<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135633</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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="-0.2300"
                        y3="-1.2664"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.6309"
                        y3="-1.0427"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4456"
                        y3="1.6029"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a4" x3="0.8903" y3="0.8903" z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6600"
                        y3="0.6987"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9556"
                        y3="-0.5162"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5144"
                        y3="-0.7018"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0752"
                        y3="1.6385"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2041"
                        y3="-1.1497"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9434"
                        y3="1.2615"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6543"
                        y3="-1.5148"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3774"
                        y3="-0.3951"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3132"
                        y3="0.9968"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.0716"
                        y3="0.4419"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9272"
                        y3="-0.9439"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4936"
                        y3="2.2397"
                        z3="-0.8924"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4933"
                        y3="2.2406"
                        z3="0.8916"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1543"
                        y3="-2.2754"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0375"
                        y3="2.7249"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.2574"
                        y3="-2.2367"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0687"
                        y3="2.3412"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.5582"
                        y3="-2.5978"
                        z3="-0.0009"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2214"
                        y3="1.5941"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0635"
                        y3="0.8843"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.8069"
                        y3="-1.5809"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6788"
                        y3="-2.0529"
                        z3="-0.0014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.4824"
                        y3="-0.4971"
                        z3="-0.0021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</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/C13H12N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-6,8,15H,7,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,13,3,9,5,4,12,7,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s7;s2s9;s8s12;s10;s11s14;s3;s3;s1;s8;s9;s10;s11;s13;s14;s15;s2;s2;/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-17777.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=000135633.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">000135633</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 7 18 12 26 27 4 5 16 17 6 8 7 10 9 11 13 19 12 20 14 21 15 22 13 23 15 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.403 1.403 1.0118 1.4109 1.0113 1.0113 1.5141 1.514 1.0973 1.0973 1.408 1.4014 1.408 1.4014 1.4 1.4001 1.3944 1.0871 1.395 1.0883 1.3945 1.0869 1.3951 1.0873 1.3934 1.087 1.3933 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 7 12 12 26 4 4 4 5 5 16 3 3 6 3 3 7 1 1 4 1 1 5 4 4 13 6 6 12 5 5 14 7 7 15 2 2 9 8 8 12 10 10 15 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">7 18 18 26 27 27 5 16 17 16 17 17 6 8 8 7 10 10 4 9 9 5 11 11 13 19 19 12 20 20 14 21 21 15 22 22 9 13 13 12 23 23 15 24 24 14 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">123.9466 118.0334 118.02 120.0368 120.0274 119.9343 115.2534 108.1704 108.1658 108.169 108.1726 108.7631 120.7347 119.6533 119.612 120.7348 119.6514 119.6139 119.6658 120.7724 119.5618 119.6648 120.7733 119.5619 120.3305 120.2827 119.3868 120.3495 119.7108 119.9396 120.3243 120.2981 119.3776 120.3464 120.4264 119.2273 119.9307 119.9632 120.106 120.0402 119.2688 120.6911 120.0484 119.9654 119.9862 120.1051 119.9349 119.96</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">7 7 18 18 6 6 18 18 26 26 27 27 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 1 1 4 4 1 1 5 5 4 4 19 19 6 6 20 20 5 5 21 21 7 7 22 22 2 2 9 9 10 10 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 6 6 6 7 7 7 7 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">4 9 4 9 5 11 5 11 9 13 9 13 6 8 6 8 6 8 7 10 7 10 7 10 1 9 1 9 13 19 13 19 1 11 1 11 14 21 14 21 12 20 12 20 15 22 15 22 12 23 12 23 2 13 2 13 15 24 15 24 14 25 14 25 8 23 8 23 11 25 11 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.02 179.9943 -179.9618 0.0525 0.0013 179.9867 179.9431 -0.0715 0.251 -179.8381 179.8207 -0.2684 0.0332 -179.9945 -121.1439 58.8285 121.2113 -58.8163 -0.0515 179.9938 121.1263 -58.8284 -121.226 58.8194 0.0006 179.9865 -179.9718 0.0141 -179.9773 0.0154 -0.0046 179.988 0.036 -179.9496 179.9906 0.005 179.9548 -0.0383 -0.0003 -179.9935 179.9667 -0.0325 -0.0191 179.9818 -179.995 0.0032 -0.0096 179.9886 -0.0001 -179.9814 -179.9928 0.0259 179.9252 0.0144 -0.0757 -179.9864 0.0001 179.994 179.9934 -0.0127 0.0095 -179.9945 -179.9887 0.0073 -179.9154 0.0655 -0.0047 179.9762 -0.0047 179.9993 -179.9986 0.0054</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">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 6037 LenP2D= 20755.</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= 174 RedAO= T EigKep= 3.68D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 3 out of a maximum of 159</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="75">0.00736 0.01349 0.01464 0.01547 0.01548 0.01652 0.01663 0.01791 0.01924 0.01952 0.01973 0.02112 0.02114 0.02116 0.02118 0.02120 0.02121 0.02160 0.02161 0.02164 0.02170 0.02170 0.04157 0.06267 0.10213 0.11096 0.14341 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16049 0.20294 0.22056 0.22548 0.23135 0.23607 0.24009 0.24105 0.24758 0.25000 0.25085 0.29975 0.30649 0.33807 0.33984 0.35026 0.35079 0.35144 0.35163 0.35207 0.35261 0.35440 0.38573 0.41332 0.41656 0.41857 0.42482 0.43650 0.44446 0.45087 0.45398 0.45622 0.45751 0.45762 0.45926 0.45983 0.46055 0.46494 0.46604 0.49705</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17173592D-05.</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">0.00104492 0.00000161 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000125 0.00000042 0.00000042</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 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 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="149">2.65971 2.65654 1.92689 2.64623 1.91796 1.91788 2.88861 2.88882 2.09772 2.09770 2.69125 2.66641 2.69378 2.66806 2.67839 2.68508 2.66445 2.07424 2.68274 2.07603 2.67275 2.07436 2.66411 2.07475 2.69131 2.07182 2.67310 2.06971 2.07097 2.15769 2.06478 2.06071 2.11101 2.10166 2.07050 1.98956 1.91106 1.91108 1.90212 1.90218 1.84200 2.12033 2.11184 2.05101 2.11409 2.10338 2.06571 2.08936 2.08362 2.11020 2.09533 2.09094 2.09691 2.13989 2.06919 2.07410 2.10475 2.08860 2.08983 2.12766 2.06966 2.08586 2.10112 2.08822 2.09385 2.10333 2.10442 2.07544 2.08508 2.10107 2.09703 2.07959 2.10117 2.10243 2.09538 2.08826 2.09955 -0.00031 3.14132 -3.14109 0.00054 0.00024 -3.14134 3.14103 -0.00055 0.00274 -3.13911 3.13908 -0.00277 0.00042 -3.14124 -2.13524 1.00628 2.13617 -1.00549 -0.00048 3.14118 2.14008 -1.00144 -2.14110 1.00056 -0.00005 3.14150 -3.14158 -0.00003 -3.14152 0.00006 0.00001 3.14159 0.00018 -3.14143 -3.14148 0.00010 3.14147 -0.00012 -0.00005 3.14154 -3.14155 -0.00008 0.00008 3.14155 3.14151 -0.00008 -0.00007 3.14153 -0.00004 -3.14153 3.14157 0.00007 3.14123 -0.00011 -0.00024 -3.14158 -0.00002 3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14125 0.00024 0.00009 3.14159 0.00005 -3.14155 -3.14155 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00035 -0.00013 -0.00020 -0.00064 0.00004 0.00005 -0.00080 -0.00056 0.00016 0.00016 -0.00017 0.00009 -0.00019 0.00000 -0.00025 0.00012 -0.00084 0.00011 -0.00024 -0.00013 -0.00056 0.00004 -0.00054 -0.00013 0.00038 -0.00016 -0.00012 -0.00022 -0.00006 -0.00024 0.00009 0.00015 0.00027 0.00024 -0.00051 0.00010 0.00005 0.00005 -0.00003 -0.00004 -0.00016 0.00018 0.00030 -0.00048 0.00004 0.00014 -0.00018 -0.00014 -0.00005 0.00019 0.00005 0.00009 -0.00014 0.00038 -0.00017 -0.00021 0.00026 -0.00016 -0.00010 0.00026 -0.00017 -0.00008 0.00016 -0.00030 0.00014 0.00037 0.00010 -0.00047 0.00012 0.00010 -0.00022 -0.00008 -0.00001 0.00008 -0.00002 -0.00001 0.00002 0.00000 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 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 0.00011 0.00011 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">-0.00002 -0.00082 0.00015 -0.00316 0.00017 0.00025 -0.00190 -0.00067 0.00084 0.00084 0.00002 -0.00056 -0.00004 -0.00062 -0.00088 0.00003 -0.00171 0.00082 0.00029 0.00021 -0.00083 0.00065 -0.00076 0.00016 0.00124 -0.00004 0.00009 -0.00020 0.00020 -0.00122 0.00083 0.00038 0.00121 0.00077 -0.00198 -0.00080 0.00097 0.00098 0.00105 0.00104 -0.00347 0.00072 0.00120 -0.00193 0.00050 0.00064 -0.00114 0.00033 -0.00145 0.00112 0.00046 -0.00080 0.00034 0.00207 -0.00100 -0.00107 0.00009 -0.00030 0.00021 0.00152 -0.00141 -0.00011 -0.00007 -0.00136 0.00143 0.00054 0.00027 -0.00081 -0.00055 0.00101 -0.00046 -0.00091 0.00004 0.00087 0.00027 -0.00052 0.00025 0.00000 -0.00001 -0.00004 -0.00006 0.00004 0.00006 0.00008 0.00010 -0.00025 -0.00016 0.00021 0.00029 -0.00002 0.00004 -0.00155 -0.00149 0.00151 0.00157 0.00005 -0.00003 0.00154 0.00146 -0.00144 -0.00153 -0.00001 0.00000 -0.00007 -0.00005 -0.00003 -0.00002 0.00003 0.00004 -0.00006 -0.00008 0.00002 0.00000 0.00007 0.00007 -0.00001 -0.00001 0.00006 0.00004 0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00007 -0.00001 0.00009 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00116 0.00048 -0.00059 0.00074 0.00000 -0.00003 -0.00163 -0.00173 0.00004 0.00004 -0.00034 0.00082 -0.00028 0.00064 0.00029 0.00060 -0.00067 -0.00019 -0.00058 -0.00051 -0.00062 -0.00028 -0.00065 -0.00050 0.00034 -0.00044 -0.00017 -0.00051 -0.00026 -0.00004 -0.00040 0.00043 0.00118 0.00131 -0.00248 0.00117 0.00043 0.00043 -0.00075 -0.00077 -0.00066 0.00018 0.00089 -0.00107 -0.00048 0.00040 0.00008 -0.00083 0.00082 0.00001 -0.00001 0.00096 -0.00094 0.00046 -0.00018 -0.00028 0.00147 -0.00073 -0.00073 0.00023 -0.00002 -0.00021 0.00102 -0.00113 0.00011 0.00149 0.00035 -0.00184 0.00098 0.00024 -0.00122 0.00006 -0.00002 -0.00004 -0.00045 0.00040 0.00005 0.00000 0.00002 -0.00015 -0.00014 0.00002 -0.00003 0.00017 0.00013 -0.00064 -0.00072 0.00075 0.00068 0.00004 -0.00003 -0.00013 -0.00020 0.00018 0.00011 -0.00002 0.00008 0.00079 0.00089 -0.00081 -0.00072 -0.00003 -0.00005 0.00003 0.00002 0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00004 -0.00010 -0.00006 -0.00006 -0.00004 0.00004 0.00006 -0.00008 -0.00003 -0.00006 -0.00002 0.00008 0.00007 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00001 0.00009 -0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00114 -0.00034 -0.00045 -0.00242 0.00017 0.00022 -0.00353 -0.00240 0.00089 0.00088 -0.00031 0.00026 -0.00032 0.00003 -0.00059 0.00062 -0.00238 0.00063 -0.00029 -0.00031 -0.00145 0.00036 -0.00142 -0.00034 0.00159 -0.00048 -0.00009 -0.00070 -0.00006 -0.00125 0.00044 0.00082 0.00240 0.00207 -0.00446 0.00037 0.00141 0.00141 0.00030 0.00027 -0.00413 0.00091 0.00209 -0.00300 0.00002 0.00104 -0.00107 -0.00050 -0.00063 0.00113 0.00045 0.00015 -0.00060 0.00253 -0.00118 -0.00135 0.00156 -0.00103 -0.00053 0.00175 -0.00143 -0.00032 0.00095 -0.00249 0.00154 0.00203 0.00062 -0.00265 0.00043 0.00125 -0.00168 -0.00085 0.00002 0.00083 -0.00018 -0.00012 0.00030 0.00000 0.00000 -0.00020 -0.00019 0.00005 0.00003 0.00025 0.00023 -0.00089 -0.00088 0.00096 0.00097 0.00002 0.00002 -0.00169 -0.00169 0.00169 0.00169 0.00003 0.00004 0.00234 0.00235 -0.00226 -0.00224 -0.00004 -0.00004 -0.00003 -0.00004 0.00004 0.00002 0.00003 0.00002 -0.00007 -0.00004 -0.00008 -0.00006 0.00001 0.00003 0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00007 0.00006 0.00004 0.00004 0.00003 -0.00001 0.00004 0.00001 0.00009 0.00008 0.00005 0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00006 -0.00008 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.66085 2.65620 1.92644 2.64382 1.91813 1.91810 2.88508 2.88642 2.09860 2.09858 2.69094 2.66667 2.69347 2.66809 2.67781 2.68570 2.66207 2.07487 2.68245 2.07572 2.67131 2.07472 2.66270 2.07441 2.69290 2.07135 2.67302 2.06901 2.07091 2.15644 2.06522 2.06153 2.11340 2.10374 2.06604 1.98994 1.91247 1.91249 1.90242 1.90245 1.83787 2.12124 2.11393 2.04801 2.11411 2.10442 2.06465 2.08886 2.08299 2.11133 2.09578 2.09110 2.09631 2.14242 2.06801 2.07275 2.10631 2.08757 2.08930 2.12941 2.06823 2.08554 2.10207 2.08572 2.09539 2.10536 2.10504 2.07279 2.08551 2.10232 2.09536 2.07874 2.10119 2.10326 2.09520 2.08814 2.09985 -0.00031 3.14133 -3.14129 0.00035 0.00030 -3.14131 3.14128 -0.00032 0.00185 -3.13999 3.14004 -0.00180 0.00044 -3.14122 -2.13693 1.00459 2.13786 -1.00380 -0.00045 3.14123 2.14242 -0.99909 -2.14336 0.99832 -0.00009 3.14146 3.14157 -0.00007 -3.14149 0.00008 0.00004 -3.14158 0.00011 -3.14147 -3.14157 0.00004 3.14149 -0.00009 -0.00003 3.14158 -3.14157 -0.00007 0.00007 3.14157 3.14158 -0.00002 -0.00003 3.14156 -0.00001 -3.14154 -3.14157 0.00008 3.14132 -0.00003 -0.00018 -3.14153 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14135 0.00019 0.00001 3.14154 0.00001 -3.14157 -3.14158 0.00002</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">0.000838 0.000191 0.005421 0.001045</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.368250e-05</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 7 18 12 26 27 4 5 16 17 6 8 7 10 9 11 13 19 12 20 14 21 15 22 13 23 15 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4075 1.4058 1.0197 1.4003 1.0149 1.0149 1.5286 1.5287 1.1101 1.1101 1.4241 1.411 1.4255 1.4119 1.4173 1.4209 1.41 1.0976 1.4196 1.0986 1.4144 1.0977 1.4098 1.0979 1.4242 1.0964 1.4145 1.0952 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0008|-DE/DX =   -0.0006|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0008|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 7 12 12 26 4 4 4 5 5 16 3 3 6 3 3 7 1 1 4 1 1 5 4 4 13 6 6 12 5 5 14 7 7 15 2 2 9 8 8 12 10 10 15 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">7 18 18 26 27 27 5 16 17 16 17 17 6 8 8 7 10 10 4 9 9 5 11 11 13 19 19 12 20 20 14 21 21 15 22 22 9 13 13 12 23 23 15 24 24 14 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">123.6267 118.3033 118.07 120.9518 120.4165 118.631 113.9937 109.4958 109.4966 108.9837 108.9871 105.539 121.4861 120.9998 117.5141 121.1285 120.5149 118.3566 119.7116 119.3827 120.9057 120.0535 119.8022 120.1444 122.6067 118.5561 118.8373 120.5934 119.6682 119.7384 121.9059 118.583 119.5111 120.3852 119.646 119.9688 120.5118 120.5744 118.9138 119.4663 120.3825 120.1512 119.1516 120.3882 120.4602 120.0563 119.6483 120.2954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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">7 7 18 18 6 6 18 18 26 26 27 27 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 1 1 4 4 1 1 5 5 4 4 19 19 6 6 20 20 5 5 21 21 7 7 22 22 2 2 9 9 10 10 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">6 6 6 6 7 7 7 7 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">4 9 4 9 5 11 5 11 9 13 9 13 6 8 6 8 6 8 7 10 7 10 7 10 1 9 1 9 13 19 13 19 1 11 1 11 14 21 14 21 12 20 12 20 15 22 15 22 12 23 12 23 2 13 2 13 15 24 15 24 14 25 14 25 8 23 8 23 11 25 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.0176 179.9847 -179.9713 0.0309 0.014 -179.9853 179.9678 -0.0315 0.157 -179.8577 179.856 -0.1587 0.024 -179.9797 -122.3405 57.6558 122.3935 -57.6102 -0.0274 179.9765 122.6175 -57.3785 -122.6761 57.3279 -0.003 179.9947 180.0006 -0.0017 -179.996 0.0032 0.0004 -180.0004 0.0101 -179.9906 -179.9938 0.0055 179.9932 -0.007 -0.003 179.9969 -179.9975 -0.0046 0.0047 179.9976 179.9953 -0.0046 -0.004 179.9961 -0.0021 -179.9967 -180.0012 0.0041 179.9793 -0.0063 -0.0136 -179.9992 -0.0011 -180.0008 179.9991 -0.0007 -0.0001 180.0003 -180.0002 0.0001 -179.9806 0.014 0.005 179.9996 0.0026 -179.9977 -179.9976</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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.2300"
                                 y3="-1.2664"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.6309"
                                 y3="-1.0427"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.4456"
                                 y3="1.6029"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.8903" y3="0.8903" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.6600"
                                 y3="0.6987"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.9556"
                                 y3="-0.5162"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5144"
                                 y3="-0.7018"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.0752"
                                 y3="1.6385"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2041"
                                 y3="-1.1497"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9434"
                                 y3="1.2615"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6543"
                                 y3="-1.5148"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3774"
                                 y3="-0.3951"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3132"
                                 y3="0.9968"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.0716"
                                 y3="0.4419"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9272"
                                 y3="-0.9439"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.4936"
                                 y3="2.2397"
                                 z3="-0.8924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.4933"
                                 y3="2.2406"
                                 z3="0.8916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.1543"
                                 y3="-2.2754"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0375"
                                 y3="2.7249"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.2574"
                                 y3="-2.2367"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0687"
                                 y3="2.3412"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.5582"
                                 y3="-2.5978"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.2214"
                                 y3="1.5941"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0635"
                                 y3="0.8843"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.8069"
                                 y3="-1.5809"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6788"
                                 y3="-2.0529"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.4824"
                                 y3="-0.4971"
                                 z3="-0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-6,8,15H,7,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,13,3,9,5,4,12,7,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s7;s2s9;s8s12;s10;s11s14;s3;s3;s1;s8;s9;s10;s11;s13;s14;s15;s2;s2;/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">1.8966117 0.3409911 0.2895582</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            dictRef="x:label"
                            size="174">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">1.15900 0.83125 0.81060 0.75759 0.96161 0.97864 1.21268 0.11425 0.17167 0.48686 1.15902 0.83143 0.80824 0.75823 0.94892 0.96884 1.23852 0.20429 0.21132 0.58875 1.17417 0.81411 0.72081 0.67906 0.87334 0.90534 0.93710 0.09172 0.17138 0.23443 1.17423 0.81400 0.74416 0.36322 0.90781 0.89346 0.83670 -0.10855 -0.18508 0.22927 1.17429 0.81394 0.75111 0.36228 0.92178 0.89794 0.79981 -0.10941 -0.17423 0.22043 1.17432 0.81386 0.76156 0.32125 0.86960 0.92303 0.80566 -0.04592 -0.04757 0.19081 1.17432 0.81387 0.76219 0.32175 0.85402 0.93843 0.80947 -0.00111 -0.04701 0.19278 1.17435 0.81403 0.75086 0.54298 0.92685 0.94185 0.76480 0.00724 0.19474 0.25062 1.17416 0.81412 0.73399 0.53558 0.90889 0.91580 0.86591 0.19284 0.20849 0.29696 1.17434 0.81404 0.75144 0.53927 0.92612 0.94306 0.76850 0.00735 0.20446 0.24876 1.17428 0.81409 0.74580 0.51608 0.91930 0.92896 0.80729 0.05862 0.18788 0.27056 1.17440 0.81405 0.77002 0.28702 0.85369 0.93556 0.78773 -0.13410 -0.25487 0.17290 1.17423 0.81412 0.73915 0.53313 0.93177 0.90409 0.83457 0.22060 0.07855 0.27584 1.17434 0.81414 0.75038 0.51175 0.93782 0.91973 0.78119 0.14113 -0.00851 0.25320 1.17437 0.81413 0.75524 0.51448 0.93185 0.93087 0.76362 0.07661 0.02203 0.24265 0.51549 0.25235 0.51548 0.25239 0.50283 0.20891 0.52163 0.24581 0.51987 0.25971 0.52144 0.24228 0.52065 0.25067 0.51978 0.26019 0.52111 0.25125 0.52082 0.25101 0.49895 0.20385 0.49806 0.20113</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9877 -1.5427 -0.0102</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5161</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.5647 -71.8489 -95.5609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8094 -0.0548 0.0118</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7601 7.4759 -16.2361 -3.8094 -0.0548 0.0118</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.2444 -18.6986 0.0034 7.2620 -18.0131 -0.2993 -4.2107 2.6811 -0.0117 0.0582</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3193.2728 -716.5635 -111.6131 -67.1881 -1.4940 -21.4605 0.0306 0.0115 -0.0009 -685.2660 -791.6904 -169.3881 0.3583 -0.0736 2.6288</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"
                                 id="a1"
                                 x3="-0.228317"
                                 y3="-1.254834"
                                 z3="-0.000487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.655708"
                                 y3="-1.079906"
                                 z3="0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.457976"
                                 y3="1.657354"
                                 z3="-0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.884506"
                                 y3="0.926381"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.671774"
                                 y3="0.728049"
                                 z3="-0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.957008"
                                 y3="-0.495921"
                                 z3="-0.00031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.515106"
                                 y3="-0.688804"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.101113"
                                 y3="1.641079"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.208593"
                                 y3="-1.161053"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.980412"
                                 y3="1.258017"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.657967"
                                 y3="-1.533063"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.420088"
                                 y3="-0.421001"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.357837"
                                 y3="1.001819"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.123967"
                                 y3="0.425733"
                                 z3="0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.954134"
                                 y3="-0.978579"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.515493"
                                 y3="2.326172"
                                 z3="-0.884583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.515438"
                                 y3="2.32683"
                                 z3="0.883095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.151396"
                                 y3="-2.271593"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.065177"
                                 y3="2.738132"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.240813"
                                 y3="-2.259167"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.105364"
                                 y3="2.348586"
                                 z3="0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.527814"
                                 y3="-2.623231"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.280886"
                                 y3="1.593415"
                                 z3="0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.127878"
                                 y3="0.86359"
                                 z3="0.000636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.827163"
                                 y3="-1.641031"
                                 z3="0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.706752"
                                 y3="-2.093559"
                                 z3="-0.001619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.520916"
                                 y3="-0.549412"
                                 z3="-0.001495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-6,8,15H,7,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,13,3,9,5,4,12,7,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s7;s2s9;s8s12;s10;s11s14;s3;s3;s1;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.887157 0.000000 2.921229 5.800203 0.000000 2.448688 4.271668 1.528588 0.000000 2.452629 6.580708 1.528696 2.563962 0.000000 1.407460 3.744519 2.576582 1.424149 2.899758 0.000000 1.405779 6.183195 2.573320 2.892569 1.425488 2.479627 0.000000 3.716524 3.732253 2.559141 1.411001 3.881790 2.423994 4.301789 0.000000 2.438714 2.448460 3.879949 2.471960 4.315779 1.417344 3.753525 2.804192 0.000000 3.726720 7.986001 2.553850 3.879120 1.411878 4.310403 2.436644 5.095942 5.725178 0.000000 2.445528 7.327700 3.875399 4.312537 2.466820 3.760811 1.420881 5.720490 4.880757 2.809643 0.000000 3.742477 1.400326 4.399880 2.871343 5.219901 2.464219 4.942454 2.447829 1.419647 6.617061 6.178950 0.000000 4.237096 2.453172 3.871712 2.474481 5.037056 2.829701 5.157885 1.409967 2.449240 6.343424 6.528056 1.424181 0.000000 4.242687 8.907841 3.867347 5.033433 2.470758 5.163889 2.836961 6.342608 6.528338 1.414360 2.446638 7.591424 7.503950 0.000000 3.736044 8.610438 4.378500 5.200126 2.849868 4.934802 2.456181 6.597622 6.165427 2.439364 1.409788 7.395271 7.575414 1.414544 0.000000 3.699689 6.255088 1.110064 2.168275 2.161755 3.303696 3.297166 2.845747 4.512591 2.828356 4.501787 4.880396 4.187971 4.173232 4.850607 0.000000 3.700199 6.255038 1.110057 2.168280 2.161794 3.304001 3.297533 2.845459 4.512860 2.828071 4.502149 4.880447 4.187808 4.173114 4.850768 1.767678 0.000000 1.019665 4.952612 3.940890 3.361567 3.362945 2.093220 2.089241 4.514731 2.608227 4.523437 2.613106 4.022460 4.798952 4.801759 4.016553 4.696210 4.696593 0.000000 4.604769 4.613921 2.744884 2.162505 4.243258 3.418646 4.956038 1.097642 3.901821 5.258204 6.367982 3.437427 2.164660 6.607019 7.074323 2.758969 2.758396 5.478188 0.000000 2.665575 2.687447 4.756322 3.462265 4.922580 2.181099 4.070991 3.902747 1.098587 6.295377 4.952299 2.183928 3.446995 6.907902 6.325920 5.422607 5.422961 2.392241 5.000384 0.000000 4.611077 8.484621 2.736141 4.235768 2.163636 4.959243 3.428507 5.254329 6.368336 1.097704 3.907347 7.088874 6.602026 2.175986 3.433721 2.736970 2.736325 5.483793 5.185195 7.057832 0.000000 2.675854 7.347437 4.754748 4.923786 3.458884 4.082821 2.183480 6.293751 4.956966 3.907548 1.097910 6.342503 6.912443 3.441494 2.176986 5.415528 5.416011 2.402293 7.059729 4.782504 5.005250 0.000000 5.333427 2.699470 4.739294 3.461262 6.015232 3.926003 6.229129 2.180295 3.446955 7.269040 7.610686 2.190627 1.096361 8.485578 8.627324 4.932040 4.931747 5.880767 2.493941 4.359391 7.424755 8.008652 0.000000 5.337922 9.974754 4.736881 6.012712 3.458761 6.234910 3.932181 7.270680 7.610714 2.183388 3.441570 8.643951 8.486840 1.095242 2.184322 4.919030 4.918781 5.881730 7.433300 8.003075 2.509138 4.349511 9.437027 0.000000 4.615033 9.499458 5.474407 6.262170 3.945760 5.896432 3.446224 7.666371 7.052109 3.437291 2.171882 8.337003 8.601098 2.183117 1.095912 5.925547 5.925735 4.718094 8.165869 7.094954 4.345300 2.500344 9.665310 2.522609 0.000000 5.005833 1.014939 6.383084 4.871304 6.974744 4.075908 6.378468 4.553776 2.666527 8.386033 7.386016 2.110203 3.376528 9.183051 8.732360 6.898223 6.898827 4.861409 5.506647 2.471494 8.986757 7.253929 3.711488 10.269599 9.544648 0.000000 5.792348 1.014896 6.373144 4.865620 7.305251 4.564222 7.037402 4.061195 3.368322 8.691339 8.237821 2.104749 2.661810 9.694053 9.484764 6.744409 6.744837 5.927987 4.769704 3.698964 9.100060 8.311605 2.475759 10.742131 10.405497 1.745639 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8475047 0.3353053 0.2843012</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= 170 170 170 171 171 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 6030 LenP2D= 20656.</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= 174 RedAO= T EigKep= 4.01D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27.</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">-611.026777328843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.111757835785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084980506943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.241869997148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130112161362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.951895015214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.289974981934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.249606205654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297711190440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.282989090050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033382884397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283210760446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221670396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283244571270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033810824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283245693885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001122615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283415416954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169723069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283415641842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283415640513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283415748860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283415758417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283415758702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283415758785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.283415758787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-611.283415759</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">6.087865166332e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.219787548253e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.100506277443e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   402653184 MDV=   286633740</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633740 LenY=   286603023</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=  15225 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">7.82010814e-01 -6.06931786e-01 -4.00279462e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131607 -0.000550928 0.000023101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009813605 0.004116265 -0.000069853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880889 -0.003295299 0.000054414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011118280 0.009852774 -0.000029337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006425647 0.010421540 -0.000038306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004605171 0.001005302 -0.000013274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010282878 0.000058297 -0.000008425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002327312 -0.006540162 -0.000006098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007362199 -0.012915136 -0.000032203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004128225 -0.000679188 0.000002654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002943092 -0.011360973 0.000012210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027573446 -0.017992780 0.000151395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007337100 0.020872251 -0.000026112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014822211 0.008062399 0.000021595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005151801 -0.008156977 -0.000008147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001373959 0.008656173 -0.002935444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001375944 0.008656347 0.002912383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000295667 -0.006691757 -0.000007897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956895 0.006172867 0.000005849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709797 -0.006751165 0.000002722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001551295 0.006798641 0.000001633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002033905 -0.006962195 0.000000530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006500985 0.001892220 -0.000003614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006060955 0.002521124 -0.000003014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004863141 -0.004367046 -0.000004476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002620753 -0.002799434 -0.000001872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003302370 -0.000023161 -0.000000416</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027573446</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006631060</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289561061166</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607327889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046266723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289597488791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009839098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289611016727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013527936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289611330182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289611357060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289611360806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289611360971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289611361031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289611361027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-611.289611361</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.080961148281e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.201789252812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.091911523145e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   402653184 MDV=   286633740</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633740 LenY=   286603023</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-14.020012 -14.000484 -9.942518 -9.941237 -9.939468 -9.903210 -9.897691 -9.897100 -9.896488 -9.893336 -9.891884 -9.891337 -9.889807 -9.889336 -9.884461 -0.870533 -0.831340 -0.764395 -0.749703 -0.702058 -0.677541 -0.656237 -0.643675 -0.595482 -0.567041 -0.559269 -0.531686 -0.499808 -0.481242 -0.478661 -0.456644 -0.424402 -0.415641 -0.408623 -0.388798 -0.387086 -0.373998 -0.369936 -0.365443 -0.343793 -0.339501 -0.327224 -0.325227 -0.303059 -0.291556 -0.291075 -0.285482 -0.246750 -0.217799 -0.208149 -0.168331 -0.147356 -0.031667 -0.027230 -0.012745 0.017609 0.059454 0.066443 0.096965 0.102752 0.110721 0.110982 0.117268 0.124345 0.136683 0.139623 0.147080 0.156803 0.164669 0.180880 0.196288 0.202652 0.206735 0.226173 0.233347 0.236196 0.237447 0.243601 0.251892 0.264113 0.290228 0.293518 0.295389 0.297940 0.311430 0.322075 0.331125 0.336969 0.339766 0.345160 0.347519 0.364782 0.371738 0.376536 0.381309 0.385237 0.386992 0.394123 0.395066 0.404682 0.410557 0.428188 0.431489 0.435887 0.441477 0.450128 0.450962 0.458989 0.479088 0.488580 0.496448 0.498149 0.512282 0.548877 0.561967 0.568444 0.576518 0.606983 0.626733 0.642654 0.649927 0.659934 0.672874 0.691331 0.701622 0.718097 0.743886 0.759366 0.791341 0.814068 0.839151 0.853770 0.911232 0.919101 0.935780 0.946665 0.961235 0.972046 0.982530 0.996483 1.008148 1.018828 1.052669 1.092282 1.109212 1.113688 1.140019 1.152696 1.174472 1.192281 1.211693 1.230926 1.300128 1.335550 1.393351 1.448241 1.463874 1.482051 1.552481 22.290161 22.390510 22.550974 22.561924 22.592849 22.608939 22.657055 22.686437 22.693656 22.726441 22.734096 22.795539 22.806922 31.500016 31.546781</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">22.044954 22.047246 15.957886 15.955102 15.955232 15.954824 15.956460 15.955922 15.955108 15.954777 15.954497 15.955037 15.956018 15.954047 15.955016 1.837368 1.852809 1.537468 1.581662 1.513509 1.633376 1.694632 1.674699 1.594527 1.363958 1.560394 1.493595 1.581847 1.298706 1.373478 1.389470 1.356536 1.355434 1.415617 1.373820 0.923313 1.495633 1.315470 1.308207 1.372821 1.116324 1.367686 1.046388 1.390398 1.163305 1.514670 1.500978 1.228886 1.148438 1.182262 1.487211 1.491037 1.339749 1.442612 1.488640 1.713805 1.244157 1.279193 1.205769 1.321214 1.192103 1.682091 1.719856 1.237218 1.162525 1.161916 1.186180 1.211338 1.329097 1.410887 1.708390 1.322264 1.672810 0.920130 1.374177 1.798572 1.551225 1.359666 1.388331 1.120347 1.235765 1.305040 1.247811 1.226357 1.275227 1.775991 1.912028 1.380501 1.806101 1.368109 1.837973 1.879017 1.459487 1.473217 2.200596 1.767629 1.881152 2.243486 1.531916 1.726099 1.454986 2.260399 1.543925 2.149832 2.312424 2.459908 2.272228 1.594820 1.495545 2.471637 1.615809 1.979051 2.200659 1.761487 1.594026 2.096656 2.293415 2.034231 2.824496 2.886594 3.382525 2.009795 2.828627 2.006596 2.665489 2.685407 2.277020 2.383350 2.573682 2.080925 2.988427 2.675935 3.096004 2.785387 2.974099 2.910359 2.896266 2.706733 3.031775 2.877370 2.821379 2.966006 2.971754 2.949466 2.588173 2.934207 2.635300 2.549839 2.650602 2.674361 2.671126 2.812841 2.699374 2.794556 3.253317 3.265398 3.224119 2.984022 3.624762 57.410064 57.409285 57.411399 57.407233 57.406053 57.407669 57.407766 57.396457 57.398397 57.391478 57.392660 57.381887 57.384478 80.070985 80.070509</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.080961148281D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT534.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 22:59:21 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.484143 -0.717548 -0.601464 0.330784 0.342079 0.233399 0.181302 -0.368319 -0.646747 -0.377339 -0.422862 0.593598 -0.506059 -0.275152 -0.225865 0.232161 0.232134 0.288257 0.232561 0.220424 0.236273 0.228679 0.220025 0.227646 0.228171 0.297199 0.300807</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">-9.90321 -9.89769 -9.89710 -9.89649 -9.89334 -9.89188 -9.89134 -9.88981 -9.88934 -9.88446 -0.87053 -0.83134 -0.76439 -0.74970 -0.70206 -0.67754 -0.65624 -0.64367 -0.59548 -0.56704 -0.55927 -0.53169 -0.49981 -0.48124 -0.47866 -0.45664 -0.42440 -0.41564 -0.40862 -0.38880 -0.38709 -0.37400 -0.36994 -0.36544 -0.34379 -0.33950 -0.32722 -0.32523 -0.30306 -0.29156 -0.29108 -0.28548 -0.24675 -0.21780 -0.20815 -0.16833 -0.14736</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.03167 -0.02723 -0.01275 0.01761 0.05945 0.06644 0.09697 0.10275 0.11072 0.11098 0.11727 0.12434 0.13668 0.13962 0.14708 0.15680 0.16467 0.18088 0.19629 0.20265 0.20673 0.22617 0.23335 0.23620 0.23745 0.24360 0.25189 0.26411 0.29023 0.29352 0.29539 0.29794 0.31143 0.32207 0.33113 0.33697 0.33977 0.34516 0.34752 0.36478 0.37174 0.37654 0.38131 0.38524 0.38699 0.39412 0.39507 0.40468 0.41056 0.42819 0.43149 0.43589 0.44148 0.45013 0.45096 0.45899 0.47909 0.48858 0.49645 0.49815 0.51228 0.54888 0.56197 0.56844 0.57652 0.60698 0.62673 0.64265 0.64993 0.65993 0.67287 0.69133 0.70162 0.71810 0.74389 0.75937 0.79134 0.81407 0.83915 0.85377 0.91123 0.91910 0.93578 0.94667 0.96124 0.97205 0.98253 0.99648 1.00815 1.01883 1.05267 1.09228 1.10921 1.11369 1.14002 1.15270 1.17447 1.19228 1.21169 1.23093 1.30013 1.33555 1.39335 1.44824 1.46387 1.48205 1.55248 22.29016 22.39051 22.55097 22.56192 22.59285 22.60894 22.65705 22.68644 22.69366 22.72644 22.73410 22.79554 22.80692 31.50002 31.54678</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="174">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-14.02001 -14.00048 -9.94252 -9.94124 -9.93947 -9.90321 -9.89769 -9.89710 -9.89649 -9.89334 -9.89188 -9.89134 -9.88981 -9.88934 -9.88446 -0.87053 -0.83134 -0.76439 -0.74970 -0.70206 -0.67754 -0.65624 -0.64367 -0.59548 -0.56704 -0.55927 -0.53169 -0.49981 -0.48124 -0.47866 -0.45664 -0.42440 -0.41564 -0.40862 -0.38880 -0.38709 -0.37400 -0.36994 -0.36544 -0.34379 -0.33950 -0.32722 -0.32523 -0.30306 -0.29156 -0.29108 -0.28548 -0.24675 -0.21780 -0.20815 -0.16833 -0.14736 -0.03167 -0.02723 -0.01275 0.01761 0.05945 0.06644 0.09697 0.10275 0.11072 0.11098 0.11727 0.12434 0.13668 0.13962 0.14708 0.15680 0.16467 0.18088 0.19629 0.20265 0.20673 0.22617 0.23335 0.23620 0.23745 0.24360 0.25189 0.26411 0.29023 0.29352 0.29539 0.29794 0.31143 0.32207 0.33113 0.33697 0.33977 0.34516 0.34752 0.36478 0.37174 0.37654 0.38131 0.38524 0.38699 0.39412 0.39507 0.40468 0.41056 0.42819 0.43149 0.43589 0.44148 0.45013 0.45096 0.45899 0.47909 0.48858 0.49645 0.49815 0.51228 0.54888 0.56197 0.56844 0.57652 0.60698 0.62673 0.64265 0.64993 0.65993 0.67287 0.69133 0.70162 0.71810 0.74389 0.75937 0.79134 0.81407 0.83915 0.85377 0.91123 0.91910 0.93578 0.94667 0.96124 0.97205 0.98253 0.99648 1.00815 1.01883 1.05267 1.09228 1.10921 1.11369 1.14002 1.15270 1.17447 1.19228 1.21169 1.23093 1.30013 1.33555 1.39335 1.44824 1.46387 1.48205 1.55248 22.29016 22.39051 22.55097 22.56192 22.59285 22.60894 22.65705 22.68644 22.69366 22.72644 22.73410 22.79554 22.80692 31.50002 31.54678</array>
                        <matrix cols="174"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="174">0.59304 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11118 0.01339 0.02051 0.04150 0.00480 0.00107 0.00103 0.03651 -0.02354 0.01074 -0.00116 -0.00189 0.01786 0.00233 0.00834 0.00063 -0.01770 0.00232 -0.00409 0.00483 0.00000 0.00411 0.00244 0.00174 0.00137 0.00001 -0.01479 -0.00006 0.00244 -0.00028 -0.00819 0.00413 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.03264 0.04798 -0.00140 -0.03462 0.01332 0.00006 0.00002 0.01161 0.00661 -0.00138 -0.00162 0.00134 0.02509 0.00388 -0.03911 -0.02346 -0.00080 0.00650 0.00863 0.00020 -0.01487 -0.00302 0.02895 -0.00002 0.00335 0.00005 0.01365 0.01734 -0.00002 -0.00568 0.02319 0.00006 0.00441 -0.00001 0.00891 -0.01761 0.00004 0.01274 0.00002 0.00363 0.00666 0.00648 -0.00006 0.00680 0.00004 -0.01200 0.00008 0.00234 -0.00584 0.00818 -0.01837 0.00001 0.00000 0.00044 0.00001 -0.00062 -0.00476 0.00001 -0.00001 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.15902 0.83124 0.81086 0.76361 0.96070 0.97512 1.20799 0.12123 0.17681 0.48609 1.15902 0.83143 0.80875 0.75678 0.95247 0.96970 1.23473 0.20193 0.21543 0.58062 1.17421 0.81414 0.71846 0.70087 0.86367 0.89725 0.93093 0.10121 0.17216 0.23147 1.17426 0.81404 0.74298 0.38259 0.90084 0.88328 0.83668 -0.11331 -0.18601 0.23063 1.17433 0.81398 0.75006 0.38312 0.91461 0.88737 0.79893 -0.11593 -0.17909 0.22329 1.17437 0.81388 0.76096 0.35137 0.86180 0.91527 0.80043 -0.04743 -0.07758 0.19495 1.17436 0.81390 0.76104 0.35283 0.84703 0.93034 0.80302 0.00081 -0.06647 0.19708 1.17438 0.81405 0.75040 0.55918 0.91980 0.93529 0.76045 -0.00256 0.18834 0.25445 1.17421 0.81416 0.73238 0.55423 0.89565 0.90517 0.86490 0.19972 0.19766 0.30555 1.17438 0.81406 0.75069 0.55840 0.91798 0.93536 0.76367 0.00307 0.19696 0.25349 1.17432 0.81412 0.74493 0.53335 0.90944 0.91860 0.80496 0.06379 0.17582 0.27615 1.17444 0.81410 0.76877 0.31455 0.85130 0.92517 0.77845 -0.12740 -0.24668 0.17843 1.17428 0.81418 0.73827 0.54681 0.92256 0.88808 0.83318 0.21216 0.08615 0.28446 1.17438 0.81418 0.74956 0.52772 0.92875 0.90761 0.77875 0.13925 -0.00023 0.25904 1.17442 0.81416 0.75505 0.53011 0.92383 0.92216 0.75736 0.07331 0.02336 0.24696 0.51039 0.25936 0.51039 0.25936 0.49891 0.21033 0.51756 0.26060 0.51534 0.27121 0.51720 0.25642 0.51593 0.26279 0.51531 0.27052 0.51632 0.26029 0.51645 0.26099 0.49681 0.20275 0.49626 0.20015</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.492686 -0.710847 -0.604378 0.334014 0.349327 0.251998 0.186063 -0.353778 -0.643611 -0.368053 -0.415464 0.568869 -0.500110 -0.279010 -0.220711 0.230258 0.230250 0.290758 0.221837 0.213451 0.226382 0.221279 0.214165 0.223389 0.222568 0.300445 0.303594</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">8.79696843e-01 -6.53885673e-01 -2.82080307e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2360 -1.6620 -0.0072</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7860</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.2285 -71.6736 -96.3099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5340 -0.0426 0.0110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8421 7.3971 -17.2392 -4.5340 -0.0426 0.0110</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.4147 -19.4896 0.0229 7.7872 -21.9118 -0.1990 -3.8180 2.4071 -0.0071 0.0574</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3193.6782 -734.7500 -113.2955 -84.2546 -1.1700 -23.5098 0.0416 0.0191 -0.0036 -695.7907 -808.8435 -174.2541 0.3062 -0.0832 2.6875</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">-611.2896114</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.439E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.738E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3173862,5.4995338,-12.81692,-3.3708915,-0.0316756,0.0081429</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H12N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8796968 -0.6538857 -0.0028208</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="-0.22831715"
                        y3="-1.25483391"
                        z3="-0.00048685">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000428415 -0.000532685 0.000005923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001169059 0.000701635 -0.000036315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000454895 -0.001470569 -0.000000546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001344498 0.000649969 -0.000000475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000499585 0.000519548 0.000000757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000784223 0.000280296 -0.000001410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000391596 0.000122979 0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000969418 -0.001063988 -0.000000336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000187045 0.000551448 0.000003229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000501809 -0.000757994 0.000000023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000934107 0.000201670 0.000001159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000901424 -0.001251311 0.000008451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000951253 0.001150361 0.000000905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000117191 0.000381203 -0.000000261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000466635 -0.000123486 -0.000000129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000080463 0.000285776 0.000015262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000081952 0.000283918 -0.000015933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014218 0.000200972 -0.000006306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015317 0.000106176 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000032019 0.000123546 0.000000676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000039890 0.000046789 -0.000000677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000191154 0.000158519 0.000000822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000051282 -0.000216633 0.000001006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000215039 -0.000045262 -0.000000584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000052342 0.000024384 0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000402330 -0.000020242 0.000011782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000246645 -0.000307021 0.000012648</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.65570767"
                        y3="-1.0799065"
                        z3="0.00054058"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.45797641"
                        y3="1.65735374"
                        z3="-0.00049237"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.88450617"
                        y3="0.92638067"
                        z3="-0.00027341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.67177364"
                        y3="0.72804882"
                        z3="-0.0001605"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.95700771"
                        y3="-0.49592138"
                        z3="-0.00030962"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.51510573"
                        y3="-0.68880377"
                        z3="-0.0002758"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.10111277"
                        y3="1.64107863"
                        z3="-0.00010628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.20859277"
                        y3="-1.16105286"
                        z3="-0.0002175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.98041168"
                        y3="1.25801693"
                        z3="0.00018497"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65796652"
                        y3="-1.53306271"
                        z3="-0.0001631"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.42008774"
                        y3="-0.42100111"
                        z3="0.00001363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.35783683"
                        y3="1.00181922"
                        z3="0.00001483"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.12396667"
                        y3="0.42573255"
                        z3="0.00035393"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.95413363"
                        y3="-0.97857949"
                        z3="0.00014909"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.51549259"
                        y3="2.32617178"
                        z3="-0.88458288"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.51543765"
                        y3="2.32682985"
                        z3="0.88309498"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.15139571"
                        y3="-2.27159333"
                        z3="-0.00005979"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.06517724"
                        y3="2.73813204"
                        z3="-0.00008325"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24081315"
                        y3="-2.25916682"
                        z3="-0.0002082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.10536433"
                        y3="2.34858571"
                        z3="0.00032717"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.52781384"
                        y3="-2.62323082"
                        z3="-0.00031776"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.28088649"
                        y3="1.5934153"
                        z3="0.00019827"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.12787755"
                        y3="0.86358955"
                        z3="0.00063617"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82716288"
                        y3="-1.64103133"
                        z3="0.0002376"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.70675167"
                        y3="-2.09355902"
                        z3="-0.00161941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.52091578"
                        y3="-0.54941173"
                        z3="-0.00149451"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-6,8,15H,7,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,13,3,9,5,4,12,7,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s7;s2s9;s8s12;s10;s11s14;s3;s3;s1;s8;s9;s10;s11;s13;s14;s15;s2;s2;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000135633</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H12N2)]</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="-0.22832"
                        y3="-1.25483"
                        z3="-0.00049"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.65571"
                        y3="-1.07991"
                        z3="0.00054"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.45798"
                        y3="1.65735"
                        z3="-0.00049"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.88451"
                        y3="0.92638"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.67177"
                        y3="0.72805"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.95701"
                        y3="-0.49592"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.51511"
                        y3="-0.6888"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.10111"
                        y3="1.64108"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.20859"
                        y3="-1.16105"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.98041"
                        y3="1.25802"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65797"
                        y3="-1.53306"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.42009"
                        y3="-0.4210"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.35784"
                        y3="1.00182"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.12397"
                        y3="0.42573"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.95413"
                        y3="-0.97858"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.51549"
                        y3="2.32617"
                        z3="-0.88458"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.51544"
                        y3="2.32683"
                        z3="0.8831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1514"
                        y3="-2.27159"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.06518"
                        y3="2.73813"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24081"
                        y3="-2.25917"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.10536"
                        y3="2.34859"
                        z3="0.00033"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.52781"
                        y3="-2.62323"
                        z3="-0.00032"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.28089"
                        y3="1.59342"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.12788"
                        y3="0.86359"
                        z3="0.00064"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82716"
                        y3="-1.64103"
                        z3="0.00024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.70675"
                        y3="-2.09356"
                        z3="-0.00162"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.52092"
                        y3="-0.54941"
                        z3="-0.0015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.15249999999997</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/C13H12N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-6,8,15H,7,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,13,3,9,5,4,12,7,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s7;s2s9;s8s12;s10;s11s14;s3;s3;s1;s8;s9;s10;s11;s13;s14;s15;s2;s2;/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-18147.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=000135633-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">000135633</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.001474 0.000473 0.009302 0.002723</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.439326e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">890.4919445714</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-0.228317"
                                 y3="-1.254834"
                                 z3="-0.000487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.655708"
                                 y3="-1.079906"
                                 z3="0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.457976"
                                 y3="1.657354"
                                 z3="-0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.884506"
                                 y3="0.926381"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.671774"
                                 y3="0.728049"
                                 z3="-0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.957008"
                                 y3="-0.495921"
                                 z3="-0.00031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.515106"
                                 y3="-0.688804"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.101113"
                                 y3="1.641079"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.208593"
                                 y3="-1.161053"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.980412"
                                 y3="1.258017"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.657967"
                                 y3="-1.533063"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.420088"
                                 y3="-0.421001"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.357837"
                                 y3="1.001819"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.123967"
                                 y3="0.425733"
                                 z3="0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.954134"
                                 y3="-0.978579"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.515493"
                                 y3="2.326172"
                                 z3="-0.884583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.515438"
                                 y3="2.32683"
                                 z3="0.883095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.151396"
                                 y3="-2.271593"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.065177"
                                 y3="2.738132"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.240813"
                                 y3="-2.259167"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.105364"
                                 y3="2.348586"
                                 z3="0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.527814"
                                 y3="-2.623231"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.280886"
                                 y3="1.593415"
                                 z3="0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.127878"
                                 y3="0.86359"
                                 z3="0.000636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.827163"
                                 y3="-1.641031"
                                 z3="0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.706752"
                                 y3="-2.093559"
                                 z3="-0.001619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.520916"
                                 y3="-0.549412"
                                 z3="-0.001495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-6,8,15H,7,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,13,3,9,5,4,12,7,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s7;s2s9;s8s12;s10;s11s14;s3;s3;s1;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.887157 0.000000 2.921230 5.800203 0.000000 2.448688 4.271669 1.528587 0.000000 2.452630 6.580709 1.528697 2.563962 0.000000 1.407460 3.744519 2.576582 1.424149 2.899758 0.000000 1.405779 6.183196 2.573321 2.892570 1.425488 2.479627 0.000000 3.716525 3.732253 2.559141 1.411002 3.881791 2.423994 4.301790 0.000000 2.438714 2.448460 3.879950 2.471960 4.315780 1.417345 3.753525 2.804193 0.000000 3.726721 7.986001 2.553851 3.879120 1.411878 4.310403 2.436644 5.095943 5.725179 0.000000 2.445529 7.327700 3.875399 4.312538 2.466821 3.760812 1.420882 5.720491 4.880758 2.809644 0.000000 3.742477 1.400326 4.399880 2.871344 5.219902 2.464219 4.942455 2.447829 1.419647 6.617061 6.178951 0.000000 4.237096 2.453171 3.871712 2.474481 5.037056 2.829701 5.157885 1.409968 2.449240 6.343425 6.528057 1.424181 0.000000 4.242687 8.907842 3.867348 5.033433 2.470758 5.163889 2.836961 6.342609 6.528339 1.414360 2.446638 7.591424 7.503950 0.000000 3.736045 8.610438 4.378500 5.200126 2.849868 4.934802 2.456181 6.597623 6.165428 2.439364 1.409788 7.395272 7.575414 1.414544 0.000000 3.699689 6.255088 1.110064 2.168275 2.161756 3.303696 3.297166 2.845748 4.512592 2.828356 4.501787 4.880396 4.187972 4.173232 4.850606 0.000000 3.700199 6.255038 1.110057 2.168280 2.161794 3.304001 3.297534 2.845459 4.512861 2.828071 4.502149 4.880448 4.187809 4.173114 4.850768 1.767678 0.000000 1.019665 4.952612 3.940890 3.361567 3.362945 2.093220 2.089241 4.514731 2.608227 4.523437 2.613106 4.022461 4.798952 4.801759 4.016553 4.696210 4.696593 0.000000 4.604768 4.613921 2.744883 2.162505 4.243258 3.418646 4.956038 1.097641 3.901822 5.258204 6.367982 3.437427 2.164660 6.607018 7.074323 2.758969 2.758396 5.478188 0.000000 2.665575 2.687448 4.756322 3.462266 4.922580 2.181099 4.070991 3.902747 1.098587 6.295377 4.952300 2.183929 3.446995 6.907902 6.325921 5.422608 5.422962 2.392241 5.000385 0.000000 4.611078 8.484621 2.736141 4.235768 2.163636 4.959243 3.428507 5.254329 6.368336 1.097704 3.907347 7.088874 6.602026 2.175986 3.433721 2.736969 2.736324 5.483793 5.185194 7.057832 0.000000 2.675854 7.347438 4.754749 4.923786 3.458885 4.082822 2.183480 6.293751 4.956966 3.907548 1.097910 6.342504 6.912444 3.441495 2.176986 5.415529 5.416011 2.402293 7.059729 4.782504 5.005250 0.000000 5.333426 2.699470 4.739293 3.461262 6.015232 3.926002 6.229129 2.180294 3.446954 7.269040 7.610686 2.190627 1.096360 8.485578 8.627323 4.932040 4.931747 5.880766 2.493941 4.359391 7.424754 8.008652 0.000000 5.337923 9.974755 4.736882 6.012712 3.458761 6.234910 3.932181 7.270681 7.610715 2.183388 3.441570 8.643951 8.486841 1.095242 2.184322 4.919030 4.918781 5.881730 7.433300 8.003076 2.509139 4.349512 9.437027 0.000000 4.615033 9.499458 5.474408 6.262170 3.945760 5.896432 3.446224 7.666372 7.052109 3.437291 2.171881 8.337003 8.601098 2.183117 1.095912 5.925547 5.925735 4.718093 8.165869 7.094954 4.345300 2.500345 9.665309 2.522609 0.000000 5.005833 1.014940 6.383084 4.871304 6.974745 4.075908 6.378468 4.553776 2.666527 8.386033 7.386017 2.110203 3.376528 9.183051 8.732361 6.898224 6.898828 4.861409 5.506647 2.471494 8.986758 7.253930 3.711488 10.269600 9.544649 0.000000 5.792349 1.014896 6.373144 4.865621 7.305251 4.564222 7.037403 4.061195 3.368322 8.691339 8.237821 2.104749 2.661810 9.694054 9.484765 6.744410 6.744838 5.927987 4.769704 3.698965 9.100061 8.311605 2.475759 10.742132 10.405497 1.745638 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H12N2</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="0.27183"
                                 y3="-1.245306"
                                 z3="0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.609064"
                                 y3="-0.997978"
                                 z3="-0.000649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.544644"
                                 y3="1.663157"
                                 z3="0.000384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.808529"
                                 y3="0.95217"
                                 z3="0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.74453"
                                 y3="0.715957"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.902112"
                                 y3="-0.4689"
                                 z3="0.000202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.56687"
                                 y3="-0.698418"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.014405"
                                 y3="1.684829"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.163422"
                                 y3="-1.115401"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.060882"
                                 y3="1.226462"
                                 z3="-0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.697087"
                                 y3="-1.55953"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.36381"
                                 y3="-0.357467"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.280469"
                                 y3="1.064273"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.19197"
                                 y3="0.377314"
                                 z3="-0.000462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.001334"
                                 y3="-1.024326"
                                 z3="-0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.612072"
                                 y3="2.331049"
                                 z3="0.884476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.612027"
                                 y3="2.331707"
                                 z3="-0.883203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.179841"
                                 y3="-2.260812"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.962206"
                                 y3="2.781229"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.21192"
                                 y3="-2.212917"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.201991"
                                 y3="2.315059"
                                 z3="-0.000435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.550784"
                                 y3="-2.647648"
                                 z3="0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.194645"
                                 y3="1.669491"
                                 z3="-0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.202263"
                                 y3="0.800237"
                                 z3="-0.000744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.864444"
                                 y3="-1.69965"
                                 z3="-0.000346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.675133"
                                 y3="-2.010763"
                                 z3="0.001511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.466311"
                                 y3="-0.454714"
                                 z3="0.001387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.15249999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-6,8,15H,7,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,8,13,3,9,5,4,12,7,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s7;s2s9;s8s12;s10;s11s14;s3;s3;s1;s8;s9;s10;s11;s13;s14;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8475045 0.3353052 0.2843012</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= 6555 NPrTT= 33762 LenC2= 6030 LenP2D= 20656.</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= 174 RedAO= T EigKep= 4.01D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27.</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">-611.049398551762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.125929357297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076530805535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.246964223462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121034866165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.935340160289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.311624063173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.252874339116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317534178827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289222697948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036348358832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289397257940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174559992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289432085902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034827962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289433572908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001487006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607602949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174030041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607812778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607799695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607930137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607940137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607940518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607940591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.289607940608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-611.289607941</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">6.080961240464e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.201789143979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.091911467421e+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=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   402653184 MDV=   286633452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633452 LenY=   286602735</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=  15225 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652736 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=118595564.</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= 15225 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 6.52D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 9.69D+01 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 4.50D-01 6.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 1.25D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 2.52D-08 2.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 4.09D-12 2.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.55D-15 4.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 84 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 161.03 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">261.808 1.839 157.063 -0.005 -0.002 64.215</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">472.299 10.239 341.657 0.002 -0.005 97.633</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">PT1257.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 23:05:01 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-14.02001 -14.00048 -9.94252 -9.94124 -9.93947 -9.90321 -9.89769 -9.89710 -9.89649 -9.89334 -9.89188 -9.89134 -9.88981 -9.88934 -9.88446 -0.87053 -0.83134 -0.76439 -0.74970 -0.70206 -0.67754 -0.65624 -0.64368 -0.59548 -0.56704 -0.55927 -0.53169 -0.49981 -0.48124 -0.47866 -0.45664 -0.42440 -0.41564 -0.40862 -0.38880 -0.38709 -0.37400 -0.36994 -0.36544 -0.34379 -0.33950 -0.32722 -0.32523 -0.30306 -0.29156 -0.29108 -0.28548 -0.24675 -0.21780 -0.20815 -0.16833 -0.14736</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.03167 -0.02723 -0.01274 0.01761 0.05945 0.06644 0.09696 0.10275 0.11072 0.11098 0.11727 0.12434 0.13668 0.13962 0.14708 0.15680 0.16467 0.18088 0.19629 0.20265 0.20674 0.22617 0.23335 0.23620 0.23745 0.24360 0.25189 0.26410 0.29023 0.29351 0.29539 0.29794 0.31142 0.32208 0.33113 0.33697 0.33977 0.34516 0.34752 0.36479 0.37174 0.37654 0.38131 0.38524 0.38699 0.39412 0.39506 0.40469 0.41056 0.42819 0.43149 0.43589 0.44148 0.45013 0.45097 0.45899 0.47909 0.48858 0.49645 0.49815 0.51228 0.54887 0.56197 0.56844 0.57652 0.60698 0.62674 0.64266 0.64993 0.65994 0.67287 0.69133 0.70163 0.71810 0.74388 0.75936 0.79134 0.81407 0.83915 0.85377 0.91123 0.91910 0.93578 0.94666 0.96123 0.97204 0.98253 0.99649 1.00815 1.01882 1.05266 1.09228 1.10921 1.11368 1.14001 1.15269 1.17446 1.19228 1.21169 1.23093 1.30013 1.33555 1.39335 1.44824 1.46387 1.48205 1.55248 22.29016 22.39051 22.55097 22.56192 22.59285 22.60894 22.65706 22.68644 22.69366 22.72644 22.73410 22.79554 22.80692 31.50001 31.54678</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.492701 -0.710856 -0.604398 0.334066 0.349314 0.251971 0.186096 -0.353804 -0.643616 -0.368039 -0.415476 0.568876 -0.500095 -0.279019 -0.220709 0.230263 0.230254 0.290757 0.221839 0.213451 0.226381 0.221282 0.214165 0.223390 0.222567 0.300447 0.303596</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 N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.201945 -0.106813 -0.143881 0.334066 0.349314 0.251971 0.186096 -0.131965 -0.430165 -0.141658 -0.194194 0.568876 -0.285931 -0.055629 0.001858</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">-8.89288294e-01 -6.40784875e-01 2.82133176e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.61807544e+02 1.83880485e+00 1.57063207e+02 -5.49437067e-03 -2.18382534e-03 6.42153813e+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">-6.2703 0.0006 0.0008 0.0010 4.0739 5.4903 7.5226 99.4417 151.2579</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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>
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</module>
