<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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="-0.5444"
                        y3="1.5044"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.5297"
                        y3="-0.4498"
                        z3="0.0005"/>
                  <atom elementType="C" id="a3" x3="0.7067" y3="0.9340" z3="0.0006"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8794"
                        y3="-0.7002"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.5223"
                        y3="0.5379"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6730"
                        y3="-1.2761"
                        z3="0.0004"/>
                  <atom elementType="C" id="a7" x3="1.9704" y3="1.5354" z3="0.0004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.9436"
                        y3="-0.6892"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6683"
                        y3="-1.8696"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9159"
                        y3="0.6673"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7980"
                        y3="2.9316"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0877"
                        y3="0.6961"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0632"
                        y3="-1.7564"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6757"
                        y3="-0.5056"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1561"
                        y3="-1.5599"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.5633"
                        y3="-2.3573"
                        z3="0.0023"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.0960"
                        y3="2.6128"
                        z3="0.0058"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2054"
                        y3="-2.8524"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.4050"
                        y3="1.6354"
                        z3="0.0049"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0087"
                        y3="3.4492"
                        z3="-0.5250"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.7331"
                        y3="3.1397"
                        z3="-0.5258"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.8578"
                        y3="3.2652"
                        z3="1.0377"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.0784"
                        y3="1.1449"
                        z3="0.0024"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6737"
                        y3="-2.6554"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.7607"
                        y3="-0.4394"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.9912"
                        y3="-1.0748"
                        z3="-0.5178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.4603"
                        y3="-1.7805"
                        z3="1.0272"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.9640"
                        y3="-2.5048"
                        z3="-0.5207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C 14 H 13 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</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/C14H13N/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2/h3-9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16545.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=000146901.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000146901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 5 11 3 4 6 7 5 9 10 8 16 12 17 12 15 13 18 14 19 20 21 22 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.375 1.3749 1.4496 1.3951 1.4312 1.4106 1.3995 1.3951 1.4106 1.3996 1.3996 1.0868 1.3974 1.0847 1.3928 1.4927 1.3995 1.0864 1.3975 1.0846 1.0923 1.0922 1.0928 1.0876 1.3927 1.0867 1.087 1.0954 1.0945 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 5 3 3 4 1 1 2 2 2 5 1 1 4 2 2 8 3 3 12 6 6 12 4 4 13 5 5 14 1 1 1 20 20 21 7 7 8 9 9 14 10 10 13 8 8 8 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 11 11 4 6 6 2 7 7 5 9 9 4 10 10 8 16 16 12 17 17 12 15 15 13 18 18 14 19 19 20 21 22 21 22 22 8 23 23 14 24 24 13 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">110.8268 124.5848 124.5882 107.3654 118.5678 134.0667 107.2201 130.0409 122.739 107.3648 134.0808 118.5544 107.2229 130.031 122.7461 119.3506 120.0633 120.586 117.6367 122.0988 120.2638 120.7312 119.5252 119.7436 119.3648 120.7751 119.86 117.6301 122.1081 120.2611 109.7563 109.7575 107.9887 108.1614 110.5889 110.5859 120.9748 118.7153 120.3096 120.7299 119.5404 119.7297 120.9746 119.4435 119.5819 111.1703 110.052 111.1558 108.7019 106.9578 108.7016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 11 11 3 3 11 11 3 3 3 5 5 5 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 9 9 2 2 5 5 1 1 4 4 2 2 16 16 3 3 17 17 6 6 15 15 6 6 6 12 12 12 4 4 18 18 5 5 19 19 9 9 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 3 3 3 5 5 5 5 11 11 11 11 11 11 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">2 7 2 7 4 10 4 10 20 21 22 20 21 22 1 7 1 7 5 9 5 9 8 16 8 16 12 17 12 17 1 10 1 10 13 18 13 18 14 19 14 19 12 15 12 15 8 23 8 23 7 23 7 23 26 27 28 26 27 28 14 24 14 24 13 25 13 25 10 25 10 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0237 179.9708 -179.8965 0.0981 0.0276 -179.9846 179.9004 -0.1119 30.5361 149.2809 -90.093 -149.3195 -30.5746 90.0515 0.0104 -179.9847 -179.9949 0.01 0.0061 179.99 -179.9874 -0.0036 -0.0237 179.8794 179.9693 -0.1276 -179.9759 0.3378 0.018 -179.6683 -0.0202 179.9909 179.993 0.0041 -179.9771 0.0135 0.0053 179.9959 -179.9998 -0.2964 -0.0137 179.6897 0.0094 -179.9739 -179.8931 0.1235 -0.0326 -179.8279 179.6597 -0.1356 0.0195 179.8115 -179.9972 -0.2052 149.6153 -89.8942 30.5864 -30.3682 90.1223 -149.3971 -0.0049 -179.9859 -179.9956 0.0234 0.014 179.9308 -179.6952 0.2217 -0.005 -179.9217 179.976 0.0592</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 34807 LenC2= 6332 LenP2D= 21729.</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= 176 RedAO= T EigKep= 4.64D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 163</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="78">0.00017 0.00436 0.01039 0.01705 0.01875 0.01925 0.01981 0.02019 0.02028 0.02035 0.02052 0.02089 0.02101 0.02104 0.02111 0.02131 0.02142 0.02154 0.02163 0.02258 0.02593 0.07216 0.07296 0.07313 0.07613 0.14444 0.15987 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16030 0.16117 0.16124 0.16437 0.16776 0.22027 0.22418 0.22680 0.23507 0.24452 0.24672 0.24846 0.24977 0.25238 0.27092 0.33132 0.34129 0.34258 0.34347 0.34555 0.34649 0.34852 0.35137 0.35178 0.35234 0.35270 0.35313 0.35436 0.35584 0.37285 0.38242 0.39059 0.40927 0.41372 0.41827 0.44203 0.45204 0.45354 0.45685 0.46349 0.46933 0.47643 0.47976 0.49331 0.49822</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.59628870D-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">0.00102396 0.00000179 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000213 0.00000125 0.00000125</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.66453 2.66025 2.75898 2.71558 2.75434 2.67365 2.66737 2.72174 2.67226 2.66829 2.67138 2.07226 2.66500 2.06948 2.70038 2.87335 2.66716 2.07084 2.66877 2.06944 2.08419 2.08524 2.09325 2.07358 2.68965 2.06995 2.07108 2.09160 2.09130 2.08575 1.89495 2.19555 2.19189 1.86336 2.08658 2.33324 1.90219 2.26419 2.11681 1.86370 2.33556 2.08392 1.90039 2.25772 2.12507 2.09583 2.09835 2.08900 2.05590 2.12711 2.10015 2.07670 2.11455 2.09193 2.07939 2.10410 2.09969 2.05407 2.12643 2.10265 1.91665 1.91831 1.95613 1.88069 1.89513 1.89518 2.13453 2.07664 2.07201 2.10642 2.09243 2.08433 2.11747 2.08176 2.08394 1.94533 1.94582 1.94445 1.86851 1.87777 1.87822 0.01753 -3.12636 3.11823 -0.02566 -0.01748 3.12648 -3.11829 0.02567 0.52559 2.59167 -1.58236 -2.66367 -0.59759 1.51156 -0.01070 3.13296 3.13210 -0.00742 0.00004 -3.14048 3.14018 -0.00034 0.00234 -3.14077 -3.13766 0.00242 -3.13155 0.01796 0.00750 -3.12618 0.01064 -3.13310 -3.13183 0.00761 3.13808 -0.00258 -0.00234 3.14019 3.13103 -0.01865 -0.00793 3.12558 0.00228 -3.14119 -3.13780 0.00191 -0.00274 -3.14083 3.13106 -0.00702 -0.00212 3.13597 3.14133 -0.00377 2.07784 -2.11848 -0.01986 -1.06565 1.02122 3.11983 -0.00221 -3.14064 3.13845 0.00002 0.00325 3.14122 -3.13038 0.00760 0.00178 -3.13618 3.14023 0.00226</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">0.00000 0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00002 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00001 0.00001 0.00001 0.00004 0.00003 -0.00009 -0.00006 0.00000 -0.00002 -0.00002 0.00007 0.00002 0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00010 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00008 -0.00006 -0.00006 -0.00001 0.00007 0.00035 0.00043 -0.00009 -0.00005 -0.00045 -0.00040 -0.00006 -0.00003 -0.00005 0.00035 0.00039 0.00037 0.00011 0.00004 0.00007 -0.00001 -0.00017 -0.00002 -0.00011 0.00003 -0.00014 0.00010 -0.00020 0.00004 0.00001 -0.00006 0.00010 0.00004 0.00016 0.00012 0.00004 0.00000 -0.00013 -0.00009 0.00003 0.00007 -0.00010 -0.00003 -0.00005 0.00002 0.00018 0.00024 -0.00005 0.00000 -0.00006 -0.00006 0.00001 0.00000 -0.00009 -0.00008 -0.00014 -0.00013 0.00357 0.00367 0.00363 0.00362 0.00373 0.00369 -0.00001 0.00000 -0.00005 -0.00004 0.00006 0.00004 -0.00001 -0.00003 -0.00004 -0.00001 -0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00001 0.00003 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00003 -0.00001 -0.00004 0.00005 0.00001 -0.00009 0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00006 -0.00001 0.00002 0.00003 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00016 0.00011 0.00004 0.00001 -0.00002 -0.00010 -0.00011 0.00007 0.00006 0.00012 0.00008 -0.00004 -0.00008 0.00025 0.00023 0.00024 0.00044 0.00042 0.00043 0.00003 0.00004 0.00005 0.00006 0.00004 -0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00004 -0.00001 -0.00005 0.00002 -0.00007 0.00001 -0.00010 -0.00007 -0.00004 -0.00001 0.00006 0.00006 -0.00001 -0.00002 0.00008 0.00001 0.00003 -0.00004 -0.00008 -0.00018 -0.00002 -0.00013 0.00000 0.00009 -0.00007 0.00001 0.00007 -0.00001 0.00017 0.00009 0.00019 0.00015 0.00009 0.00008 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00000 0.00000 0.00000 0.00003 0.00000 -0.00010 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00008 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00010 0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00020 0.00021 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00013 0.00014 0.00012 -0.00005 -0.00008 -0.00011 -0.00004 0.00041 0.00049 0.00003 0.00004 -0.00049 -0.00048 0.00019 0.00020 0.00019 0.00079 0.00081 0.00079 0.00014 0.00008 0.00012 0.00005 -0.00012 -0.00005 -0.00009 -0.00001 -0.00012 0.00006 -0.00016 0.00002 -0.00005 -0.00003 0.00003 0.00005 0.00006 0.00005 0.00000 -0.00001 -0.00007 -0.00003 0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00011 0.00006 -0.00007 -0.00012 -0.00005 0.00002 -0.00006 0.00001 -0.00002 -0.00009 0.00003 -0.00004 0.00376 0.00382 0.00372 0.00371 0.00377 0.00367 0.00000 0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.66452 2.66025 2.75898 2.71561 2.75434 2.67355 2.66733 2.72175 2.67225 2.66828 2.67141 2.07229 2.66509 2.06949 2.70036 2.87338 2.66715 2.07084 2.66877 2.06944 2.08420 2.08524 2.09324 2.07355 2.68965 2.06995 2.07108 2.09154 2.09128 2.08585 1.89496 2.19552 2.19193 1.86337 2.08659 2.33322 1.90218 2.26420 2.11681 1.86370 2.33556 2.08392 1.90039 2.25773 2.12505 2.09585 2.09832 2.08902 2.05588 2.12709 2.10019 2.07669 2.11435 2.09214 2.07940 2.10409 2.09969 2.05408 2.12642 2.10265 1.91665 1.91829 1.95613 1.88071 1.89513 1.89518 2.13452 2.07667 2.07199 2.10641 2.09245 2.08433 2.11748 2.08177 2.08393 1.94532 1.94569 1.94459 1.86863 1.87772 1.87814 0.01743 -3.12640 3.11865 -0.02518 -0.01745 3.12651 -3.11878 0.02519 0.52578 2.59187 -1.58218 -2.66288 -0.59679 1.51235 -0.01056 3.13304 3.13221 -0.00737 -0.00008 -3.14053 3.14009 -0.00036 0.00222 -3.14071 -3.13781 0.00244 -3.13159 0.01793 0.00753 -3.12613 0.01070 -3.13305 -3.13184 0.00760 3.13801 -0.00261 -0.00232 3.14024 3.13100 -0.01866 -0.00795 3.12557 0.00239 -3.14113 -3.13788 0.00179 -0.00279 -3.14081 3.13100 -0.00701 -0.00214 3.13588 3.14136 -0.00381 2.08160 -2.11466 -0.01614 -1.06194 1.02499 3.12351 -0.00221 -3.14063 3.13842 0.00000 0.00328 3.14124 -3.13035 0.00760 0.00176 -3.13619 3.14019 0.00224</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">0.000071 0.000013 0.007048 0.001024</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">-6.083024e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 5 11 3 4 6 7 5 9 10 8 16 12 17 12 15 13 18 14 19 20 21 22 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.41 1.4077 1.46 1.437 1.4575 1.4148 1.4115 1.4403 1.4141 1.412 1.4136 1.0966 1.4103 1.0951 1.429 1.5205 1.4114 1.0958 1.4123 1.0951 1.1029 1.1035 1.1077 1.0973 1.4233 1.0954 1.096 1.1068 1.1067 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 5 3 3 4 1 1 2 2 2 5 1 1 4 2 2 8 3 3 12 6 6 12 4 4 13 5 5 14 1 1 1 20 20 21 7 7 8 9 9 14 10 10 13 8 8 8 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 11 11 4 6 6 2 7 7 5 9 9 4 10 10 8 16 16 12 17 17 12 15 15 13 18 18 14 19 19 20 21 22 21 22 22 8 23 23 14 24 24 13 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">108.5728 125.7956 125.5863 106.7629 119.5522 133.6848 108.9872 129.7285 121.2841 106.7824 133.8178 119.3997 108.8845 129.3577 121.7576 120.0823 120.2269 119.6907 117.7942 121.8743 120.33 118.9862 121.1547 119.8589 119.1402 120.5562 120.3036 117.6895 121.8357 120.4731 109.8159 109.9111 112.0778 107.7558 108.5832 108.5855 122.2994 118.9829 118.7174 120.689 119.8875 119.4232 121.3224 119.2763 119.401 111.459 111.4872 111.4088 107.0577 107.5883 107.6142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 5 11 11 3 3 11 11 3 3 3 5 5 5 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 9 9 2 2 5 5 1 1 4 4 2 2 16 16 3 3 17 17 6 6 15 15 6 6 6 12 12 12 4 4 18 18 5 5 19 19 9 9 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 3 3 3 5 5 5 5 11 11 11 11 11 11 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">2 7 2 7 4 10 4 10 20 21 22 20 21 22 1 7 1 7 5 9 5 9 8 16 8 16 12 17 12 17 1 10 1 10 13 18 13 18 14 19 14 19 12 15 12 15 8 23 8 23 7 23 7 23 26 27 28 26 27 28 14 24 14 24 13 25 13 25 10 25 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">1.0047 -179.1273 178.6617 -1.4703 -1.0016 179.134 -178.6647 1.4708 30.1141 148.4918 -90.6628 -152.6172 -34.2395 86.6059 -0.6133 179.5055 179.456 -0.4252 0.0025 -179.9363 179.9191 -0.0197 0.1339 -179.953 -179.7744 0.1388 -179.4243 1.0292 0.4296 -179.1169 0.6098 -179.5134 -179.4409 0.4358 179.7987 -0.1479 -0.134 179.9194 179.3947 -1.0684 -0.4545 179.0825 0.1308 -179.9767 -179.7828 0.1096 -0.1573 -179.9563 179.3966 -0.4025 -0.1215 179.6781 179.9847 -0.2157 119.0515 -121.3801 -1.1381 -61.0571 58.5114 178.7533 -0.1266 -179.9454 179.8202 0.0013 0.1862 179.9789 -179.3573 0.4353 0.1023 -179.6902 179.922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.5444"
                                 y3="1.5044"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.5297"
                                 y3="-0.4498"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.7067" y3="0.9340" z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.8794"
                                 y3="-0.7002"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.5223"
                                 y3="0.5379"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6730"
                                 y3="-1.2761"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.9704" y3="1.5354" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.9436"
                                 y3="-0.6892"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6683"
                                 y3="-1.8696"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9159"
                                 y3="0.6673"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.7980"
                                 y3="2.9316"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.0877"
                                 y3="0.6961"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0632"
                                 y3="-1.7564"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6757"
                                 y3="-0.5056"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1561"
                                 y3="-1.5599"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.5633"
                                 y3="-2.3573"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.0960"
                                 y3="2.6128"
                                 z3="0.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2054"
                                 y3="-2.8524"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.4050"
                                 y3="1.6354"
                                 z3="0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.0087"
                                 y3="3.4492"
                                 z3="-0.5250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.7331"
                                 y3="3.1397"
                                 z3="-0.5258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.8578"
                                 y3="3.2652"
                                 z3="1.0377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.0784"
                                 y3="1.1449"
                                 z3="0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6737"
                                 y3="-2.6554"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.7607"
                                 y3="-0.4394"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.9912"
                                 y3="-1.0748"
                                 z3="-0.5178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.4603"
                                 y3="-1.7805"
                                 z3="1.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.9640"
                                 y3="-2.5048"
                                 z3="-0.5207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2/h3-9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2294298 0.4529270 0.3324037</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8329</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.1142 -73.6302 -93.8780</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4266 8.9106 -11.3372 -2.3879 0.1497 -0.1765</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.5104 9.0022 1.6509 -9.2727 1.9629 -0.6331 0.3469 1.9348 -1.3343 -0.2050</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2936.4065 -1119.9708 -116.0863 53.0563 -1.3258 38.0383 -1.1941 3.0285 1.1281 -684.2086 -595.1820 -235.5610 -4.2828 -0.9270 -3.3076</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.518262"
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                                 x3="-1.753506"
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                                 z3="-0.523307">
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                                 z3="-0.01893">
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                                 y3="-1.412929"
                                 z3="-0.89534">
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                                 x3="4.853796"
                                 y3="-1.410638"
                                 z3="0.884635">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.960674"
                                 y3="-2.676446"
                                 z3="0.000184">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2/h3-9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.317678 0.000000 1.410007 1.437022 0.000000 2.317032 1.457536 2.323275 0.000000 1.407742 2.326179 2.287858 1.440285 0.000000 3.647059 1.414837 2.464216 2.640990 3.727734 0.000000 2.554334 2.482741 1.411514 3.671468 3.671065 2.867935 0.000000 4.224612 2.450545 2.832305 3.870850 4.704310 1.413636 2.486858 0.000000 3.644491 2.641623 3.724354 1.414100 2.464496 3.413829 5.034948 4.799144 0.000000 2.548832 3.677195 3.670351 2.491769 1.411996 5.041736 5.018255 6.095829 2.877824 0.000000 1.459989 3.731923 2.554958 3.730894 2.550562 4.984665 3.167787 5.331674 4.980866 3.154366 0.000000 3.776337 2.815416 2.416117 4.243806 4.655373 2.449119 1.410258 1.428979 5.441694 6.060500 4.562732 0.000000 4.199060 3.859277 4.683403 2.436284 2.808501 4.792735 6.073882 6.153204 1.411399 2.471867 5.301899 6.670217 0.000000 3.773339 4.253431 4.657519 2.826438 2.416903 5.452952 6.062553 6.692933 2.463409 1.412253 4.551960 6.924809 1.423304 0.000000 5.744387 3.852659 4.352425 5.190585 6.160957 2.556242 3.865835 1.520514 5.906229 7.529574 6.836161 2.552931 7.308172 8.008598 0.000000 4.500842 2.183209 3.462431 2.975503 4.292769 1.096591 3.964519 2.176360 3.284484 5.467255 5.905820 3.445304 4.693370 5.606822 2.765496 0.000000 2.895186 3.484654 2.196403 4.517784 4.218584 3.962879 1.095123 3.474390 5.920617 5.443380 2.973406 2.178970 6.836595 6.633091 4.731747 5.059427 0.000000 4.502450 2.982315 4.294924 2.185441 3.464997 3.291484 5.465043 4.701281 1.095839 3.973628 5.906010 5.600586 2.180310 3.456795 5.571613 2.814776 6.448493 0.000000 2.886775 4.520193 4.214404 3.491941 2.196419 5.924055 5.440427 6.856391 3.972822 1.095101 2.953920 6.628237 3.463355 2.182276 8.335963 6.448378 5.662336 5.068583 0.000000 2.107061 4.075058 2.720226 4.387387 3.396416 5.151039 2.856758 5.231066 5.718513 4.146284 1.102908 4.244686 6.181884 5.522501 6.674654 6.158205 2.363810 6.560725 3.969538 0.000000 2.108677 4.383906 3.389076 4.082862 2.733531 5.712170 4.137046 6.193056 5.161057 2.875772 1.103463 5.509591 5.223707 4.262522 7.704334 6.552758 3.962914 6.166973 2.388388 1.782223 0.000000 2.138759 4.260760 3.111980 4.247231 3.080762 5.473680 3.603825 5.776450 5.447035 3.538688 1.107701 4.967209 5.707579 4.904273 7.253552 6.388668 3.309370 6.372656 3.225752 1.795012 1.795489 0.000000 4.699803 3.912624 3.411498 5.338943 5.688328 3.436759 2.166221 2.180102 6.535556 7.081103 5.283010 1.097290 7.767089 7.995917 2.736533 4.343431 2.495015 6.661219 7.582436 4.793978 6.254943 5.623434 0.000000 5.293625 4.793004 5.726941 3.431284 3.903697 5.563679 7.099896 6.962557 2.175458 3.454549 6.385640 7.605276 1.095368 2.181147 7.999079 5.282069 7.898658 2.510163 4.355003 7.271796 6.262123 6.768058 8.701283 0.000000 4.697764 5.347427 5.690443 3.922264 3.413236 6.545302 7.083567 7.788617 3.448763 2.170115 5.273185 7.995566 2.181399 1.095967 9.101411 6.665552 7.588531 4.352019 2.503607 6.271912 4.817753 5.553344 9.058632 2.499442 0.000000 6.244724 4.496680 4.858587 5.847484 6.749838 3.285321 4.221642 2.183664 6.597739 8.125326 7.251356 2.883478 7.985672 8.650592 1.106827 3.526421 4.973414 6.280718 8.894435 6.949418 8.079253 7.766133 2.809856 8.685707 9.740762 0.000000 6.250663 4.506665 4.859798 5.860386 6.757822 3.298802 4.209991 2.183897 6.615383 8.132260 7.246355 2.866799 8.001973 8.661978 1.106668 3.547729 4.952313 6.302320 8.895946 7.065525 8.197849 7.519957 2.777094 8.704157 9.751107 1.779996 0.000000 6.207263 4.072372 4.881855 5.232929 6.388424 2.661080 4.665445 2.180682 5.691367 7.685632 7.430365 3.475693 7.100828 7.972570 1.103733 2.407625 5.622464 5.165613 8.584569 7.391158 8.237158 7.863194 3.809772 7.663972 9.045507 1.783702 1.783869 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1739018 0.4426440 0.3227683</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 34807 LenC2= 6313 LenP2D= 21601.</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= 176 RedAO= T EigKep= 4.90D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28.</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">-594.993389341010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.073958753882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080569412872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.196103829156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122145075274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.882313922822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.313789906334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.208407998767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326094075945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243217278110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034809279343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243627844891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000410566781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243644999956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017155065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243645891251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000891295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243783217822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137326572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243783417301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243783419009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243783548397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243783556507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243783556780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243783556793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.243783556816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-595.243783557</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.931541395054e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.214192220556e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.109948721714e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   402653184 MDV=   281225863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225863 LenY=   281194446</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.21152778e-02 7.20665171e-01 1.25605336e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008729567 0.038901320 -0.006924559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019318328 -0.033705189 0.000937028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008733637 0.015316687 0.000514403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005949854 -0.038879678 0.000088699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012765008 0.012561360 0.000507045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011194259 0.001220915 0.000022131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008370 0.007155221 0.000785324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001388597 -0.020045158 -0.002738518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006879594 -0.002905794 -0.000014955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003674090 0.006669989 0.000133237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000808562 -0.004739619 0.002263579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000265901 0.019836641 0.000056839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004917766 -0.019292067 -0.000023501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012204850 0.013072549 -0.000220805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006374313 -0.004411707 -0.002809407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000806606 -0.006620759 -0.000472298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160817 0.006982948 0.000199888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003244759 -0.005788288 -0.000011939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002737905 0.006430073 0.000323600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004415690 0.004987107 -0.001639749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005891416 0.003183361 -0.001645566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001972002 0.011213880 0.006016537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005970181 0.000921079 -0.000407953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003281631 -0.005007032 0.000044203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006028087 0.000893804 -0.000015435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006113131 0.002234278 -0.000644723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005654301 -0.003912054 0.006144491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083341 -0.006273867 -0.000467596</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038901320</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009734842</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">-595.254065868525</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256142492159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002076623634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256141381978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001110182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256143144400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001762422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256239625702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096481302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256239856016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256239776426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256239939275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256239942371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256239942517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256239942551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256239942558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-595.256239943</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.921354092810e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.184980642855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.095969052940e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   402653184 MDV=   281225863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225863 LenY=   281194446</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=  15576 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="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-14.041801 -9.940232 -9.936573 -9.935254 -9.904116 -9.902703 -9.902597 -9.902462 -9.901782 -9.900625 -9.900101 -9.897667 -9.896606 -9.894389 -9.885241 -0.900950 -0.770379 -0.764472 -0.716043 -0.688012 -0.674753 -0.649696 -0.638583 -0.600578 -0.567882 -0.534785 -0.517864 -0.515082 -0.464217 -0.463392 -0.433877 -0.416853 -0.406992 -0.396354 -0.393053 -0.384629 -0.376326 -0.366050 -0.363406 -0.354393 -0.350677 -0.330533 -0.316101 -0.314342 -0.304542 -0.293824 -0.288914 -0.270220 -0.244787 -0.218926 -0.187815 -0.171021 -0.054428 -0.023380 -0.003781 0.005458 0.076180 0.085321 0.098224 0.099419 0.102964 0.108826 0.123633 0.128047 0.135487 0.139056 0.140023 0.149278 0.155553 0.169212 0.173873 0.185930 0.186265 0.188779 0.213795 0.216972 0.219347 0.224404 0.237548 0.245391 0.255095 0.259441 0.268990 0.272826 0.278460 0.286085 0.287154 0.302853 0.311544 0.324243 0.331706 0.333280 0.355903 0.361059 0.364723 0.367581 0.372189 0.374343 0.384214 0.389365 0.393350 0.398892 0.405372 0.408663 0.415040 0.424878 0.429816 0.434841 0.447865 0.464578 0.476292 0.478937 0.502565 0.507736 0.514664 0.527778 0.542292 0.569229 0.599230 0.610654 0.619553 0.632029 0.650849 0.655087 0.674810 0.688437 0.701079 0.712913 0.754537 0.764803 0.837399 0.854870 0.879254 0.904396 0.929530 0.935375 0.963393 0.969506 0.980059 0.993810 1.000510 1.028910 1.045688 1.056084 1.074235 1.095124 1.109644 1.114128 1.122985 1.162083 1.171943 1.198959 1.204941 1.245124 1.258726 1.284790 1.300912 1.358478 1.432239 1.466568 1.531962 22.278314 22.461505 22.525696 22.557200 22.585694 22.592773 22.621132 22.645664 22.669406 22.690926 22.722409 22.745435 22.785187 22.823788 31.551731</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">22.045463 15.957502 15.953492 15.953479 15.956516 15.954707 15.952236 15.955085 15.951896 15.956500 15.955116 15.955427 15.954222 15.956228 15.956163 1.808043 1.557422 1.509261 1.512820 1.579035 1.620781 1.588578 1.609319 1.589331 1.494916 1.595671 1.433264 1.399930 1.345968 1.288140 1.411606 1.035031 1.388123 1.273189 1.181086 1.274363 1.427981 0.927038 1.331964 1.261742 1.000021 1.208927 1.414615 1.460376 0.990717 1.475502 1.457378 1.223328 1.102145 1.166130 1.248386 1.461548 1.370475 1.497801 1.578616 1.454426 1.241539 1.384967 1.520901 1.183917 1.160859 1.173852 1.238222 1.295546 1.150951 1.498935 1.381895 1.152565 1.147951 1.167105 1.034277 1.041036 1.436870 1.052811 1.416282 1.417234 1.494770 1.441345 1.280704 1.106156 1.487156 1.291439 1.402484 1.446215 1.629948 1.506994 1.306767 1.919354 1.435818 1.680803 1.500856 1.567270 1.413646 1.499243 2.134937 1.888563 1.783925 1.920938 1.542091 1.624200 1.505440 2.099944 1.791616 2.020881 1.881690 2.027437 2.002078 1.668564 2.247890 1.549071 2.035320 2.356658 1.503416 2.281791 2.124622 1.621314 2.237242 1.553433 2.355367 2.399880 2.828658 2.394351 2.441803 2.985723 2.212760 2.252004 2.400820 2.769742 2.623322 2.577514 2.402231 2.441652 2.999414 3.012993 2.993068 2.848001 2.905791 2.903221 2.833683 2.805737 2.944437 2.621108 2.951545 2.680382 2.543586 2.727142 2.802702 2.723404 2.793133 2.799369 2.726766 2.680117 2.661370 2.970483 2.839781 2.625617 2.736660 2.830140 2.932343 2.884709 4.215831 57.410844 57.408545 57.399713 57.405224 57.405538 57.406832 57.406742 57.399639 57.395523 57.401218 57.398987 57.393942 57.384840 57.381737 80.071285</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.921354092810D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2428.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T12:40:55.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.208316 0.195863 0.225090 0.175039 0.233816 -0.585584 -0.371693 0.491632 -0.406760 -0.384005 -0.655543 -0.422136 -0.259883 -0.230600 -0.828517 0.243446 0.233867 0.235525 0.234880 0.235599 0.235599 0.242621 0.236994 0.227237 0.227580 0.220250 0.234278 0.223720</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="47">-9.90270 -9.90260 -9.90246 -9.90178 -9.90063 -9.90010 -9.89767 -9.89661 -9.89439 -9.88524 -0.90095 -0.77038 -0.76447 -0.71604 -0.68801 -0.67475 -0.64970 -0.63858 -0.60058 -0.56788 -0.53478 -0.51786 -0.51508 -0.46422 -0.46339 -0.43388 -0.41685 -0.40699 -0.39635 -0.39305 -0.38463 -0.37633 -0.36605 -0.36341 -0.35439 -0.35068 -0.33053 -0.31610 -0.31434 -0.30454 -0.29382 -0.28891 -0.27022 -0.24479 -0.21893 -0.18781 -0.17102</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.05443 -0.02338 -0.00378 0.00546 0.07618 0.08532 0.09822 0.09942 0.10296 0.10883 0.12363 0.12805 0.13549 0.13906 0.14002 0.14928 0.15555 0.16921 0.17387 0.18593 0.18626 0.18878 0.21380 0.21697 0.21935 0.22440 0.23755 0.24539 0.25509 0.25944 0.26899 0.27283 0.27846 0.28609 0.28715 0.30285 0.31154 0.32424 0.33171 0.33328 0.35590 0.36106 0.36472 0.36758 0.37219 0.37434 0.38421 0.38936 0.39335 0.39889 0.40537 0.40866 0.41504 0.42488 0.42982 0.43484 0.44787 0.46458 0.47629 0.47894 0.50257 0.50774 0.51466 0.52778 0.54229 0.56923 0.59923 0.61065 0.61955 0.63203 0.65085 0.65509 0.67481 0.68844 0.70108 0.71291 0.75454 0.76480 0.83740 0.85487 0.87925 0.90440 0.92953 0.93537 0.96339 0.96951 0.98006 0.99381 1.00051 1.02891 1.04569 1.05608 1.07423 1.09512 1.10964 1.11413 1.12298 1.16208 1.17194 1.19896 1.20494 1.24512 1.25873 1.28479 1.30091 1.35848 1.43224 1.46657 1.53196 22.27831 22.46151 22.52570 22.55720 22.58569 22.59277 22.62113 22.64566 22.66941 22.69093 22.72241 22.74544 22.78519 22.82379 31.55173</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-14.04180 -9.94023 -9.93657 -9.93525 -9.90412 -9.90270 -9.90260 -9.90246 -9.90178 -9.90063 -9.90010 -9.89767 -9.89661 -9.89439 -9.88524 -0.90095 -0.77038 -0.76447 -0.71604 -0.68801 -0.67475 -0.64970 -0.63858 -0.60058 -0.56788 -0.53478 -0.51786 -0.51508 -0.46422 -0.46339 -0.43388 -0.41685 -0.40699 -0.39635 -0.39305 -0.38463 -0.37633 -0.36605 -0.36341 -0.35439 -0.35068 -0.33053 -0.31610 -0.31434 -0.30454 -0.29382 -0.28891 -0.27022 -0.24479 -0.21893 -0.18781 -0.17102 -0.05443 -0.02338 -0.00378 0.00546 0.07618 0.08532 0.09822 0.09942 0.10296 0.10883 0.12363 0.12805 0.13549 0.13906 0.14002 0.14928 0.15555 0.16921 0.17387 0.18593 0.18626 0.18878 0.21380 0.21697 0.21935 0.22440 0.23755 0.24539 0.25509 0.25944 0.26899 0.27283 0.27846 0.28609 0.28715 0.30285 0.31154 0.32424 0.33171 0.33328 0.35590 0.36106 0.36472 0.36758 0.37219 0.37434 0.38421 0.38936 0.39335 0.39889 0.40537 0.40866 0.41504 0.42488 0.42982 0.43484 0.44787 0.46458 0.47629 0.47894 0.50257 0.50774 0.51466 0.52778 0.54229 0.56923 0.59923 0.61065 0.61955 0.63203 0.65085 0.65509 0.67481 0.68844 0.70108 0.71291 0.75454 0.76480 0.83740 0.85487 0.87925 0.90440 0.92953 0.93537 0.96339 0.96951 0.98006 0.99381 1.00051 1.02891 1.04569 1.05608 1.07423 1.09512 1.10964 1.11413 1.12298 1.16208 1.17194 1.19896 1.20494 1.24512 1.25873 1.28479 1.30091 1.35848 1.43224 1.46657 1.53196 22.27831 22.46151 22.52570 22.55720 22.58569 22.59277 22.62113 22.64566 22.66941 22.69093 22.72241 22.74544 22.78519 22.82379 31.55173</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="176">0.59305 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10789 0.04254 0.01404 -0.01324 0.00607 -0.00443 0.01317 -0.02461 0.03415 0.00920 -0.01646 0.02369 -0.02061 0.01056 -0.01479 0.00476 0.00096 -0.00930 -0.00028 -0.00312 -0.00709 0.00160 0.00118 -0.00713 0.00226 -0.00053 0.00178 0.00920 -0.00952 0.00000 -0.00030 0.00022 0.00086 -0.00014 -0.00012 -0.00014 0.00132 0.00035 -0.00011 -0.00118 0.00004 0.02337 0.06490 0.00198 -0.01425 -0.00367 -0.01551 0.01749 0.00608 0.00564 0.00035 0.00176 -0.00082 0.00102 0.00488 0.01304 0.01423 -0.03287 0.01376 -0.00352 0.00985 0.01573 0.01254 -0.02156 -0.01603 0.00163 -0.00623 0.00748 -0.01127 -0.02857 -0.01427 0.00949 -0.02797 -0.01686 0.03485 -0.00379 -0.01132 0.00488 0.00533 0.00283 0.00781 0.00376 0.00304 -0.00410 -0.00182 -0.00126 -0.00355 -0.00038 -0.00048 0.00112 0.00125 -0.00124 0.00146 0.01859 0.00115 0.00203 0.00088 0.00058 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                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.238322 0.200181 0.227009 0.180029 0.232840 -0.595849 -0.367538 0.459835 -0.395457 -0.371285 -0.649203 -0.358866 -0.257535 -0.227018 -0.824537 0.238113 0.228838 0.233207 0.231178 0.235536 0.235649 0.239309 0.225582 0.221524 0.220628 0.226921 0.226184 0.223046</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.03533929e-02 7.46689513e-01 2.07613956e-02</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">0.1280 1.8979 0.0528</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.2978 -72.6579 -94.8658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7662 0.0195 0.2454</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9760 9.6159 -12.5919 -2.7662 0.0195 0.2454</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.5140 12.4474 1.9899 -9.9520 0.9067 0.1044 0.9724 2.7863 -0.0239 -0.0649</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2981.0125 -1151.1062 -118.5179 51.5381 -4.0203 42.7428 -7.3796 -9.3281 -5.9149 -701.1972 -609.2435 -249.3211 -2.7285 -1.9662 1.6398</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">-595.2562399</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.041E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.887E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2126011,7.149198,-9.3617991,-2.0566076,0.0145329,0.1824631</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0503534 0.7466895 0.0207614</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="-0.56950136"
                        y3="1.56709079"
                        z3="-0.00518112">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002911 0.000000363 0.000013050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000042707 -0.000043533 -0.000007416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024927 0.000028160 -0.000004122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001265 -0.000014644 -0.000012631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004740 0.000003873 0.000001777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000034461 0.000023887 0.000023024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000052387 0.000021152 -0.000007351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000053677 0.000084455 0.000021407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003304 0.000011298 -0.000004816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003337 -0.000007352 0.000004536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001039 0.000004418 -0.000003581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021255 -0.000024952 -0.000006594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000881 -0.000002670 0.000000935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002724 0.000002151 -0.000002134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013294 0.000013555 -0.000018422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009414 -0.000015746 -0.000000960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006091 0.000002490 0.000002985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001266 -0.000000613 0.000000678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000907 0.000001692 0.000001143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001161 0.000001241 -0.000002318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001284 -0.000001973 0.000004552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004810 -0.000001312 -0.000000853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011221 -0.000010490 0.000008481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001803 0.000001070 0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000259 -0.000001505 -0.000000338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000021670 -0.000017052 0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000034077 -0.000002885 -0.000005222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012385 -0.000055075 -0.000008068</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.53893121"
                        y3="-0.46833624"
                        z3="-0.01205001"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.7026723"
                        y3="0.95919494"
                        z3="0.00730747"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.89546243"
                        y3="-0.72683487"
                        z3="-0.0223172"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.54938653"
                        y3="0.55637326"
                        z3="-0.00883228"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.68215604"
                        y3="-1.30187446"
                        z3="-0.01590122"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.98450905"
                        y3="1.54968332"
                        z3="0.03157075"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.97530843"
                        y3="-0.73108586"
                        z3="0.00208147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.67796325"
                        y3="-1.90456515"
                        z3="-0.0402695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9565167"
                        y3="0.67338962"
                        z3="-0.003903"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.83020443"
                        y3="3.00304185"
                        z3="0.03538189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10387657"
                        y3="0.69188182"
                        z3="0.02688752"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.08508968"
                        y3="-1.79484191"
                        z3="-0.04168167"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.714194"
                        y3="-0.51826184"
                        z3="-0.02259782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.22047588"
                        y3="-1.60372709"
                        z3="-0.0021214"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.57004648"
                        y3="-2.39260929"
                        z3="-0.03139151"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.12034547"
                        y3="2.6359569"
                        z3="0.06078726"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.20022865"
                        y3="-2.89071637"
                        z3="-0.05206032"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.45501736"
                        y3="1.6481254"
                        z3="0.02124412"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.00085597"
                        y3="3.54737119"
                        z3="-0.4465864"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.75350616"
                        y3="3.23328251"
                        z3="-0.52330706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.94240945"
                        y3="3.37670144"
                        z3="1.07210274"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.10966318"
                        y3="1.1301342"
                        z3="0.04618566"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7030695"
                        y3="-2.69914572"
                        z3="-0.05459734"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.80848126"
                        y3="-0.45771656"
                        z3="-0.01892995"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.84563278"
                        y3="-1.4129288"
                        z3="-0.89534038"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.85379579"
                        y3="-1.41063757"
                        z3="0.88463502"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.96067356"
                        y3="-2.67644551"
                        z3="0.00018424"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2/h3-9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13N)]</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="-0.5695"
                        y3="1.56709"
                        z3="-0.00518"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.53893"
                        y3="-0.46834"
                        z3="-0.01205"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.70267"
                        y3="0.9592"
                        z3="0.00731"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.89546"
                        y3="-0.72684"
                        z3="-0.02232"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.54939"
                        y3="0.55637"
                        z3="-0.00883"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.68216"
                        y3="-1.30187"
                        z3="-0.0159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.98451"
                        y3="1.54968"
                        z3="0.03157"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.97531"
                        y3="-0.73109"
                        z3="0.00208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.67796"
                        y3="-1.90457"
                        z3="-0.04027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.95652"
                        y3="0.67339"
                        z3="-0.0039"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.8302"
                        y3="3.00304"
                        z3="0.03538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10388"
                        y3="0.69188"
                        z3="0.02689"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.08509"
                        y3="-1.79484"
                        z3="-0.04168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.71419"
                        y3="-0.51826"
                        z3="-0.0226"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.22048"
                        y3="-1.60373"
                        z3="-0.00212"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.57005"
                        y3="-2.39261"
                        z3="-0.03139"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.12034"
                        y3="2.63596"
                        z3="0.06079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.20023"
                        y3="-2.89072"
                        z3="-0.05206"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.45502"
                        y3="1.64813"
                        z3="0.02124"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.00086"
                        y3="3.54737"
                        z3="-0.44659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.75351"
                        y3="3.23328"
                        z3="-0.52331"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.94241"
                        y3="3.3767"
                        z3="1.0721"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.10966"
                        y3="1.13013"
                        z3="0.04619"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.70307"
                        y3="-2.69915"
                        z3="-0.0546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.80848"
                        y3="-0.45772"
                        z3="-0.01893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.84563"
                        y3="-1.41293"
                        z3="-0.89534"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.8538"
                        y3="-1.41064"
                        z3="0.88464"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.96067"
                        y3="-2.67645"
                        z3="0.00018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 13 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</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/C14H13N/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2/h3-9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17284.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=000146901-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000104 0.000030 0.038442 0.008258</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">-8.287881e-07</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">901.6199380098</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-0.569501"
                                 y3="1.567091"
                                 z3="-0.005181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.538931"
                                 y3="-0.468336"
                                 z3="-0.01205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.702672"
                                 y3="0.959195"
                                 z3="0.007307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.895462"
                                 y3="-0.726835"
                                 z3="-0.022317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.549387"
                                 y3="0.556373"
                                 z3="-0.008832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.682156"
                                 y3="-1.301874"
                                 z3="-0.015901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.984509"
                                 y3="1.549683"
                                 z3="0.031571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.975308"
                                 y3="-0.731086"
                                 z3="0.002081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.677963"
                                 y3="-1.904565"
                                 z3="-0.04027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.956517"
                                 y3="0.67339"
                                 z3="-0.003903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.830204"
                                 y3="3.003042"
                                 z3="0.035382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.103877"
                                 y3="0.691882"
                                 z3="0.026888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.08509"
                                 y3="-1.794842"
                                 z3="-0.041682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.714194"
                                 y3="-0.518262"
                                 z3="-0.022598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.220476"
                                 y3="-1.603727"
                                 z3="-0.002121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.570046"
                                 y3="-2.392609"
                                 z3="-0.031392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.120345"
                                 y3="2.635957"
                                 z3="0.060787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.200229"
                                 y3="-2.890716"
                                 z3="-0.05206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.455017"
                                 y3="1.648125"
                                 z3="0.021244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.000856"
                                 y3="3.547371"
                                 z3="-0.446586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.753506"
                                 y3="3.233283"
                                 z3="-0.523307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.942409"
                                 y3="3.376701"
                                 z3="1.072103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.109663"
                                 y3="1.130134"
                                 z3="0.046186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.70307"
                                 y3="-2.699146"
                                 z3="-0.054597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.808481"
                                 y3="-0.457717"
                                 z3="-0.01893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.845633"
                                 y3="-1.412929"
                                 z3="-0.89534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.853796"
                                 y3="-1.410638"
                                 z3="0.884635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.960674"
                                 y3="-2.676446"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2/h3-9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.317678 0.000000 1.410006 1.437021 0.000000 2.317033 1.457536 2.323275 0.000000 1.407743 2.326179 2.287858 1.440286 0.000000 3.647058 1.414837 2.464216 2.640990 3.727734 0.000000 2.554334 2.482740 1.411514 3.671467 3.671065 2.867934 0.000000 4.224611 2.450545 2.832305 3.870849 4.704310 1.413635 2.486857 0.000000 3.644491 2.641622 3.724353 1.414100 2.464495 3.413829 5.034947 4.799143 0.000000 2.548833 3.677195 3.670351 2.491770 1.411996 5.041736 5.018255 6.095829 2.877825 0.000000 1.459989 3.731923 2.554957 3.730894 2.550562 4.984665 3.167787 5.331674 4.980866 3.154367 0.000000 3.776338 2.815416 2.416118 4.243806 4.655374 2.449119 1.410259 1.428980 5.441695 6.060500 4.562732 0.000000 4.199061 3.859278 4.683403 2.436285 2.808500 4.792736 6.073882 6.153204 1.411399 2.471867 5.301900 6.670218 0.000000 3.773340 4.253431 4.657519 2.826438 2.416903 5.452952 6.062553 6.692932 2.463409 1.412253 4.551960 6.924810 1.423303 0.000000 5.744386 3.852659 4.352425 5.190585 6.160957 2.556242 3.865835 1.520514 5.906229 7.529575 6.836161 2.552931 7.308172 8.008598 0.000000 4.500841 2.183208 3.462431 2.975502 4.292769 1.096591 3.964519 2.176359 3.284483 5.467255 5.905820 3.445304 4.693370 5.606821 2.765496 0.000000 2.895185 3.484654 2.196403 4.517784 4.218584 3.962878 1.095124 3.474390 5.920616 5.443380 2.973405 2.178970 6.836595 6.633091 4.731747 5.059427 0.000000 4.502450 2.982315 4.294924 2.185440 3.464997 3.291484 5.465043 4.701281 1.095839 3.973628 5.906009 5.600587 2.180309 3.456794 5.571614 2.814776 6.448493 0.000000 2.886775 4.520192 4.214403 3.491941 2.196418 5.924054 5.440427 6.856391 3.972822 1.095100 2.953920 6.628237 3.463355 2.182276 8.335963 6.448377 5.662335 5.068582 0.000000 2.107061 4.075058 2.720225 4.387387 3.396417 5.151038 2.856758 5.231066 5.718513 4.146284 1.102908 4.244686 6.181884 5.522501 6.674654 6.158204 2.363810 6.560725 3.969538 0.000000 2.108677 4.383906 3.389076 4.082862 2.733532 5.712170 4.137047 6.193055 5.161057 2.875773 1.103463 5.509592 5.223707 4.262522 7.704334 6.552758 3.962914 6.166973 2.388389 1.782223 0.000000 2.138759 4.260759 3.111980 4.247230 3.080762 5.473679 3.603824 5.776449 5.447034 3.538688 1.107701 4.967208 5.707579 4.904274 7.253551 6.388667 3.309369 6.372655 3.225752 1.795012 1.795489 0.000000 4.699803 3.912624 3.411498 5.338942 5.688328 3.436758 2.166221 2.180102 6.535556 7.081103 5.283009 1.097289 7.767089 7.995916 2.736532 4.343431 2.495015 6.661219 7.582435 4.793978 6.254943 5.623433 0.000000 5.293626 4.793005 5.726941 3.431285 3.903697 5.563679 7.099896 6.962557 2.175459 3.454549 6.385640 7.605277 1.095368 2.181147 7.999080 5.282069 7.898658 2.510163 4.355003 7.271796 6.262124 6.768059 8.701284 0.000000 4.697764 5.347427 5.690442 3.922264 3.413235 6.545302 7.083567 7.788616 3.448763 2.170115 5.273186 7.995567 2.181398 1.095967 9.101411 6.665551 7.588531 4.352018 2.503607 6.271912 4.817754 5.553344 9.058631 2.499442 0.000000 6.244724 4.496681 4.858587 5.847484 6.749839 3.285321 4.221642 2.183664 6.597739 8.125327 7.251356 2.883478 7.985672 8.650592 1.106827 3.526422 4.973414 6.280718 8.894435 6.949418 8.079253 7.766133 2.809856 8.685708 9.740762 0.000000 6.250663 4.506666 4.859799 5.860385 6.757823 3.298802 4.209991 2.183898 6.615383 8.132261 7.246355 2.866799 8.001974 8.661978 1.106668 3.547730 4.952314 6.302321 8.895946 7.065525 8.197850 7.519957 2.777094 8.704158 9.751107 1.779995 0.000000 6.207264 4.072373 4.881856 5.232929 6.388425 2.661081 4.665445 2.180682 5.691368 7.685633 7.430366 3.475694 7.100829 7.972570 1.103734 2.407626 5.622465 5.165613 8.584569 7.391158 8.237159 7.863194 3.809772 7.663973 9.045507 1.783701 1.783869 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13N</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="-0.693283"
                                 y3="1.504899"
                                 z3="-0.019065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.519843"
                                 y3="-0.469877"
                                 z3="-0.004332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.608929"
                                 y3="0.964381"
                                 z3="-0.004852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.899132"
                                 y3="-0.802922"
                                 z3="-0.003946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.619082"
                                 y3="0.444514"
                                 z3="-0.004307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.704991"
                                 y3="-1.242654"
                                 z3="-0.002797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.858289"
                                 y3="1.621169"
                                 z3="0.005093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.966652"
                                 y3="-0.605033"
                                 z3="0.001073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.619162"
                                 y3="-2.019981"
                                 z3="-0.00225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.030367"
                                 y3="0.488067"
                                 z3="0.006124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.028406"
                                 y3="2.925724"
                                 z3="0.003637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.020876"
                                 y3="0.822909"
                                 z3="0.00624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.030091"
                                 y3="-1.983797"
                                 z3="0.001938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.724884"
                                 y3="-0.74161"
                                 z3="0.00714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.255643"
                                 y3="-1.411546"
                                 z3="0.002268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.649902"
                                 y3="-2.33786"
                                 z3="-0.003165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.937364"
                                 y3="2.713345"
                                 z3="0.019126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.090659"
                                 y3="-2.979953"
                                 z3="-0.003275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.578954"
                                 y3="1.435739"
                                 z3="0.020762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.23069"
                                 y3="3.505951"
                                 z3="-0.489711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.964871"
                                 y3="3.099902"
                                 z3="-0.553433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.155486"
                                 y3="3.307081"
                                 z3="1.035828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.002489"
                                 y3="1.313223"
                                 z3="0.014637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.600075"
                                 y3="-2.919181"
                                 z3="0.004197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.820813"
                                 y3="-0.738153"
                                 z3="0.015493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.866126"
                                 y3="-1.200573"
                                 z3="-0.896546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.881843"
                                 y3="-1.173668"
                                 z3="0.883177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.052201"
                                 y3="-2.496221"
                                 z3="0.020194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2/h3-9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1739018 0.4426440 0.3227683</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= 6786 NPrTT= 34807 LenC2= 6313 LenP2D= 21601.</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= 176 RedAO= T EigKep= 4.90D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28.</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">-595.022860517526</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.086195368175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063334850649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.197750777897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111555409722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.783983482164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.413767295733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.209529512605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.425546030441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.255646040121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046116527517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256129910678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000483870557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256156307348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026396669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256160102981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003795634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256231667344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071564363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256231784516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256231870848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256232011793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256232022053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256232022375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256232022405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-595.256232022417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-595.256232022</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.921353789630e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.184980582083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.095969033088e+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=124200142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113938 IEndB=      113938 NGot=   402653184 MDV=   281225571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225571 LenY=   281194154</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=  15576 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652724 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=124094524.</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= 15576 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 6.59D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 9.45D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 7.82D-01 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 2.29D-04 1.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 2.39D-08 1.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 1.60D-12 1.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 1.02D-15 3.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 405 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 164.83 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">253.107 9.897 170.752 -0.264 0.914 70.620</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">486.589 27.250 361.731 -0.369 1.313 108.859</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">PT1369S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T12:46:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-14.04181 -9.94023 -9.93658 -9.93525 -9.90412 -9.90270 -9.90260 -9.90247 -9.90178 -9.90063 -9.90010 -9.89767 -9.89661 -9.89439 -9.88524 -0.90095 -0.77038 -0.76447 -0.71604 -0.68801 -0.67475 -0.64970 -0.63858 -0.60058 -0.56788 -0.53479 -0.51786 -0.51508 -0.46422 -0.46339 -0.43388 -0.41685 -0.40699 -0.39635 -0.39305 -0.38463 -0.37633 -0.36605 -0.36340 -0.35439 -0.35068 -0.33053 -0.31610 -0.31434 -0.30455 -0.29382 -0.28891 -0.27022 -0.24479 -0.21892 -0.18781 -0.17102</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.05443 -0.02338 -0.00378 0.00546 0.07618 0.08532 0.09822 0.09942 0.10297 0.10883 0.12364 0.12804 0.13549 0.13906 0.14002 0.14928 0.15555 0.16921 0.17387 0.18593 0.18626 0.18878 0.21379 0.21697 0.21935 0.22440 0.23755 0.24540 0.25509 0.25945 0.26898 0.27283 0.27846 0.28608 0.28715 0.30285 0.31155 0.32424 0.33170 0.33328 0.35590 0.36106 0.36473 0.36758 0.37219 0.37434 0.38420 0.38937 0.39335 0.39889 0.40537 0.40866 0.41503 0.42485 0.42982 0.43484 0.44783 0.46458 0.47629 0.47892 0.50257 0.50773 0.51466 0.52775 0.54229 0.56925 0.59923 0.61064 0.61954 0.63202 0.65086 0.65509 0.67481 0.68842 0.70109 0.71291 0.75454 0.76480 0.83740 0.85488 0.87926 0.90439 0.92953 0.93537 0.96339 0.96951 0.98005 0.99381 1.00051 1.02893 1.04570 1.05608 1.07423 1.09512 1.10964 1.11413 1.12299 1.16208 1.17195 1.19894 1.20495 1.24513 1.25871 1.28479 1.30091 1.35849 1.43223 1.46657 1.53197 22.27831 22.46151 22.52570 22.55720 22.58569 22.59277 22.62113 22.64566 22.66941 22.69092 22.72241 22.74544 22.78519 22.82379 31.55173</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.238411 0.200269 0.227064 0.179988 0.232880 -0.595840 -0.367566 0.459788 -0.395458 -0.371339 -0.649229 -0.358818 -0.257526 -0.226996 -0.824569 0.238105 0.228835 0.233192 0.231208 0.235540 0.235663 0.239316 0.225577 0.221520 0.220622 0.226935 0.226198 0.223050</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.238411 0.200269 0.227064 0.179988 0.232880 -0.357735 -0.138730 0.459788 -0.162265 -0.140131 0.061290 -0.133241 -0.036007 -0.006374 -0.148386</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">1.14021507e-02 7.48470660e-01 1.05327866e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.53106798e+02 9.89679886e+00 1.70751579e+02 -2.64217909e-01 9.13862958e-01 7.06204793e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.0486 0.0002 0.0005 0.0007 1.6478 6.6475 55.1263 57.7115 93.2252</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">55.1053 57.6426 93.2145 113.9669 132.1287 174.0148 223.9273 262.0568 295.1615 331.8786 364.4628 393.4583 425.6436 451.4702 506.1840 550.1202 566.5493 582.5078 595.0851 626.8971 689.1155 723.0251 733.7484 751.8200 775.8284 802.5909 842.7465 850.2506 864.2929 895.0964 932.6220 939.2811 970.3353 984.0932 1012.4657 1024.5985 1048.1557 1052.5606 1116.2516 1123.2869 1128.3826 1153.9684 1166.8098 1189.6009 1241.2511 1255.6051 1301.9455 1329.4255 1356.5949 1391.1059 1399.8186 1404.3608 1434.4794 1438.8685 1464.8833 1471.4360 1471.9821 1476.2963 1484.1959 1495.4509 1498.2378 1581.7429 1589.5349 1615.2616 1642.2722 2970.1679 2972.0242 3048.0891 3058.6743 3079.5597 3095.1348 3117.8151 3124.4001 3126.9126 3133.2810 3146.9091 3147.2035 3163.4339</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">1.0533 1.0608 3.5050 3.2716 3.5264 3.8652 3.6911 2.5582 4.6289 2.9516 4.7515 5.7713 3.0370 2.8440 5.1622 4.9594 3.6622 4.6209 3.3257 6.5121 5.0853 5.8061 2.3536 1.8362 2.8944 1.4403 3.7196 1.4896 4.8204 1.4299 1.3968 1.3480 1.3084 1.7279 2.3492 2.0770 1.5220 4.5945 1.3111 1.6504 1.5406 1.4066 1.1664 1.9503 2.1189 1.9447 1.7308 2.1511 3.4504 3.9042 1.3788 3.4305 1.8601 2.4381 1.8378 1.0461 1.5683 1.1453 1.2870 2.6081 1.9764 6.8220 6.5883 7.2785 7.5106 1.0393 1.0373 1.0978 1.0949 1.0984 1.1005 1.0877 1.0852 1.0911 1.0893 1.0956 1.0951 1.1002</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0019 0.0021 0.0179 0.0250 0.0363 0.0690 0.1090 0.1035 0.2376 0.1915 0.3719 0.5264 0.3242 0.3415 0.7793 0.8843 0.6926 0.9238 0.6939 1.5079 1.4228 1.7883 0.7466 0.6115 1.0265 0.5466 1.5565 0.6345 2.1215 0.6750 0.7158 0.7007 0.7258 0.9859 1.4188 1.2847 0.9852 2.9990 0.9625 1.2269 1.1557 1.1036 0.9356 1.6262 1.9234 1.8064 1.7285 2.2399 3.7413 4.4515 1.5918 3.9862 2.2552 2.9740 2.3236 1.3345 2.0021 1.4706 1.6703 3.4365 2.6139 10.0562 9.8077 11.1887 11.9348 5.4020 5.3986 6.0092 6.0350 6.1374 6.2113 6.2297 6.2416 6.2855 6.3010 6.3926 6.3906 6.4866</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.5275 0.0645 3.6492 0.4076 2.1437 0.4825 0.0465 0.8837 0.0219 1.2021 3.5760 0.7057 7.0286 0.0123 0.6723 7.1496 5.8884 2.2296 9.1115 3.9789 2.2678 0.3057 29.2207 59.7668 8.4084 53.9642 11.2933 0.0371 1.0863 6.5989 2.0370 0.5915 0.0074 7.5150 1.8433 17.7545 11.3996 1.5803 7.1208 14.6094 11.2809 11.4169 7.2547 0.0093 6.5964 34.7758 7.8742 51.2146 24.0146 1.5948 14.0144 9.6764 7.8017 3.3799 13.1110 12.4457 51.5823 41.9319 32.8740 34.2787 55.8399 1.1848 4.6484 21.9795 5.5612 95.5555 45.0222 24.6435 26.6720 18.2407 11.2729 12.3715 0.0873 15.5521 5.3487 12.3677 46.5731 33.6652</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">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</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="28">14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">195.10480</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1537.38682 4077.18414 5591.44576</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99982 -0.01888 -3.0E-5 0.01888 0.99982 1.8E-4 3.0E-5 -1.8E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05634 0.02124 0.01549</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.17390 0.44264 0.32277</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">598735.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="78">79.28 82.93 134.11 163.97 190.10 250.37 322.18 377.04 424.67 477.50 524.38 566.10 612.41 649.56 728.28 791.50 815.14 838.10 856.19 901.96 991.48 1040.27 1055.70 1081.70 1116.24 1154.75 1212.52 1223.32 1243.52 1287.84 1341.83 1351.41 1396.09 1415.89 1456.71 1474.17 1508.06 1514.40 1606.04 1616.16 1623.49 1660.30 1678.78 1711.57 1785.88 1806.53 1873.21 1912.74 1951.84 2001.49 2014.02 2020.56 2063.89 2070.21 2107.64 2117.07 2117.85 2124.06 2135.42 2151.62 2155.63 2275.77 2286.98 2324.00 2362.86 4273.40 4276.07 4385.51 4400.74 4430.79 4453.20 4485.83 4495.31 4498.92 4508.09 4527.69 4528.12 4551.47</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.228046</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.240731</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.241676</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.188654</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-595.028186</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-595.015501</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-595.014556</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-595.067578</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">151.061</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">50.060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">111.594</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.710</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.928</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">149.284</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">44.098</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">37.956</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.625</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.536</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.591</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.200</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.915</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.392</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.927</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.648</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.444</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.251</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.545</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.103</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.484</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.987</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.414</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.873</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.810</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.358</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.791</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.236</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.643</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.139</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.544</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.104</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.511</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.069</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.481</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.042</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.458</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.168063e-86</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-86.774529</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-199.805737</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.131603e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.119265</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">41.721149</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.579732e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.763228</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">8.665152</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.107117e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.029857</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.489429</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.211924e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.326180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.566568</scalar>
                     </list>
                  </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">0.0290 1.9024 0.0268</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9028</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.9943 -73.0756 -94.8684</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1790 -0.0207 -0.0311</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3185 9.2372 -12.5556 -3.1790 -0.0207 -0.0311</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.4279 17.4529 0.6757 -7.1229 4.1733 -0.1934 4.8874 5.7207 -0.3579 0.0901</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2986.3635 -1149.3501 -118.3032 5.1582 1.3365 -6.9080 -2.1718 -0.9572 2.4323 -699.5692 -608.6551 -250.2995 -1.6490 -0.3183 -17.4171</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="52">(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-595.256232</scalar>
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                        <array dataType="xsd:double" id="a1.38" size="3">-0.000009618 0.000022158 -0.000006751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000030747 -0.000082110 -0.000016198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000022050 0.000038299 0.000000990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000152 -0.000006874 -0.000000296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000062468 0.000039842 -0.000021304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000027119 -0.000026988 -0.000010497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000017161 -0.000007076 0.000004557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000039809 -0.000005250 0.000005437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000021813 0.000006502 -0.000010460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000028085 -0.000009016 -0.000001927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000020382 0.000008303 0.000002538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000001158 -0.000004760 -0.000001814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000014183 0.000019226 0.000002992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000000189 0.000004759 0.000000212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000001650 -0.000005407 -0.000000211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000001781 -0.000029009 -0.000004306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000007392 -0.000025480 0.000004449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000010114 -0.000037436 -0.000008478</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.538931"
                        y3="-0.468336"
                        z3="-0.01205"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.702672"
                        y3="0.959195"
                        z3="0.007307"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.895462"
                        y3="-0.726835"
                        z3="-0.022317"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.549387"
                        y3="0.556373"
                        z3="-0.008832"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.682156"
                        y3="-1.301874"
                        z3="-0.015901"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.984509"
                        y3="1.549683"
                        z3="0.031571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.975308"
                        y3="-0.731086"
                        z3="0.002081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.677963"
                        y3="-1.904565"
                        z3="-0.04027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.956517"
                        y3="0.67339"
                        z3="-0.003903"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.830204"
                        y3="3.003042"
                        z3="0.035382"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.103877"
                        y3="0.691882"
                        z3="0.026888"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.08509"
                        y3="-1.794842"
                        z3="-0.041682"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.714194"
                        y3="-0.518262"
                        z3="-0.022598"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.220476"
                        y3="-1.603727"
                        z3="-0.002121"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.570046"
                        y3="-2.392609"
                        z3="-0.031392"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.120345"
                        y3="2.635957"
                        z3="0.060787"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.200229"
                        y3="-2.890716"
                        z3="-0.05206"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.455017"
                        y3="1.648125"
                        z3="0.021244"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.000856"
                        y3="3.547371"
                        z3="-0.446586"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.753506"
                        y3="3.233283"
                        z3="-0.523307"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.942409"
                        y3="3.376701"
                        z3="1.072103"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.109663"
                        y3="1.130134"
                        z3="0.046186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.70307"
                        y3="-2.699146"
                        z3="-0.054597"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.808481"
                        y3="-0.457717"
                        z3="-0.01893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.845633"
                        y3="-1.412929"
                        z3="-0.89534"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.853796"
                        y3="-1.410638"
                        z3="0.884635"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.960674"
                        y3="-2.676446"
                        z3="0.000184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N/c1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2/h3-9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,13,14,9,10,12,7,6,8,4,2,5,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s4;s5;s1;s7s8;s9;s10s13;s8;s6;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
