1384 -179.9745 179.8616 0.0255 0.4362 -179.6856 -179.7143 0.1638 0.1762 -179.7018 -179.9878 0.1342</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8466 LenP2D= 27748.</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= 200 RedAO= T EigKep= 6.59D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 25 out of a maximum of 209</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="102">0.00103 0.00236 0.00358 0.00440 0.00452 0.00506 0.01015 0.01376 0.01576 0.01788 0.01865 0.02063 0.02114 0.02117 0.02151 0.02172 0.02180 0.02184 0.02654 0.03508 0.03834 0.04190 0.04669 0.04760 0.04930 0.04982 0.05199 0.05275 0.05426 0.05503 0.05525 0.05598 0.05731 0.06410 0.08060 0.08216 0.09348 0.09585 0.09822 0.11492 0.12304 0.13001 0.15546 0.15653 0.15869 0.15897 0.15994 0.15999 0.16002 0.16027 0.16070 0.16097 0.16271 0.17219 0.17882 0.18790 0.19781 0.21962 0.22219 0.22325 0.22708 0.23860 0.24422 0.24756 0.25186 0.27534 0.28419 0.29442 0.29548 0.29998 0.31335 0.33347 0.33863 0.33884 0.33967 0.33975 0.34012 0.34040 0.34051 0.34130 0.34141 0.34193 0.34233 0.34364 0.34567 0.34777 0.35124 0.35168 0.35255 0.35370 0.36008 0.39373 0.40770 0.41749 0.41966 0.44464 0.45362 0.45941 0.46510 0.48243 0.50504 0.61221</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.72077838D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195832 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000064 0.00000064</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.62007 2.77902 1.92589 2.49706 2.67971 2.94172 2.93816 2.09311 2.09227 2.88744 2.09039 2.09180 2.87707 2.09652 2.08927 2.93966 2.92001 2.92556 2.09952 2.09689 2.08513 2.71487 2.67251 2.68691 2.08730 2.08970 2.08990 2.09344 2.09199 2.08884 2.67295 2.07468 2.66474 2.06966 2.67436 2.07043 2.07168 2.16427 2.05102 2.06765 2.10797 1.95419 1.92574 1.88590 1.90062 1.92513 1.87048 1.96668 1.89082 1.92308 1.86714 1.94072 1.87137 1.99512 1.88231 1.90508 1.88941 1.92043 1.86681 1.94632 1.95136 1.84345 1.94351 1.89239 1.88193 2.09640 2.02804 2.15844 1.99040 1.90247 1.85212 1.90475 1.91923 1.89222 2.08240 2.12230 2.07683 2.14012 2.06183 2.07949 1.93983 1.92955 1.93674 1.87418 1.89478 1.88671 1.93905 1.94783 1.93455 1.89014 1.86821 1.88108 2.12066 2.07365 2.08886 2.11035 2.05864 2.11419 2.08250 2.09873 2.10185 2.09594 2.09041 2.09682 0.03942 -3.12808 -3.07774 0.03794 -1.92982 2.22014 0.18557 1.18712 -0.94610 -2.98068 -3.04273 0.12679 0.77778 -2.42798 0.68493 -1.37736 2.86361 -1.43500 2.78589 0.74368 2.80841 0.74612 -1.29609 0.72566 -1.37635 2.88460 2.85998 0.75797 -1.26426 -1.37514 2.80604 0.78381 1.86705 -1.30146 -2.33999 0.77468 -0.30196 2.81271 -1.22142 1.98250 0.87663 -2.20263 2.91109 -0.16817 1.10042 -3.05080 -0.97729 -1.08825 1.04372 3.11723 -3.13057 -0.99860 1.07491 0.99501 -1.08457 3.10534 -3.09516 1.10845 -0.98483 -1.02743 -3.10701 1.08289 1.16211 -0.94935 -3.04621 -1.02810 -3.13957 1.04676 -3.10210 1.06962 -1.02724 0.02140 -3.05540 3.10230 0.02549 3.08220 -0.05207 0.00275 -3.13152 -3.11606 0.02646 -0.03635 3.10617 -0.02072 3.13653 3.11349 -0.01245 0.01856 -3.13011 -3.12399 0.01053 0.01006 -3.12443 3.13597 0.00147</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">0.00006 0.00007 0.00000 -0.00005 0.00004 0.00006 -0.00003 0.00004 0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00001 0.00001 -0.00010 0.00000 0.00000 0.00003 0.00000 0.00013 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00009 -0.00012 0.00006 0.00003 0.00006 -0.00006 -0.00008 0.00005 0.00002 0.00000 -0.00008 0.00005 0.00001 -0.00005 0.00009 -0.00001 -0.00002 -0.00003 -0.00008 -0.00001 0.00007 0.00008 -0.00009 0.00011 -0.00006 -0.00008 0.00002 0.00011 -0.00004 -0.00002 0.00006 -0.00001 -0.00009 0.00002 0.00032 -0.00007 -0.00019 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00008 -0.00009 -0.00002 0.00014 -0.00001 -0.00010 -0.00017 0.00007 0.00000 -0.00001 0.00020 -0.00009 -0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00117 0.00076 -0.00096 -0.00137 -0.00220 -0.00254 -0.00228 -0.00006 -0.00039 -0.00013 -0.00043 0.00001 0.00000 0.00002 -0.00012 -0.00005 -0.00007 -0.00019 -0.00011 -0.00013 -0.00011 -0.00003 -0.00005 0.00011 0.00016 0.00012 0.00011 0.00015 0.00012 0.00015 0.00019 0.00016 0.00051 0.00009 0.00050 0.00008 0.00050 0.00008 -0.00009 -0.00002 -0.00015 -0.00008 -0.00002 0.00005 0.00013 0.00024 0.00016 0.00022 0.00033 0.00025 0.00007 0.00018 0.00010 0.00074 0.00058 0.00078 0.00076 0.00059 0.00079 0.00085 0.00069 0.00088 0.00068 0.00076 0.00082 0.00078 0.00086 0.00092 0.00074 0.00082 0.00088 0.00006 0.00003 -0.00001 -0.00003 -0.00003 -0.00011 0.00004 -0.00004 0.00002 -0.00001 0.00004 0.00001 -0.00005 -0.00002 0.00003 0.00005 -0.00005 -0.00001 -0.00002 0.00002 0.00005 0.00001 0.00003 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">0.00005 0.00002 0.00000 -0.00002 0.00012 0.00007 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00020 0.00007 0.00002 0.00000 0.00002 0.00008 -0.00004 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00003 0.00003 -0.00005 0.00012 -0.00011 0.00000 0.00001 0.00001 -0.00004 -0.00011 0.00009 -0.00001 -0.00003 0.00007 0.00000 -0.00008 0.00002 -0.00008 0.00003 0.00006 0.00006 -0.00009 0.00018 0.00004 -0.00023 -0.00002 0.00015 0.00004 -0.00007 0.00002 -0.00007 -0.00001 -0.00002 0.00042 0.00007 -0.00042 -0.00005 0.00003 0.00002 -0.00005 0.00002 0.00001 0.00018 -0.00017 -0.00003 0.00009 0.00002 -0.00009 -0.00025 0.00010 0.00000 0.00001 0.00025 -0.00009 -0.00002 -0.00004 0.00006 -0.00003 0.00002 0.00002 -0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00108 0.00086 -0.00144 -0.00166 -0.00313 -0.00361 -0.00311 -0.00059 -0.00107 -0.00056 -0.00056 -0.00032 0.00039 0.00017 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00008 0.00012 0.00008 0.00004 0.00004 0.00000 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00009 0.00043 0.00020 0.00046 0.00023 0.00048 0.00025 0.00000 0.00005 -0.00002 0.00004 0.00011 0.00016 -0.00008 0.00017 -0.00005 0.00016 0.00041 0.00018 -0.00013 0.00012 -0.00011 0.00030 0.00018 0.00042 0.00028 0.00017 0.00041 0.00031 0.00020 0.00044 0.00055 0.00065 0.00071 0.00072 0.00081 0.00087 0.00079 0.00088 0.00094 -0.00012 0.00010 -0.00018 0.00004 -0.00009 -0.00002 -0.00003 0.00004 0.00016 0.00014 -0.00006 -0.00008 0.00004 0.00007 -0.00004 -0.00001 0.00006 0.00000 0.00008 0.00002 -0.00005 0.00001 -0.00008 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.62012 2.77904 1.92590 2.49704 2.67983 2.94178 2.93814 2.09313 2.09230 2.88744 2.09040 2.09179 2.87704 2.09651 2.08926 2.93946 2.92009 2.92558 2.09952 2.09692 2.08522 2.71483 2.67251 2.68690 2.08725 2.08972 2.08993 2.09338 2.09201 2.08881 2.67295 2.07468 2.66475 2.06966 2.67436 2.07043 2.07169 2.16432 2.05099 2.06768 2.10792 1.95431 1.92563 1.88590 1.90064 1.92514 1.87044 1.96657 1.89091 1.92307 1.86711 1.94079 1.87137 1.99504 1.88233 1.90500 1.88944 1.92050 1.86687 1.94623 1.95154 1.84349 1.94328 1.89236 1.88208 2.09643 2.02797 2.15846 1.99033 1.90246 1.85210 1.90517 1.91929 1.89180 2.08235 2.12233 2.07686 2.14007 2.06185 2.07950 1.94000 1.92938 1.93671 1.87426 1.89481 1.88662 1.93880 1.94793 1.93455 1.89014 1.86846 1.88098 2.12064 2.07361 2.08892 2.11032 2.05865 2.11421 2.08248 2.09877 2.10182 2.09597 2.09041 2.09678 0.04050 -3.12722 -3.07918 0.03628 -1.93296 2.21653 0.18246 1.18653 -0.94717 -2.98124 -3.04329 0.12647 0.77817 -2.42781 0.68491 -1.37734 2.86360 -1.43504 2.78590 0.74365 2.80849 0.74624 -1.29601 0.72569 -1.37631 2.88460 2.85997 0.75796 -1.26431 -1.37519 2.80599 0.78372 1.86749 -1.30126 -2.33953 0.77491 -0.30148 2.81296 -1.22143 1.98255 0.87661 -2.20259 2.91119 -0.16801 1.10034 -3.05063 -0.97734 -1.08809 1.04412 3.11741 -3.13070 -0.99849 1.07480 0.99530 -1.08439 3.10576 -3.09488 1.10862 -0.98442 -1.02712 -3.10681 1.08334 1.16267 -0.94870 -3.04550 -1.02739 -3.13876 1.04763 -3.10131 1.07051 -1.02630 0.02128 -3.05530 3.10212 0.02554 3.08211 -0.05208 0.00271 -3.13148 -3.11590 0.02660 -0.03640 3.10610 -0.02068 3.13660 3.11345 -0.01246 0.01862 -3.13011 -3.12391 0.01055 0.01001 -3.12442 3.13589 0.00146</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">0.000042 0.000010 0.008942 0.001958</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">-9.252271e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 8 26 7 10 4 5 17 18 7 19 20 9 21 22 8 11 12 23 24 25 10 13 14 27 28 29 30 31 32 15 33 16 34 16 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3865 1.4706 1.0191 1.3214 1.418 1.5567 1.5548 1.1076 1.1072 1.528 1.1062 1.1069 1.5225 1.1094 1.1056 1.5556 1.5452 1.5481 1.111 1.1096 1.1034 1.4366 1.4142 1.4219 1.1045 1.1058 1.1059 1.1078 1.107 1.1054 1.4145 1.0979 1.4101 1.0952 1.4152 1.0956 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 7 8 7 4 4 4 5 5 17 3 3 3 7 7 19 3 3 3 9 9 21 8 8 8 11 11 12 1 1 2 1 1 1 6 6 24 5 5 10 2 2 9 6 6 6 27 27 28 6 6 6 30 30 31 9 9 15 10 10 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">8 26 26 10 5 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 11 12 23 12 23 23 2 4 4 6 24 25 24 25 25 10 13 13 9 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 16 35 35 15 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">124.0033 117.5149 118.4675 120.7778 111.9667 110.3369 108.0544 108.8976 110.3017 107.1708 112.6823 108.3359 110.1846 106.979 111.1948 107.2217 114.3118 107.8485 109.1528 108.2552 110.0328 106.9606 111.5159 111.8048 105.6221 111.3548 108.426 107.8267 120.1147 116.1979 123.6694 114.0416 109.0032 106.1188 109.1342 109.9636 108.4165 119.3128 121.5989 118.9939 122.6196 118.134 119.1461 111.144 110.5551 110.9669 107.3824 108.5631 108.1006 111.0994 111.6025 110.8417 108.2968 107.0404 107.7777 121.5047 118.8113 119.6827 120.9144 117.9514 121.1342 119.3183 120.2482 120.4274 120.0887 119.7714 120.1387</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">8 8 26 26 7 7 7 26 26 26 10 10 7 7 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 19 19 20 20 3 3 21 21 22 22 11 11 11 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 11 11 11 23 23 23 5 5 13 13 5 5 10 10 2 2 9 9 9 9 33 33 10 10 34 34 13 13 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">7 7 7 7 8 8 8 8 8 8 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">2 4 2 4 6 24 25 6 24 25 1 4 9 14 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 1 2 1 2 1 2 10 13 10 13 10 13 1 24 25 1 24 25 1 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 14 2 14 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">2.2583 -179.2258 -176.3418 2.1741 -110.5708 127.2047 10.6322 68.0169 -54.2076 -170.7802 -174.3354 7.2647 44.5635 -139.1131 39.2433 -78.9172 164.0726 -82.2196 159.6199 42.6096 160.9101 42.7496 -74.2606 41.5771 -78.8592 165.2756 163.865 43.4287 -72.4365 -78.7897 160.774 44.9088 106.9741 -74.5685 -134.0717 44.3857 -17.3011 161.1563 -69.9825 113.589 50.2272 -126.2013 166.7929 -9.6356 63.0494 -174.798 -55.9947 -62.3519 59.8007 178.604 -179.3683 -57.2157 61.5876 57.0098 -62.1414 177.9227 -177.3396 63.5092 -56.4267 -58.8675 -178.0187 62.0453 66.5842 -54.3939 -174.535 -58.906 -179.8841 59.9748 -177.737 61.2848 -58.8562 1.2262 -175.0616 177.7485 1.4607 176.5971 -2.9831 0.1575 -179.4227 -178.537 1.5161 -2.0824 177.9707 -1.1869 179.7101 178.3897 -0.7132 1.0632 -179.3419 -178.9916 0.6033 0.5765 -179.0169 179.6778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N" id="a1" x3="2.0622" y3="0.1357" z3="0.2900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.0673"
                                 y3="-0.6774"
                                 z3="-0.2409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5790"
                                 y3="2.3704"
                                 z3="0.4733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.1230" y3="1.2769" z3="1.2790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4179"
                                 y3="1.8732"
                                 z3="-0.7076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.2606"
                                 y3="-0.6907"
                                 z3="-0.4454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.6931" y3="0.1774" z3="0.3912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.7358"
                                 y3="-0.8266"
                                 z3="-0.5230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.1746"
                                 y3="0.6091"
                                 z3="-0.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4721"
                                 y3="-0.5923"
                                 z3="-0.1546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.7342"
                                 y3="-0.9131"
                                 z3="0.9914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.7316"
                                 y3="0.6772"
                                 z3="-0.9444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.5741"
                                 y3="0.6220"
                                 z3="-0.3180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1934"
                                 y3="-1.7595"
                                 z3="0.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2756"
                                 y3="-0.5464"
                                 z3="-0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.5866"
                                 y3="-1.7359"
                                 z3="0.1967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.1653"
                                 y3="3.0803"
                                 z3="0.0917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2199"
                                 y3="2.9382"
                                 z3="1.1599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.5742"
                                 y3="0.8198"
                                 z3="1.9921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.9196"
                                 y3="1.7264"
                                 z3="1.8829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.7718"
                                 y3="1.6856"
                                 z3="-1.5753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1036"
                                 y3="2.6699"
                                 z3="-1.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.7058"
                                 y3="-1.4643"
                                 z3="-1.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4223"
                                 y3="-0.7127"
                                 z3="-1.5682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.4536"
                                 y3="-1.8404"
                                 z3="-0.2123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.6161"
                                 y3="0.8255"
                                 z3="0.7879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.3802"
                                 y3="-1.8760"
                                 z3="1.3748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.3930"
                                 y3="-0.1280"
                                 z3="1.6736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.8291"
                                 y3="-0.9258"
                                 z3="1.0312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.3895"
                                 y3="1.4970"
                                 z3="-0.3049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.3693"
                                 y3="0.8642"
                                 z3="-1.9608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.8262"
                                 y3="0.7160"
                                 z3="-0.9702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.1268"
                                 y3="1.5421"
                                 z3="-0.4898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.6701"
                                 y3="-2.6975"
                                 z3="0.2973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.3602"
                                 y3="-0.5289"
                                 z3="0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.1337"
                                 y3="-2.6470"
                                 z3="0.4211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2/c1-11(2)10-15-14-9-5-7-12-6-3-4-8-13(12)16-14/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,3,13,5,14,4,8,6,9,10,7,1,2/E:(1,2)/CRV:3.3,4.3,6.3,8.3,12.3,13.3,14.3,16.2/rA:36NN2CCCCC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s4;s1s6;s5;s2s9;s6;s6;s9;s10;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s8;s8;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.340461 0.000000 3.464595 3.171908 0.000000 2.457835 2.483062 1.528953 0.000000 4.015621 2.923609 1.531498 2.583897 0.000000 2.461039 4.332749 5.799661 4.895379 6.236000 0.000000 1.373468 1.307074 2.536578 1.523845 2.922229 3.765708 0.000000 1.428540 2.821207 4.711828 3.807708 4.957441 1.532810 2.452835 0.000000 4.317215 2.473525 2.528860 2.917846 1.506911 6.565382 3.003649 5.117684 0.000000 3.635785 1.410019 3.157448 2.844901 2.527338 5.740914 2.361869 4.230489 1.411649 0.000000 2.954916 4.962713 6.267367 5.112923 6.964079 1.529102 4.228465 2.508883 7.208304 6.319366 0.000000 2.990428 5.035801 5.751458 5.151926 6.269198 1.530357 4.282886 2.534208 6.928671 6.381325 2.505271 0.000000 5.689818 3.740592 3.557201 4.080178 2.523190 7.944931 4.348520 6.477291 1.401462 2.433029 8.549790 8.329470 0.000000 4.661375 2.413864 4.447713 3.988995 3.807204 6.566911 3.486138 5.058663 2.424696 1.400729 7.032416 7.418993 2.788562 0.000000 6.382119 4.215932 4.734943 4.936537 3.806376 8.547823 5.038263 7.034731 2.425741 2.806925 9.074227 9.136430 1.394207 2.414533 0.000000 5.951515 3.700998 5.097437 4.899946 4.306579 7.942499 4.691948 6.427872 2.799671 2.429474 8.399063 8.735995 2.413455 1.395132 1.392211 0.000000 3.508308 3.779555 1.097068 2.159565 2.145342 5.592888 2.965654 4.716905 3.437290 4.028614 6.134456 5.263030 4.493796 5.384087 5.734796 6.106027 0.000000 4.402603 4.045156 1.097529 2.139505 2.158932 6.766224 3.445647 5.714318 2.956594 3.775705 7.093110 6.705263 3.618180 4.907398 4.783397 5.326935 1.754999 0.000000 3.211813 2.735844 2.170515 1.097060 3.018255 5.621237 2.140469 4.471293 2.878340 2.721869 5.673046 6.065878 3.791449 3.571057 4.430657 4.339311 3.044379 2.365820 0.000000 2.524518 3.356002 2.155808 1.096046 3.492298 4.735571 2.162377 3.950284 3.999132 3.904869 4.723654 4.860637 5.124158 4.992469 5.982577 5.927616 2.368631 2.562937 1.750796 0.000000 3.730025 2.803696 2.168614 3.019061 1.097972 5.678779 2.878840 4.440917 2.128207 2.774462 6.607362 5.630481 3.250374 4.097337 4.434590 4.771765 2.366904 3.041565 3.676275 3.849889 0.000000 5.049339 3.995011 2.155976 3.491423 1.096989 7.220003 4.003689 5.991136 2.156233 3.433960 7.977767 7.120164 2.617448 4.576782 4.007166 4.805635 2.560337 2.368751 3.852677 4.297079 1.746237 0.000000 3.381464 4.910312 6.712431 5.839197 6.984245 1.097018 4.579388 2.145084 7.219282 6.307863 2.146763 2.146148 8.572918 7.010790 9.090127 8.394987 6.530691 7.715402 6.523265 5.771796 6.337834 7.966389 0.000000 2.074214 2.821539 4.762460 4.165554 4.708996 2.154184 2.760735 1.097132 4.925895 4.144769 3.454938 2.766553 6.269070 5.027411 6.875659 6.345762 4.715524 5.834143 4.899317 4.485243 3.994267 5.676684 2.452448 0.000000 2.076167 2.776387 5.234267 4.168121 5.387454 2.154390 2.745012 1.097252 5.239487 4.119733 2.740422 3.473264 6.512124 4.660087 6.855078 6.054933 5.435257 6.181630 4.593867 4.411925 4.969271 6.462625 2.443834 1.763846 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                  </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>
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                           <atom elementType="H"
                                 id="a20"
                                 x3="0.998482"
                                 y3="2.518998"
                                 z3="1.274014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.100184"
                                 y3="1.550766"
                                 z3="-1.773765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.581325"
                                 y3="2.355216"
                                 z3="-1.201162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.55613"
                                 y3="-1.401034"
                                 z3="-1.189808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.336941"
                                 y3="0.512607"
                                 z3="-2.085591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.18967"
                                 y3="-0.76626"
                                 z3="-1.565346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.623226"
                                 y3="1.784835"
                                 z3="-0.073703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8122"
                                 y3="-2.346125"
                                 z3="0.353273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.020198"
                                 y3="-0.96858"
                                 z3="1.46313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.364091"
                                 y3="-2.128078"
                                 z3="1.227884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.729647"
                                 y3="0.945947"
                                 z3="0.826041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.528359"
                                 y3="0.899078"
                                 z3="-0.781014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.002408"
                                 y3="-0.254155"
                                 z3="0.49958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.23918"
                                 y3="0.980284"
                                 z3="-0.145954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.825225"
                                 y3="-2.596152"
                                 z3="0.645633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.963299"
                                 y3="-1.233451"
                                 z3="0.789745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.249003"
                                 y3="-3.040118"
                                 z3="1.1773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2/c1-11(2)10-15-14-9-5-7-12-6-3-4-8-13(12)16-14/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,3,13,5,14,4,8,6,9,10,7,1,2/E:(1,2)/CRV:3.3,4.3,6.3,8.3,12.3,13.3,14.3,16.2/rA:36NN2CCCCC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s4;s1s6;s5;s2s9;s6;s6;s9;s10;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s8;s8;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.346662 0.000000 3.487610 3.258239 0.000000 2.475385 2.513853 1.556689 0.000000 3.976785 2.949558 1.554805 2.579040 0.000000 2.539005 3.873785 5.993490 4.816410 6.309208 0.000000 1.386481 1.321387 2.567569 1.527966 2.890893 3.574869 0.000000 1.470596 2.873266 4.788536 3.875928 4.967139 1.555603 2.522997 0.000000 4.320198 2.504231 2.585440 2.941378 1.522482 6.327141 3.004113 5.169035 0.000000 3.654173 1.418043 3.251984 2.898904 2.554130 5.252984 2.382137 4.285655 1.436647 0.000000 3.086493 3.675791 6.148077 4.786720 6.430244 1.545204 3.628977 2.563345 6.112288 4.861078 0.000000 3.087043 4.979539 6.436884 5.229650 7.063505 1.548138 4.320376 2.570161 7.285312 6.353373 2.554717 0.000000 5.715275 3.773784 3.640822 4.144266 2.564053 7.640704 4.373081 6.537894 1.414232 2.456350 7.288498 8.636286 0.000000 4.728313 2.435974 4.583192 4.105281 3.853857 5.838458 3.557624 5.139840 2.464825 1.421852 5.131641 7.059114 2.814826 0.000000 6.451107 4.266768 4.862250 5.052478 3.868747 8.051170 5.106359 7.127399 2.468081 2.850203 7.466341 9.160047 1.414462 2.447903 0.000000 6.029957 3.738461 5.242836 5.032191 4.367370 7.247354 4.771445 6.519364 2.846721 2.463788 6.497718 8.448244 2.442109 1.410121 1.415211 0.000000 3.537999 3.881771 1.107624 2.201950 2.181691 6.068720 3.012460 4.792740 3.502848 4.128993 6.481765 6.350063 4.580182 5.519149 5.860406 6.248576 0.000000 4.441060 4.119158 1.107183 2.171969 2.199507 6.913668 3.477902 5.803338 3.004380 3.860980 6.944128 7.272248 3.705118 5.042096 4.915066 5.477368 1.782350 0.000000 3.250344 2.709355 2.174939 1.106186 2.963313 5.300342 2.132015 4.551956 2.825910 2.708606 4.943702 5.785311 3.790708 3.645434 4.494891 4.431420 3.077031 2.374870 0.000000 2.571780 3.391516 2.199479 1.106931 3.520130 4.794274 2.186998 4.036316 4.037043 3.961666 4.869829 4.870238 5.200928 5.107418 6.105322 6.061804 2.443105 2.607807 1.781573 0.000000 3.595569 2.771334 2.169251 2.957455 1.109430 5.809804 2.770522 4.352896 2.146392 2.759126 6.135087 6.627721 3.298120 4.093444 4.486544 4.797018 2.384245 3.075415 3.579158 3.825027 0.000000 5.015342 4.022318 2.183510 3.512933 1.105594 7.375827 3.984259 5.991828 2.166451 3.459108 7.534262 8.096736 2.654085 4.616651 4.060125 4.858291 2.590328 2.435295 3.832303 4.355266 1.780110 0.000000 3.441522 4.543162 6.869764 5.790857 7.023838 1.111019 4.446964 2.141285 7.011622 5.896950 2.169625 2.164305 8.299652 6.381084 8.650244 7.782620 6.908490 7.841351 6.288634 5.839002 6.406873 8.065533 0.000000 2.111074 3.706077 5.160951 4.487221 5.332207 2.186954 3.267742 1.109627 5.775488 5.070135 3.513890 2.805530 7.162748 6.027077 7.871007 7.369723 4.934551 6.215410 5.317459 4.558612 4.567613 6.261253 2.439441 0.000000 2.069095 2.375460 4.859458 4.071095 4.699530 2.193053 2.562052 1.103405 4.688981 3.702780 2.778440 3.522656 5.986060 4.427757 6.465133 5.792450 5.009578 5.894721 4.627697 4.502646 4.029291 5.713023 2.478731 1.795100 0.000000 1.019139 3.246138 3.567303 2.574941 4.392080 2.928620 2.065562 2.151762 4.938786 4.445536 3.592615 2.940377 6.319379 5.568771 7.146526 6.819848 3.418247 4.417809 3.440161 2.234979 4.099852 5.355731 3.889932 2.485084 2.986813 0.000000 3.424303 3.314394 6.212329 4.956898 6.234073 2.199768 3.668663 2.802343 5.721202 4.366937 1.104550 3.520606 6.806213 4.429224 6.845363 5.777290 6.651615 7.029396 5.025020 5.273212 5.917499 7.321816 2.513084 3.794174 2.562151 4.157265 0.000000 2.788452 3.357367 5.485233 4.018227 5.936915 2.193260 3.115136 2.834796 5.613913 4.441429 1.105823 2.838174 6.766060 4.779521 6.983456 6.098629 5.897314 6.171333 4.059034 4.035629 5.813961 7.037267 3.095834 3.858453 3.146805 3.178165 1.781201 0.000000 4.103376 4.746662 7.171804 5.755285 7.510889 2.198567 4.692440 3.529223 7.148976 5.867672 1.105925 2.787824 8.278571 5.999686 8.365608 7.319176 7.500875 7.920435 5.840523 5.738011 7.238929 8.616206 2.531937 4.359744 3.792729 4.476117 1.794675 1.790482 0.000000 2.842280 4.834207 5.871702 4.597315 6.698009 2.204253 3.970825 2.888280 6.961731 6.128611 2.810884 1.107803 8.292628 6.899615 8.866380 8.240005 5.806098 6.599143 5.113974 4.073912 6.411843 7.716599 3.098722 3.256534 3.886113 2.439320 3.838991 2.644525 3.121656 0.000000 3.393236 5.483794 6.653720 5.633333 7.279217 2.210024 4.751791 2.798785 7.693877 6.885743 3.526358 1.107033 9.086340 7.720214 9.727487 9.109003 6.386680 7.533874 6.345658 5.231354 6.734080 8.250081 2.530387 2.579456 3.812528 3.118437 4.381264 3.849052 3.815084 1.795206 0.000000 4.119281 5.838650 7.446445 6.161606 8.080229 2.199147 5.270789 3.531319 8.201470 7.181240 2.814405 1.105365 9.516640 7.745341 9.940119 9.129506 7.405606 8.240603 6.609474 5.773162 7.672851 9.131364 2.502216 3.791536 4.366136 3.988107 3.817745 3.214406 2.593472 1.779534 1.787342 0.000000 6.402278 4.665496 3.816980 4.654354 2.762041 8.493633 5.095210 7.305596 2.168388 3.448171 8.239727 9.410850 1.097875 3.912540 2.178076 3.437101 4.647742 3.679497 4.379675 5.640661 3.581691 2.398413 9.171575 7.834444 6.811402 6.909786 7.812566 7.686728 9.250169 9.021408 9.788499 10.335892 0.000000 4.735016 2.619362 5.308415 4.573185 4.713843 5.355125 3.778839 4.907844 3.446646 2.163559 4.477575 6.649812 3.909687 1.095218 3.447873 2.187460 6.184331 5.846559 4.138389 5.466767 4.808952 5.568715 5.810004 5.869207 4.162515 5.621593 3.657711 4.254946 5.242816 6.590570 7.390534 7.219616 5.007254 0.000000 7.536161 5.362314 5.740416 6.033707 4.744811 9.135885 6.182900 8.221529 3.457066 3.945816 8.510527 10.245248 2.182298 3.442816 1.095624 2.184889 6.728719 5.656236 5.426558 7.061036 5.408059 4.745107 9.724518 8.956018 7.545176 8.210418 7.866825 8.016223 9.380434 9.935004 10.820806 11.013171 2.510080 4.359057 0.000000 6.889722 4.608872 6.311241 6.006055 5.463308 7.848609 5.689020 7.269817 3.942985 3.453120 6.954880 9.093468 3.438658 2.173819 2.182348 1.096287 7.326878 6.513853 5.335280 6.996732 5.865358 5.934013 8.319249 8.163514 6.501669 7.702484 6.156202 6.608770 7.667697 8.925858 9.818062 9.685530 4.346848 2.520808 2.520528 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0252338 0.2925709 0.2437675</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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8516 LenP2D= 28001.</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= 200 RedAO= T EigKep= 7.05D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36.</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">-653.738014532006</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.837790354681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099775822676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.047422311852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209631957171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.632120392993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.415301918859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.040485168179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.408364775186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.091771466832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051286298652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.091909414917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137948086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.091983772732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074357814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.091994997612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011224880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092322815995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327818383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092323313723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092323275008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092323625999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092323645218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092323646450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092323646681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092323646690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.092323646679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.092323647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.514836260557e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.685022105555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.296714061714e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   939524096 MDV=   737368025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368025 LenY=   737327584</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.28720728e+00 8.41107948e-01 4.63572819e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007342383 0.009265384 0.008193635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005714944 -0.012807406 -0.007509415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128416 0.012378899 -0.000126037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008024728 -0.006453123 0.002358810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008155 -0.003888120 -0.004651968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002853131 0.007192632 0.008016634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003402991 0.014695444 0.009144538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010804137 -0.014316025 -0.015277645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004777014 0.015554925 -0.001321807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010509639 -0.002498934 -0.000153210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007821087 -0.006860828 0.001236787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004056282 -0.001116452 -0.007052492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310222 0.002573956 -0.001571227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000911186 -0.013346577 0.001888528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016903976 0.001719151 0.000791189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001793211 -0.009978923 0.002284885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005239786 0.005123539 -0.002129498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003844503 0.003305948 0.004581547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005253142 -0.003571472 0.001264018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005064531 0.003478469 0.004712775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007053159 -0.001795026 -0.003875810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004616536 0.003337915 -0.000381164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139997 -0.004987128 -0.004077226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004394082 -0.001427044 -0.007361820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004277522 -0.006464830 0.000454210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001511388 0.002234691 0.002217491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002471587 -0.005405722 0.003775328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002589437 0.004985389 0.004570385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006838638 0.000470028 0.001739901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002286088 0.005890704 0.004232047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002321836 0.002744845 -0.006233535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006523349 0.001483544 0.000333962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001215368 0.006842965 -0.001669484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005839091 -0.002570334 -0.000188876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006982864 0.000128192 0.000296687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003054772 -0.005918680 0.001487854</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016903976</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006004092</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">-654.102267602059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102370336185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102734126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102599137226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228801041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102598864927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000272299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102599800195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000935268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102599819056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102599888774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102599894106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102599894182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102599894183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102599894197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-654.102599894</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.506001349961e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.683643639328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.296662168055e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   939524096 MDV=   737368025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368025 LenY=   737327584</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=  20100 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="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-14.017722 -13.963692 -9.970315 -9.921373 -9.919372 -9.907252 -9.903871 -9.902200 -9.895882 -9.892915 -9.888627 -9.888409 -9.886556 -9.885722 -9.882141 -9.873685 -0.877066 -0.813100 -0.749797 -0.726139 -0.715657 -0.673800 -0.654326 -0.625293 -0.611405 -0.606943 -0.564861 -0.540145 -0.513507 -0.508514 -0.492621 -0.448757 -0.439583 -0.424805 -0.413851 -0.410512 -0.395405 -0.387797 -0.376909 -0.374575 -0.372851 -0.358936 -0.345686 -0.336558 -0.328286 -0.325747 -0.317774 -0.308494 -0.302289 -0.300627 -0.289664 -0.285877 -0.285394 -0.280902 -0.264825 -0.235975 -0.203896 -0.187725 -0.162744 -0.031941 -0.018463 0.012941 0.048588 0.093895 0.098299 0.101484 0.110123 0.114102 0.117476 0.122935 0.128828 0.132030 0.134606 0.144108 0.148031 0.150376 0.151712 0.158824 0.161013 0.167464 0.169134 0.177111 0.178833 0.186849 0.192177 0.199396 0.201733 0.207663 0.218130 0.220337 0.229518 0.238809 0.246450 0.260748 0.270448 0.273634 0.283329 0.288082 0.296573 0.298850 0.301290 0.304166 0.311134 0.322106 0.328602 0.336322 0.341292 0.345330 0.355013 0.364324 0.369298 0.378283 0.382539 0.383082 0.393062 0.404540 0.410721 0.413706 0.421897 0.433331 0.438905 0.447528 0.450307 0.452599 0.463830 0.475892 0.480211 0.485192 0.493203 0.518630 0.537200 0.547599 0.561603 0.583108 0.594271 0.599831 0.623625 0.633871 0.645875 0.662224 0.668941 0.698587 0.709063 0.741253 0.766059 0.784405 0.820170 0.830912 0.852567 0.880951 0.913676 0.938767 0.945497 0.949842 0.969612 0.982506 0.984641 1.001080 1.022591 1.024614 1.044401 1.058127 1.069268 1.085442 1.100645 1.116361 1.131535 1.132568 1.141476 1.156368 1.159497 1.193798 1.198390 1.207491 1.221625 1.255745 1.308036 1.315812 1.330399 1.365296 1.467925 1.492256 1.533153 1.555952 22.328712 22.468687 22.496359 22.568745 22.599204 22.605535 22.617707 22.630602 22.642397 22.663570 22.685509 22.693299 22.708631 22.802382 31.519814 31.607869</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">22.045840 22.045398 15.957534 15.958422 15.955172 15.956460 15.959988 15.958635 15.955039 15.956785 15.955076 15.956166 15.957305 15.956173 15.954520 15.957165 1.842997 1.835998 1.566085 1.431036 1.413020 1.560406 1.646057 1.511933 1.361019 1.494796 1.578836 1.431588 1.358489 1.408489 1.491217 1.302268 1.196793 1.087231 1.023859 1.091507 1.307941 1.188470 1.199429 1.225236 1.088021 1.256491 1.259622 1.088511 1.118241 1.204638 1.104309 1.246522 1.285564 1.252550 1.307368 1.256124 1.214520 1.236695 1.414167 1.348002 1.174054 1.825496 1.578796 1.620532 1.405764 1.722942 1.228975 1.081011 1.165196 1.270988 1.146057 1.202868 1.133302 1.157596 1.243122 1.418436 1.130358 1.165571 1.275928 1.105883 1.078063 1.227923 1.192352 1.073246 1.167570 1.165427 1.282830 1.209247 1.254422 1.256938 1.226232 1.201030 1.358237 1.753671 1.387617 1.328915 1.290141 1.337949 1.325531 1.269752 1.337170 1.335809 1.425761 1.225367 1.423490 1.508306 1.333101 1.891109 1.387622 1.750868 1.731393 1.407842 1.749631 1.710759 1.923515 2.386923 1.655958 1.883905 1.667961 1.850582 1.845603 1.717173 2.244726 2.292066 2.184039 1.861299 2.163000 1.802762 2.232143 2.277134 2.185986 2.232300 1.985503 1.942298 1.825825 2.375383 2.148905 2.223011 2.233691 2.165579 1.860897 1.981876 3.378815 1.954372 1.963009 2.030449 2.725162 2.284650 2.212065 2.399392 2.533375 2.714212 2.801671 2.952008 2.886599 2.980142 2.857450 2.902998 2.871354 3.016827 2.957918 2.981241 2.913533 3.097051 2.748098 2.852733 2.669204 2.683585 2.728421 2.728357 2.747209 2.645655 2.636973 2.679768 2.652733 2.637542 2.783852 2.642012 2.828554 2.610121 2.767815 2.718080 2.764250 2.861815 3.019151 3.128596 3.768924 3.818211 57.411835 57.410737 57.413683 57.410404 57.405396 57.402907 57.397738 57.397901 57.394423 57.373848 57.388508 57.396137 57.387303 57.382642 80.071436 80.068953</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.506001349961D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6275S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-27T18:54:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.340080 -0.070426 -0.371521 -0.581404 -0.599611 -0.148777 0.114656 -0.355264 0.388950 0.088884 -0.688519 -0.689478 -0.450125 -0.379127 -0.255813 -0.233318 0.210724 0.225453 0.263008 0.206261 0.236146 0.219976 0.221956 0.233669 0.237239 0.293071 0.227297 0.195525 0.220576 0.193594 0.226764 0.222324 0.235282 0.250791 0.224326 0.226990</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="54">-9.90725 -9.90387 -9.90220 -9.89588 -9.89291 -9.88863 -9.88841 -9.88656 -9.88572 -9.88214 -9.87369 -0.87707 -0.81310 -0.74980 -0.72614 -0.71566 -0.67380 -0.65433 -0.62529 -0.61141 -0.60694 -0.56486 -0.54015 -0.51351 -0.50851 -0.49262 -0.44876 -0.43958 -0.42480 -0.41385 -0.41051 -0.39540 -0.38780 -0.37691 -0.37458 -0.37285 -0.35894 -0.34569 -0.33656 -0.32829 -0.32575 -0.31777 -0.30849 -0.30229 -0.30063 -0.28966 -0.28588 -0.28539 -0.28090 -0.26483 -0.23597 -0.20390 -0.18772 -0.16274</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.03194 -0.01846 0.01294 0.04859 0.09390 0.09830 0.10148 0.11012 0.11410 0.11748 0.12294 0.12883 0.13203 0.13461 0.14411 0.14803 0.15038 0.15171 0.15882 0.16101 0.16746 0.16913 0.17711 0.17883 0.18685 0.19218 0.19940 0.20173 0.20766 0.21813 0.22034 0.22952 0.23881 0.24645 0.26075 0.27045 0.27363 0.28333 0.28808 0.29657 0.29885 0.30129 0.30417 0.31113 0.32211 0.32860 0.33632 0.34129 0.34533 0.35501 0.36432 0.36930 0.37828 0.38254 0.38308 0.39306 0.40454 0.41072 0.41371 0.42190 0.43333 0.43891 0.44753 0.45031 0.45260 0.46383 0.47589 0.48021 0.48519 0.49320 0.51863 0.53720 0.54760 0.56160 0.58311 0.59427 0.59983 0.62363 0.63387 0.64588 0.66222 0.66894 0.69859 0.70906 0.74125 0.76606 0.78441 0.82017 0.83091 0.85257 0.88095 0.91368 0.93877 0.94550 0.94984 0.96961 0.98251 0.98464 1.00108 1.02259 1.02461 1.04440 1.05813 1.06927 1.08544 1.10064 1.11636 1.13154 1.13257 1.14148 1.15637 1.15950 1.19380 1.19839 1.20749 1.22163 1.25575 1.30804 1.31581 1.33040 1.36530 1.46792 1.49226 1.53315 1.55595 22.32871 22.46869 22.49636 22.56875 22.59920 22.60554 22.61771 22.63060 22.64240 22.66357 22.68551 22.69330 22.70863 22.80238 31.51981 31.60787</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-14.01772 -13.96369 -9.97031 -9.92137 -9.91937 -9.90725 -9.90387 -9.90220 -9.89588 -9.89291 -9.88863 -9.88841 -9.88656 -9.88572 -9.88214 -9.87369 -0.87707 -0.81310 -0.74980 -0.72614 -0.71566 -0.67380 -0.65433 -0.62529 -0.61141 -0.60694 -0.56486 -0.54015 -0.51351 -0.50851 -0.49262 -0.44876 -0.43958 -0.42480 -0.41385 -0.41051 -0.39540 -0.38780 -0.37691 -0.37458 -0.37285 -0.35894 -0.34569 -0.33656 -0.32829 -0.32575 -0.31777 -0.30849 -0.30229 -0.30063 -0.28966 -0.28588 -0.28539 -0.28090 -0.26483 -0.23597 -0.20390 -0.18772 -0.16274 -0.03194 -0.01846 0.01294 0.04859 0.09390 0.09830 0.10148 0.11012 0.11410 0.11748 0.12294 0.12883 0.13203 0.13461 0.14411 0.14803 0.15038 0.15171 0.15882 0.16101 0.16746 0.16913 0.17711 0.17883 0.18685 0.19218 0.19940 0.20173 0.20766 0.21813 0.22034 0.22952 0.23881 0.24645 0.26075 0.27045 0.27363 0.28333 0.28808 0.29657 0.29885 0.30129 0.30417 0.31113 0.32211 0.32860 0.33632 0.34129 0.34533 0.35501 0.36432 0.36930 0.37828 0.38254 0.38308 0.39306 0.40454 0.41072 0.41371 0.42190 0.43333 0.43891 0.44753 0.45031 0.45260 0.46383 0.47589 0.48021 0.48519 0.49320 0.51863 0.53720 0.54760 0.56160 0.58311 0.59427 0.59983 0.62363 0.63387 0.64588 0.66222 0.66894 0.69859 0.70906 0.74125 0.76606 0.78441 0.82017 0.83091 0.85257 0.88095 0.91368 0.93877 0.94550 0.94984 0.96961 0.98251 0.98464 1.00108 1.02259 1.02461 1.04440 1.05813 1.06927 1.08544 1.10064 1.11636 1.13154 1.13257 1.14148 1.15637 1.15950 1.19380 1.19839 1.20749 1.22163 1.25575 1.30804 1.31581 1.33040 1.36530 1.46792 1.49226 1.53315 1.55595 22.32871 22.46869 22.49636 22.56875 22.59920 22.60554 22.61771 22.63060 22.64240 22.66357 22.68551 22.69330 22.70863 22.80238 31.51981 31.60787</array>
                        <matrix cols="200"
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                                rows="200">1.15912 0.83118 0.81924 0.72520 0.97999 1.01993 1.11515 0.15179 0.21353 0.35882 1.15955 0.83053 0.86118 0.74477 0.95799 1.03749 0.98504 0.05833 0.14243 0.32771 1.17435 0.81423 0.72903 0.60521 0.86848 0.88105 0.88827 0.11303 0.15139 0.14214 1.17425 0.81417 0.72344 0.64906 0.90404 0.87863 0.89582 0.18381 0.15258 0.18387 1.17425 0.81415 0.71953 0.68774 0.91523 0.87105 0.89032 0.22097 0.11460 0.17573 1.17437 0.81419 0.72756 0.54001 0.85540 0.86540 0.87780 0.04584 0.05563 0.06906 1.17446 0.81416 0.77337 0.28870 0.84030 0.87809 0.80412 -0.00309 0.09935 0.16321 1.17432 0.81424 0.73021 0.64644 0.89961 0.87292 0.86231 0.11435 0.16341 0.13162 1.17438 0.81395 0.75227 0.37731 0.91181 0.87632 0.79723 -0.16209 -0.09282 0.16344 1.17440 0.81390 0.76312 0.40065 0.84792 0.92425 0.80097 0.07011 -0.01750 0.17462 1.17426 0.81434 0.72545 0.69053 0.91520 0.90268 0.88567 0.19215 0.20676 0.17689 1.17427 0.81434 0.72501 0.68962 0.89559 0.89452 0.90963 0.19694 0.19870 0.21299 1.17440 0.81405 0.75203 0.55246 0.91630 0.90701 0.78674 0.12052 0.16432 0.24522 1.17438 0.81404 0.75165 0.54397 0.92427 0.90351 0.78719 0.06425 0.15990 0.23696 1.17439 0.81418 0.75168 0.52384 0.92767 0.89177 0.79081 0.13969 0.01330 0.22973 1.17442 0.81417 0.75435 0.53016 0.91047 0.91282 0.78083 -0.01479 0.12874 0.23864 0.51515 0.27625 0.51450 0.26341 0.50919 0.22964 0.51466 0.27834 0.51053 0.25513 0.51517 0.26931 0.51551 0.28676 0.51496 0.27611 0.50744 0.23269 0.50020 0.20819 0.51026 0.26397 0.50975 0.27600 0.51128 0.28432 0.51093 0.28926 0.51136 0.27775 0.51058 0.26585 0.51718 0.25725 0.51426 0.24215 0.51663 0.26300 0.51668 0.26186</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.373949 -0.105029 -0.367178 -0.559672 -0.583580 -0.025263 0.167333 -0.409411 0.388207 0.047575 -0.683930 -0.711598 -0.433050 -0.360118 -0.257059 -0.229802 0.208599 0.222092 0.261168 0.206999 0.234339 0.215526 0.197728 0.208923 0.259861 0.291612 0.225766 0.214251 0.204393 0.199812 0.210895 0.223570 0.225570 0.243591 0.220368 0.221460</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.71496800e-01 1.09739982e+00 1.17883695e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4693 2.7893 0.2996</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7373</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.4536 -90.4666 -99.3799</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8304 -2.0473 -1.4247</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3131 2.3001 -6.6132 0.8304 -2.0473 -1.4247</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.4409 -16.9408 -11.2213 -21.4111 -0.8102 -4.9995 -11.0570 -2.9153 4.0874 7.9876</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4521.3682 -1228.7141 -383.0997 -33.8523 65.5328 8.6455 65.8072 116.1213 89.3599 -951.4620 -867.7104 -274.0163 -4.6027 22.7510 -9.1260</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">-654.1025999</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.945E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.985E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2066665,1.7100803,-4.9167468,0.6173909,-1.5221255,-1.0592019</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9714968 1.0973998 0.1178837</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.15844819"
                        y3="0.933049"
                        z3="-0.38529162">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000032337 -0.000009389 0.000031856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000045050 0.000005873 -0.000023188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015262 -0.000021604 -0.000015439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027905 0.000003762 0.000025077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000586 0.000000556 -0.000016262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028210 0.000050996 -0.000035514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000044591 -0.000001160 -0.000017661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000083603 -0.000015524 0.000050996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012870 0.000001957 0.000004150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000049603 0.000015063 0.000020828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032210 -0.000042487 -0.000011578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018572 -0.000007530 0.000064954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006115 -0.000000256 -0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000254 -0.000005210 -0.000007580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006886 0.000008746 -0.000010362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002258 0.000011311 -0.000009382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013623 0.000005553 0.000006169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000837 0.000008041 0.000008178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003865 -0.000006933 0.000002987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002417 0.000000674 0.000006028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004968 0.000005758 0.000003185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006036 0.000012339 0.000007114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009461 -0.000013611 0.000003780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000041061 0.000005409 -0.000014478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007059 -0.000009073 -0.000029687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003751 0.000003686 -0.000002231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003429 0.000007652 0.000008698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002433 0.000006020 0.000004490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007633 -0.000003637 0.000007950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000022264 -0.000021803 -0.000018330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011564 0.000001640 0.000006571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001319 -0.000011667 -0.000018175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005648 0.000011343 -0.000006611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004047 0.000001669 -0.000008331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001742 0.000001180 -0.000008584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000008433 0.000000658 -0.000009354</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.21944498"
                        y3="-0.38557524"
                        z3="-0.2940848"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.82749085"
                        y3="2.67968203"
                        z3="0.05840244"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.22229717"
                        y3="1.85054314"
                        z3="0.85448907"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6965456"
                        y3="1.78241949"
                        z3="-0.86738492"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.07479434"
                        y3="-0.73145295"
                        z3="-0.44526901"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.84738539"
                        y3="0.73399864"
                        z3="0.01945956"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.91941346"
                        y3="-0.02046243"
                        z3="-1.20651116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.13405082"
                        y3="0.46812681"
                        z3="-0.23558075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15564513"
                        y3="-0.55530826"
                        z3="0.00785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.53910122"
                        y3="-1.59800266"
                        z3="0.71653088"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.1431688"
                        y3="0.27456401"
                        z3="0.04792097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.49278971"
                        y3="0.19942012"
                        z3="0.05021308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.58315679"
                        y3="-1.8192497"
                        z3="0.49912143"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.90561665"
                        y3="-1.04905832"
                        z3="0.57134544"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.94162042"
                        y3="-2.06203755"
                        z3="0.7890745"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.32295967"
                        y3="3.44901674"
                        z3="-0.55836675"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.46764262"
                        y3="3.21327739"
                        z3="0.78733001"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29007054"
                        y3="1.36767152"
                        z3="1.70769529"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99848216"
                        y3="2.51899838"
                        z3="1.27401434"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.10018412"
                        y3="1.55076602"
                        z3="-1.77376502"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.58132492"
                        y3="2.35521622"
                        z3="-1.20116241"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.55613048"
                        y3="-1.40103446"
                        z3="-1.18980824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.33694087"
                        y3="0.51260653"
                        z3="-2.08559076"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.18966965"
                        y3="-0.76625954"
                        z3="-1.56534641"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.62322645"
                        y3="1.78483472"
                        z3="-0.07370306"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.81219967"
                        y3="-2.34612539"
                        z3="0.3532727"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.02019764"
                        y3="-0.96858012"
                        z3="1.46312985"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.36409118"
                        y3="-2.12807789"
                        z3="1.22788403"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.72964696"
                        y3="0.94594698"
                        z3="0.82604147"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.52835875"
                        y3="0.89907842"
                        z3="-0.78101393"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.00240754"
                        y3="-0.25415477"
                        z3="0.49958007"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.23917993"
                        y3="0.9802842"
                        z3="-0.1459538"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.82522529"
                        y3="-2.59615216"
                        z3="0.64563325"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.96329915"
                        y3="-1.23345055"
                        z3="0.78974471"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.24900269"
                        y3="-3.04011836"
                        z3="1.17729957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20N2/c1-11(2)10-15-14-9-5-7-12-6-3-4-8-13(12)16-14/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,3,13,5,14,4,8,6,9,10,7,1,2/E:(1,2)/CRV:3.3,4.3,6.3,8.3,12.3,13.3,14.3,16.2/rA:36NN2CCCCC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s4;s1s6;s5;s2s9;s6;s6;s9;s10;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s8;s8;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000059238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20N2)]</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">#pfreq=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="N"
                        id="a1"
                        x3="2.15845"
                        y3="0.93305"
                        z3="-0.38529"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.21945"
                        y3="-0.38558"
                        z3="-0.29409"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.82749"
                        y3="2.67968"
                        z3="0.0584"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2223"
                        y3="1.85054"
                        z3="0.85449"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.69655"
                        y3="1.78242"
                        z3="-0.86739"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.07479"
                        y3="-0.73145"
                        z3="-0.44527"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.84739"
                        y3="0.7340"
                        z3="0.01946"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.91941"
                        y3="-0.02046"
                        z3="-1.20651"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.13405"
                        y3="0.46813"
                        z3="-0.23558"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15565"
                        y3="-0.55531"
                        z3="0.00785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5391"
                        y3="-1.5980"
                        z3="0.71653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.14317"
                        y3="0.27456"
                        z3="0.04792"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.49279"
                        y3="0.19942"
                        z3="0.05021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.58316"
                        y3="-1.81925"
                        z3="0.49912"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.90562"
                        y3="-1.04906"
                        z3="0.57135"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.94162"
                        y3="-2.06204"
                        z3="0.78907"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.32296"
                        y3="3.44902"
                        z3="-0.55837"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.46764"
                        y3="3.21328"
                        z3="0.78733"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29007"
                        y3="1.36767"
                        z3="1.7077"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.99848"
                        y3="2.5190"
                        z3="1.27401"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.10018"
                        y3="1.55077"
                        z3="-1.77377"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.58133"
                        y3="2.35522"
                        z3="-1.20116"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.55613"
                        y3="-1.40103"
                        z3="-1.18981"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.33694"
                        y3="0.51261"
                        z3="-2.08559"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.18967"
                        y3="-0.76626"
                        z3="-1.56535"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.62323"
                        y3="1.78484"
                        z3="-0.0737"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8122"
                        y3="-2.34613"
                        z3="0.35327"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0202"
                        y3="-0.96858"
                        z3="1.46313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.36409"
                        y3="-2.12808"
                        z3="1.22788"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.72965"
                        y3="0.94595"
                        z3="0.82604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.52836"
                        y3="0.89908"
                        z3="-0.78101"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.00241"
                        y3="-0.25416"
                        z3="0.49958"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.23918"
                        y3="0.98028"
                        z3="-0.14595"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.82523"
                        y3="-2.59615"
                        z3="0.64563"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.9633"
                        y3="-1.23345"
                        z3="0.78975"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.2490"
                        y3="-3.04012"
                        z3="1.1773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.16319999999996</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/C14H20N2/c1-11(2)10-15-14-9-5-7-12-6-3-4-8-13(12)16-14/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,3,13,5,14,4,8,6,9,10,7,1,2/E:(1,2)/CRV:3.3,4.3,6.3,8.3,12.3,13.3,14.3,16.2/rA:36NN2CCCCC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s4;s1s6;s5;s2s9;s6;s6;s9;s10;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s8;s8;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/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-25846.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=000059238-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000059238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000263 0.000083 0.104808 0.028783</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.371496e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1082.2787412378</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="N"
                                 id="a1"
                                 x3="2.158448"
                                 y3="0.933049"
                                 z3="-0.385292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.219445"
                                 y3="-0.385575"
                                 z3="-0.294085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.827491"
                                 y3="2.679682"
                                 z3="0.058402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.222297"
                                 y3="1.850543"
                                 z3="0.854489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.696546"
                                 y3="1.782419"
                                 z3="-0.867385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.074794"
                                 y3="-0.731453"
                                 z3="-0.445269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.847385"
                                 y3="0.733999"
                                 z3="0.01946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.919413"
                                 y3="-0.020462"
                                 z3="-1.206511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.134051"
                                 y3="0.468127"
                                 z3="-0.235581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.155645"
                                 y3="-0.555308"
                                 z3="0.00785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.539101"
                                 y3="-1.598003"
                                 z3="0.716531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.143169"
                                 y3="0.274564"
                                 z3="0.047921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.49279"
                                 y3="0.19942"
                                 z3="0.050213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.583157"
                                 y3="-1.81925"
                                 z3="0.499121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.905617"
                                 y3="-1.049058"
                                 z3="0.571345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.94162"
                                 y3="-2.062038"
                                 z3="0.789074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.32296"
                                 y3="3.449017"
                                 z3="-0.558367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.467643"
                                 y3="3.213277"
                                 z3="0.78733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.290071"
                                 y3="1.367672"
                                 z3="1.707695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.998482"
                                 y3="2.518998"
                                 z3="1.274014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.100184"
                                 y3="1.550766"
                                 z3="-1.773765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.581325"
                                 y3="2.355216"
                                 z3="-1.201162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.55613"
                                 y3="-1.401034"
                                 z3="-1.189808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.336941"
                                 y3="0.512607"
                                 z3="-2.085591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.18967"
                                 y3="-0.76626"
                                 z3="-1.565346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.623226"
                                 y3="1.784835"
                                 z3="-0.073703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8122"
                                 y3="-2.346125"
                                 z3="0.353273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.020198"
                                 y3="-0.96858"
                                 z3="1.46313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.364091"
                                 y3="-2.128078"
                                 z3="1.227884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.729647"
                                 y3="0.945947"
                                 z3="0.826041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.528359"
                                 y3="0.899078"
                                 z3="-0.781014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.002408"
                                 y3="-0.254155"
                                 z3="0.49958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.23918"
                                 y3="0.980284"
                                 z3="-0.145954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.825225"
                                 y3="-2.596152"
                                 z3="0.645633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.963299"
                                 y3="-1.233451"
                                 z3="0.789745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.249003"
                                 y3="-3.040118"
                                 z3="1.1773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2/c1-11(2)10-15-14-9-5-7-12-6-3-4-8-13(12)16-14/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,3,13,5,14,4,8,6,9,10,7,1,2/E:(1,2)/CRV:3.3,4.3,6.3,8.3,12.3,13.3,14.3,16.2/rA:36NN2CCCCC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s4;s1s6;s5;s2s9;s6;s6;s9;s10;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s8;s8;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.346662 0.000000 3.487610 3.258239 0.000000 2.475385 2.513852 1.556689 0.000000 3.976785 2.949558 1.554805 2.579040 0.000000 2.539005 3.873784 5.993490 4.816410 6.309208 0.000000 1.386482 1.321388 2.567569 1.527966 2.890893 3.574869 0.000000 1.470596 2.873266 4.788535 3.875928 4.967138 1.555604 2.522997 0.000000 4.320198 2.504231 2.585440 2.941378 1.522482 6.327141 3.004113 5.169035 0.000000 3.654173 1.418043 3.251984 2.898903 2.554130 5.252984 2.382137 4.285654 1.436648 0.000000 3.086493 3.675791 6.148077 4.786720 6.430244 1.545204 3.628977 2.563345 6.112288 4.861078 0.000000 3.087043 4.979539 6.436885 5.229650 7.063506 1.548138 4.320376 2.570162 7.285312 6.353373 2.554717 0.000000 5.715275 3.773784 3.640822 4.144266 2.564052 7.640704 4.373081 6.537893 1.414232 2.456350 7.288498 8.636286 0.000000 4.728313 2.435975 4.583192 4.105281 3.853857 5.838457 3.557624 5.139840 2.464826 1.421852 5.131641 7.059115 2.814826 0.000000 6.451107 4.266769 4.862250 5.052478 3.868747 8.051170 5.106359 7.127399 2.468081 2.850204 7.466341 9.160048 1.414462 2.447904 0.000000 6.029956 3.738461 5.242836 5.032190 4.367369 7.247353 4.771445 6.519363 2.846721 2.463788 6.497718 8.448244 2.442109 1.410121 1.415212 0.000000 3.537999 3.881771 1.107624 2.201951 2.181692 6.068720 3.012460 4.792740 3.502848 4.128993 6.481766 6.350063 4.580183 5.519150 5.860406 6.248576 0.000000 4.441060 4.119158 1.107183 2.171969 2.199507 6.913668 3.477901 5.803338 3.004379 3.860980 6.944128 7.272248 3.705118 5.042096 4.915065 5.477368 1.782350 0.000000 3.250344 2.709355 2.174939 1.106185 2.963313 5.300342 2.132014 4.551956 2.825910 2.708605 4.943702 5.785312 3.790708 3.645435 4.494891 4.431420 3.077030 2.374870 0.000000 2.571780 3.391516 2.199479 1.106931 3.520130 4.794274 2.186997 4.036315 4.037042 3.961665 4.869828 4.870238 5.200928 5.107418 6.105322 6.061803 2.443105 2.607807 1.781572 0.000000 3.595569 2.771334 2.169251 2.957455 1.109430 5.809804 2.770521 4.352895 2.146392 2.759126 6.135086 6.627721 3.298120 4.093444 4.486544 4.797018 2.384245 3.075415 3.579158 3.825027 0.000000 5.015342 4.022317 2.183509 3.512932 1.105594 7.375827 3.984258 5.991827 2.166450 3.459107 7.534262 8.096736 2.654084 4.616651 4.060125 4.858290 2.590328 2.435294 3.832302 4.355266 1.780110 0.000000 3.441521 4.543161 6.869763 5.790856 7.023837 1.111018 4.446964 2.141285 7.011621 5.896949 2.169625 2.164305 8.299652 6.381084 8.650243 7.782619 6.908490 7.841351 6.288634 5.839001 6.406873 8.065532 0.000000 2.111074 3.706077 5.160951 4.487221 5.332208 2.186954 3.267743 1.109628 5.775489 5.070135 3.513891 2.805530 7.162749 6.027077 7.871007 7.369723 4.934551 6.215410 5.317459 4.558612 4.567613 6.261253 2.439441 0.000000 2.069095 2.375460 4.859458 4.071095 4.699531 2.193052 2.562053 1.103405 4.688982 3.702780 2.778439 3.522655 5.986061 4.427757 6.465133 5.792450 5.009578 5.894721 4.627697 4.502645 4.029291 5.713023 2.478729 1.795101 0.000000 1.019140 3.246138 3.567303 2.574940 4.392080 2.928620 2.065562 2.151762 4.938786 4.445536 3.592616 2.940378 6.319379 5.568771 7.146526 6.819848 3.418247 4.417809 3.440160 2.234979 4.099851 5.355731 3.889932 2.485085 2.986814 0.000000 3.424303 3.314394 6.212329 4.956898 6.234073 2.199768 3.668664 2.802344 5.721203 4.366937 1.104549 3.520606 6.806214 4.429225 6.845364 5.777289 6.651615 7.029396 5.025021 5.273211 5.917499 7.321816 2.513083 3.794174 2.562151 4.157265 0.000000 2.788453 3.357368 5.485234 4.018227 5.936916 2.193260 3.115136 2.834796 5.613914 4.441430 1.105823 2.838174 6.766060 4.779522 6.983457 6.098629 5.897315 6.171333 4.059035 4.035629 5.813961 7.037267 3.095833 3.858453 3.146804 3.178166 1.781201 0.000000 4.103376 4.746662 7.171804 5.755285 7.510889 2.198567 4.692440 3.529224 7.148976 5.867672 1.105925 2.787824 8.278571 5.999686 8.365608 7.319175 7.500875 7.920434 5.840523 5.738011 7.238929 8.616205 2.531937 4.359744 3.792728 4.476117 1.794674 1.790482 0.000000 2.842280 4.834207 5.871702 4.597315 6.698010 2.204253 3.970825 2.888280 6.961731 6.128610 2.810885 1.107802 8.292628 6.899615 8.866380 8.240005 5.806099 6.599143 5.113974 4.073912 6.411843 7.716599 3.098722 3.256534 3.886112 2.439320 3.838991 2.644525 3.121656 0.000000 3.393236 5.483794 6.653721 5.633334 7.279217 2.210024 4.751792 2.798786 7.693877 6.885743 3.526358 1.107033 9.086341 7.720215 9.727487 9.109003 6.386681 7.533874 6.345658 5.231354 6.734080 8.250081 2.530387 2.579456 3.812528 3.118437 4.381263 3.849052 3.815084 1.795206 0.000000 4.119282 5.838650 7.446446 6.161607 8.080230 2.199147 5.270790 3.531319 8.201470 7.181240 2.814405 1.105365 9.516640 7.745342 9.940120 9.129506 7.405607 8.240604 6.609475 5.773162 7.672852 9.131364 2.502216 3.791536 4.366136 3.988108 3.817744 3.214406 2.593472 1.779534 1.787342 0.000000 6.402278 4.665496 3.816980 4.654354 2.762041 8.493633 5.095210 7.305596 2.168388 3.448171 8.239727 9.410850 1.097874 3.912540 2.178075 3.437101 4.647742 3.679496 4.379674 5.640661 3.581692 2.398413 9.171575 7.834445 6.811402 6.909786 7.812566 7.686728 9.250168 9.021408 9.788499 10.335893 0.000000 4.735015 2.619362 5.308415 4.573185 4.713842 5.355124 3.778839 4.907844 3.446646 2.163559 4.477574 6.649812 3.909687 1.095218 3.447874 2.187460 6.184331 5.846558 4.138389 5.466766 4.808952 5.568715 5.810003 5.869207 4.162514 5.621593 3.657711 4.254947 5.242815 6.590570 7.390533 7.219616 5.007254 0.000000 7.536160 5.362314 5.740416 6.033707 4.744811 9.135885 6.182900 8.221528 3.457066 3.945816 8.510527 10.245248 2.182298 3.442816 1.095623 2.184890 6.728719 5.656236 5.426558 7.061036 5.408059 4.745107 9.724518 8.956018 7.545176 8.210417 7.866825 8.016223 9.380433 9.935004 10.820806 11.013171 2.510080 4.359057 0.000000 6.889722 4.608872 6.311241 6.006055 5.463307 7.848609 5.689020 7.269817 3.942985 3.453121 6.954880 9.093468 3.438657 2.173819 2.182348 1.096287 7.326878 6.513852 5.335280 6.996732 5.865358 5.934013 8.319249 8.163515 6.501669 7.702484 6.156202 6.608771 7.667697 8.925859 9.818062 9.685530 4.346848 2.520808 2.520527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20N2</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="N"
                                 id="a1"
                                 x3="1.914676"
                                 y3="0.874548"
                                 z3="-0.149483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.037095"
                                 y3="-0.406546"
                                 z3="-0.386571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.076699"
                                 y3="2.57175"
                                 z3="0.428966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.078721"
                                 y3="1.601187"
                                 z3="1.125623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.901207"
                                 y3="1.86027"
                                 z3="-0.680719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.817812"
                                 y3="-0.788465"
                                 z3="-0.392402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.581896"
                                 y3="0.632307"
                                 z3="0.146064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.711537"
                                 y3="0.061593"
                                 z3="-1.080487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.383241"
                                 y3="0.46544"
                                 z3="-0.306498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.427953"
                                 y3="-0.601299"
                                 z3="-0.190533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.212458"
                                 y3="-1.830609"
                                 z3="0.574622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.865835"
                                 y3="0.100305"
                                 z3="0.320667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.757699"
                                 y3="0.175633"
                                 z3="-0.14239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.891929"
                                 y3="-1.922787"
                                 z3="0.054541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.208516"
                                 y3="-1.135953"
                                 z3="0.135475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.266127"
                                 y3="-2.187769"
                                 z3="0.227182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.533002"
                                 y3="3.42593"
                                 z3="-0.020034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.751316"
                                 y3="2.984579"
                                 z3="1.203769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.640815"
                                 y3="0.989164"
                                 z3="1.855776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.678828"
                                 y3="2.174966"
                                 z3="1.693244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.258167"
                                 y3="1.775883"
                                 z3="-1.580838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.761751"
                                 y3="2.496756"
                                 z3="-0.957644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.333599"
                                 y3="-1.329867"
                                 z3="-1.214113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.180757"
                                 y3="0.729121"
                                 z3="-1.832494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.996417"
                                 y3="-0.599519"
                                 z3="-1.599173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.368678"
                                 y3="1.652719"
                                 z3="0.326937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.500397"
                                 y3="-2.493308"
                                 z3="0.051337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.658722"
                                 y3="-1.328472"
                                 z3="1.389532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.003959"
                                 y3="-2.454175"
                                 z3="1.03043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.415941"
                                 y3="0.636594"
                                 z3="1.179279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.300774"
                                 y3="0.849961"
                                 z3="-0.368076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.694803"
                                 y3="-0.512363"
                                 z3="0.719768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.485881"
                                 y3="0.99131"
                                 z3="-0.241129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.14948"
                                 y3="-2.726313"
                                 z3="0.105705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.278009"
                                 y3="-1.336443"
                                 z3="0.263448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.602202"
                                 y3="-3.212158"
                                 z3="0.425991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2/c1-11(2)10-15-14-9-5-7-12-6-3-4-8-13(12)16-14/h3-4,6,8,11,15H,5,7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,15,16,3,13,5,14,4,8,6,9,10,7,1,2/E:(1,2)/CRV:3.3,4.3,6.3,8.3,12.3,13.3,14.3,16.2/rA:36NN2CCCCC3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s2s4;s1s6;s5;s2s9;s6;s6;s9;s10;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s8;s8;s1;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0252338 0.2925709 0.2437675</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8516 LenP2D= 28001.</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= 200 RedAO= T EigKep= 7.05D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36.</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">-653.768860624634</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.854014939162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085154314529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.048942661678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194927722516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-653.535785789351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.513156872327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.037604892295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.501819102944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.101931035327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064326143032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102158500637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227465310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102241274180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082773543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102262842557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021568377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102470641976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207799419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102470760986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102471099846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102471364383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102471404513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102471405902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102471406223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102471406237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.102471406221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-654.102471406</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.506008368066e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.683644383479e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.296662334029e+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=206217008.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141758 IEndB=      141758 NGot=  4160749568 MDV=  3958592761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3958592761 LenY=  3958552320</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=  20100 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 4160749004 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=206085771.</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= 20100 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 4.49D+02 1.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 8.40D+01 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 2.67D-01 5.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 6.28D-05 6.01D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 9.35D-09 7.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 7.28D-13 6.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.32D-15 1.00D-09 XBig12= 3.95D-16 1.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 490 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 170.20 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">236.130 18.789 168.114 -5.077 -3.594 106.344</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">401.575 46.360 315.485 -14.640 -6.938 177.945</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">PT1694.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-27T18:57:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-14.01773 -13.96369 -9.97032 -9.92136 -9.91936 -9.90725 -9.90386 -9.90220 -9.89587 -9.89290 -9.88862 -9.88840 -9.88655 -9.88571 -9.88213 -9.87368 -0.87707 -0.81310 -0.74979 -0.72614 -0.71565 -0.67380 -0.65433 -0.62529 -0.61140 -0.60694 -0.56486 -0.54014 -0.51351 -0.50851 -0.49262 -0.44875 -0.43958 -0.42479 -0.41385 -0.41050 -0.39540 -0.38779 -0.37690 -0.37457 -0.37285 -0.35894 -0.34569 -0.33656 -0.32829 -0.32575 -0.31777 -0.30849 -0.30229 -0.30063 -0.28966 -0.28588 -0.28539 -0.28090 -0.26483 -0.23598 -0.20390 -0.18773 -0.16275</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.03194 -0.01846 0.01294 0.04858 0.09391 0.09830 0.10149 0.11011 0.11411 0.11748 0.12293 0.12885 0.13202 0.13460 0.14412 0.14803 0.15038 0.15171 0.15882 0.16101 0.16747 0.16914 0.17712 0.17883 0.18684 0.19217 0.19939 0.20174 0.20766 0.21812 0.22034 0.22952 0.23881 0.24645 0.26076 0.27041 0.27364 0.28333 0.28808 0.29656 0.29888 0.30128 0.30417 0.31119 0.32211 0.32859 0.33632 0.34129 0.34536 0.35501 0.36433 0.36933 0.37828 0.38251 0.38310 0.39312 0.40457 0.41075 0.41376 0.42191 0.43338 0.43891 0.44757 0.45030 0.45255 0.46382 0.47589 0.48022 0.48520 0.49323 0.51864 0.53724 0.54766 0.56162 0.58316 0.59427 0.59986 0.62364 0.63391 0.64588 0.66229 0.66889 0.69861 0.70908 0.74125 0.76608 0.78440 0.82018 0.83091 0.85257 0.88097 0.91371 0.93877 0.94549 0.94984 0.96962 0.98252 0.98463 1.00110 1.02258 1.02462 1.04441 1.05812 1.06928 1.08545 1.10064 1.11637 1.13154 1.13257 1.14150 1.15637 1.15950 1.19380 1.19837 1.20750 1.22166 1.25574 1.30803 1.31580 1.33038 1.36532 1.46792 1.49224 1.53313 1.55596 22.32872 22.46869 22.49637 22.56875 22.59921 22.60554 22.61772 22.63061 22.64241 22.66358 22.68552 22.69331 22.70864 22.80239 31.51980 31.60787</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.373823 -0.105187 -0.367347 -0.559771 -0.583403 -0.024874 0.167303 -0.409329 0.388448 0.047573 -0.683971 -0.711807 -0.433048 -0.360259 -0.257064 -0.229767 0.208600 0.222109 0.261106 0.207031 0.234227 0.215510 0.197665 0.208839 0.259883 0.291641 0.225748 0.214240 0.204371 0.199829 0.210898 0.223588 0.225614 0.243621 0.220368 0.221441</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">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="16">-0.082181 -0.105187 0.063361 -0.091634 -0.133666 0.172792 0.167303 0.059392 0.388448 0.047573 -0.039612 -0.077493 -0.207434 -0.116639 -0.036696 -0.008326</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.72643152e-01 1.04445105e+00 3.54453652e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.36130416e+02 1.87892852e+01 1.68113838e+02 -5.07660415e+00 -3.59388151e+00 1.06343743e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-23.9697 -8.7565 -7.1528 -0.0009 -0.0008 -0.0007 15.4330 41.5506 56.1489</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">15.4009 41.4761 56.0315 96.7849 100.5784 130.9570 171.6353 186.5166 196.6645 243.0211 273.5310 313.9633 329.8249 350.3984 366.6558 373.0168 402.6480 430.0095 477.0993 486.6077 512.2091 544.4247 589.9224 595.9074 619.2378 673.2706 733.7376 737.8137 764.8260 768.4310 780.7097 837.9536 855.1321 869.2858 876.5054 911.8279 939.5401 940.5001 950.7734 966.0276 975.2486 986.7307 1002.0616 1032.7646 1049.4025 1071.0263 1101.1735 1119.5948 1141.6328 1160.6221 1164.1360 1169.3443 1191.2062 1197.5220 1219.3298 1242.0683 1264.1002 1281.1990 1301.5862 1306.9055 1322.6229 1331.2166 1339.6685 1348.1204 1365.5456 1371.7311 1376.4037 1395.3970 1439.0537 1451.6425 1458.0530 1461.3743 1465.2028 1469.7935 1471.7151 1476.4235 1482.2652 1488.6608 1509.7423 1569.2102 1597.4371 1620.2714 2960.9277 2964.0549 2968.3710 2974.7292 2978.2473 2978.9920 2991.5729 3030.4078 3045.3123 3054.5600 3056.3223 3067.0203 3070.4307 3072.8091 3082.1323 3108.0819 3124.5490 3145.1465 3160.3378 3579.9646</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.3227 3.8691 2.6297 3.6875 3.4434 3.2395 2.0057 1.4583 2.2546 1.1039 2.8334 3.2053 3.6983 2.1307 2.1878 4.4386 2.8104 2.5748 3.0561 1.3268 2.9381 3.4461 3.8314 2.6096 4.0773 4.9547 2.0511 2.0448 3.0669 1.7592 3.1674 2.5518 2.2159 1.6194 2.3507 1.2669 1.4757 1.4846 1.8378 1.9077 1.3093 2.8088 2.0619 2.1415 1.9407 2.3066 1.8272 1.7619 1.9911 1.1583 1.3999 1.1212 1.9642 2.2469 2.3402 1.2881 1.2469 1.4132 1.5307 1.4032 1.6249 1.5062 1.5141 1.3781 1.4046 4.8699 1.2306 1.2266 2.2210 1.0985 1.0984 1.0530 1.6023 1.1654 1.0548 1.4810 1.0556 1.0856 1.9092 6.4050 6.9159 6.9278 1.0712 1.0387 1.0632 1.0645 1.0574 1.0495 1.0614 1.0992 1.0994 1.0991 1.1037 1.0986 1.0967 1.0990 1.0994 1.0876 1.0875 1.0934 1.1001 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0005 0.0039 0.0049 0.0204 0.0205 0.0327 0.0348 0.0299 0.0514 0.0384 0.1249 0.1862 0.2370 0.1541 0.1733 0.3639 0.2685 0.2805 0.4099 0.1851 0.4542 0.6018 0.7856 0.5460 0.9212 1.3233 0.6506 0.6558 1.0570 0.6120 1.1374 1.0557 0.9547 0.7210 1.0641 0.6206 0.7675 0.7737 0.9788 1.0489 0.7337 1.6113 1.2198 1.3458 1.2592 1.5589 1.3054 1.3012 1.5289 0.9193 1.1177 0.9032 1.6422 1.8985 2.0500 1.1708 1.1739 1.3667 1.5278 1.4121 1.6748 1.5726 1.6010 1.4757 1.5432 5.3990 1.3736 1.4072 2.7099 1.3639 1.3758 1.3250 2.0266 1.4834 1.3461 1.9021 1.3665 1.4175 2.5639 9.2925 10.3980 10.7158 5.5333 5.3764 5.5196 5.5502 5.5260 5.4873 5.5965 5.9477 6.0074 6.0419 6.0742 6.0885 6.0916 6.1137 6.1532 6.1900 6.2554 6.3723 6.4737 8.1316</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.7525 1.2787 0.2362 1.1697 1.6707 2.5694 0.8075 0.0113 1.4140 1.0295 1.1002 5.2059 4.9633 0.2859 1.9707 2.0885 3.4038 10.4751 6.0564 87.1044 5.3671 2.1624 5.3868 13.1532 0.7244 13.5996 21.7100 3.6226 14.7040 53.0251 5.2515 9.6428 9.3337 1.4740 0.6418 0.7934 3.0378 2.5110 3.3118 0.7746 0.1234 0.5702 7.1114 16.0067 8.0677 2.8983 4.2533 15.1869 10.7480 1.2887 25.6421 1.5910 4.3746 1.9616 49.6580 13.9852 84.1086 1.0429 13.6013 16.4029 1.5620 11.0674 3.8898 17.1845 3.3439 0.1482 20.2018 28.2709 26.8643 16.3198 1.3556 5.8041 47.9350 21.8828 3.6220 54.7919 16.9635 23.6609 183.7457 11.2462 458.5894 192.4202 8.7974 42.5036 19.6110 97.3755 54.0561 9.4076 62.1934 21.9465 30.4012 55.1854 39.1743 9.6322 5.3930 101.7109 36.1327 14.4294 11.4147 33.4357 30.8855 38.9971</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11016">-0.01 -0.10 0.00 -0.05 -0.04 -0.03 0.04 -0.03 0.05 0.01 -0.07 0.02 0.01 0.02 0.04 0.08 0.02 0.02 -0.02 -0.07 -0.01 -0.02 -0.12 0.01 -0.02 0.02 0.01 -0.05 -0.01 -0.02 0.21 0.07 0.15 0.06 0.16 -0.11 -0.03 0.05 0.01 -0.09 0.00 -0.06 -0.06 0.06 -0.03 -0.09 0.03 -0.06 0.06 -0.03 0.07 0.05 -0.03 0.07 0.00 -0.08 0.01 0.03 -0.11 0.03 0.00 0.03 0.03 0.02 0.05 0.06 0.08 -0.01 0.04 -0.12 -0.16 -0.09 -0.02 -0.21 0.12 0.00 -0.11 0.00 0.26 -0.06 0.24 0.19 0.10 0.11 0.28 0.19 0.19 0.07 0.19 -0.12 -0.05 0.15 -0.20 0.13 0.26 -0.12 -0.01 0.07 0.03 -0.11 -0.02 -0.08 -0.07 0.08 -0.03 -0.12 0.03 -0.08 -0.02 -0.01 0.15 0.01 -0.05 0.16 -0.01 -0.01 -0.05 -0.07 0.01 0.06 0.08 -0.05 -0.09 0.02 0.05 -0.10 -0.02 -0.03 0.14 -0.04 0.08 0.05 0.02 -0.02 -0.06 -0.01 -0.03 0.09 0.11 -0.05 -0.15 0.05 0.01 -0.10 0.00 0.02 -0.15 -0.05 0.00 0.14 -0.04 0.04 -0.10 -0.07 0.03 0.05 0.04 -0.03 -0.05 -0.06 0.03 -0.12 -0.12 0.05 0.05 -0.10 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