<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263741</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="5.34217"
                        y3="0.24356"
                        z3="-0.32253"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.30838"
                        y3="-2.3517"
                        z3="1.44047"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8577"
                        y3="0.20231"
                        z3="-0.6207"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.27539"
                        y3="0.10427"
                        z3="0.73252"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.44388"
                        y3="0.5149"
                        z3="0.10986"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.47498"
                        y3="0.41549"
                        z3="-0.91211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29949"
                        y3="0.21665"
                        z3="1.77335"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02385"
                        y3="0.41352"
                        z3="1.47329"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.87718"
                        y3="0.74012"
                        z3="-0.18775"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.83227"
                        y3="0.08574"
                        z3="-1.66365"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6614"
                        y3="-0.1072"
                        z3="1.02182"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.15402"
                        y3="-0.11682"
                        z3="-1.35723"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.57385"
                        y3="-0.21439"
                        z3="0.00283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.21192"
                        y3="1.98668"
                        z3="-0.92875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.83609"
                        y3="-0.14976"
                        z3="0.18877"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.22353"
                        y3="0.06401"
                        z3="-0.09205"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.54124"
                        y3="-1.36735"
                        z3="0.88081"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.16519"
                        y3="0.48707"
                        z3="-1.95478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.6283"
                        y3="0.13602"
                        z3="2.81011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.77121"
                        y3="0.49303"
                        z3="2.2633"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.50254"
                        y3="0.15867"
                        z3="-2.69917"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.97256"
                        y3="-0.18329"
                        z3="2.06317"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.90308"
                        y3="-0.20813"
                        z3="-2.14311"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.63065"
                        y3="-0.37695"
                        z3="0.21306"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.38926"
                        y3="2.71846"
                        z3="-0.92325"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.44631"
                        y3="1.77295"
                        z3="-1.98563"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0957"
                        y3="2.49994"
                        z3="-0.51412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="C15H10N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</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/C15H10N2/c1-11(15(9-16)10-17)13-7-6-12-4-2-3-5-14(12)8-13/h2-8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,10,7,8,6,16,17,9,4,5,3,15,1,2/E:(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27N1N1C3C3C3C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s5;s3;s4;s10;s11s12;s9;s9;s1s15;s2s15;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;/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-20149.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=000263741.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000263741</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 12 12 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 12.0000000 12.0000000 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 0 0 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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">16 17 4 6 10 7 11 6 8 9 18 8 19 20 14 15 12 21 13 22 13 23 24 25 26 27 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.1562 1.156 1.4196 1.4291 1.4322 1.4312 1.4316 1.3779 1.4303 1.4811 1.0901 1.3711 1.0906 1.0904 1.4883 1.3613 1.3718 1.0892 1.372 1.0895 1.4267 1.0895 1.0897 1.1011 1.1035 1.1029 1.4316 1.4312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 5 5 14 3 3 12 4 4 13 10 10 13 11 11 12 9 9 9 25 25 26 9 9 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">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 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">6 10 10 7 11 11 8 9 9 5 18 18 8 19 19 7 20 20 14 15 15 12 21 21 13 22 22 13 23 23 12 24 24 25 26 27 26 27 27 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">119.2987 119.2313 121.47 119.1557 119.1893 121.6549 120.4028 120.4824 119.1126 120.3143 118.6735 121.0094 120.679 118.6813 120.6384 120.1477 118.9602 120.8919 116.4276 121.782 121.7891 120.3308 118.7437 120.9253 120.3532 118.6837 120.9629 120.4342 120.9089 118.6567 120.4611 120.8864 118.6524 112.7137 111.2485 112.5093 106.9912 106.7106 106.2606 122.059 123.0075 114.9318</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">16 17 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">26 3 26 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6251</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2672</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1433</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0227</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 6 10 10 4 4 10 10 4 4 6 6 3 3 11 11 3 3 7 7 8 8 9 9 6 6 9 9 6 6 8 8 4 4 19 19 5 5 5 15 15 15 5 5 14 14 3 3 21 21 4 4 22 22 10 10 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">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 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 4 4 4 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 14 14 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">7 11 7 11 5 18 5 18 12 21 12 21 8 19 8 19 13 22 13 22 3 18 3 18 7 20 7 20 14 15 14 15 5 20 5 20 25 26 27 25 26 27 16 17 16 17 13 23 13 23 12 24 12 24 11 24 11 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-0.2227 179.903 179.7985 -0.0759 0.4719 179.8715 -179.5497 -0.1501 0.0724 -179.7871 -179.906 0.2346 -0.1467 -179.7485 179.7244 0.1226 0.0367 179.8727 -179.8343 0.0016 -0.3525 -179.7378 -179.8045 0.8102 -0.0218 179.8449 179.4376 -0.6956 60.1061 -119.4822 -119.3529 61.0588 0.2725 -179.5916 179.8665 0.0024 15.7981 -104.3786 136.5207 -164.6137 75.2096 -43.8911 -179.798 0.711 0.6358 -178.8552 -0.0283 -179.9214 179.8281 -0.065 0.0078 179.9035 -179.8243 0.0714 -0.0122 -179.9103 179.8832 -0.0148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</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= 7503 NPrTT= 39168 LenC2= 6777 LenP2D= 22995.</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= 190 RedAO= T EigKep= 4.71D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 15 out of a maximum of 142</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">0.00151 0.00608 0.01606 0.01701 0.01720 0.01727 0.01762 0.01919 0.01931 0.01963 0.02013 0.02065 0.02071 0.02087 0.02102 0.02154 0.02220 0.02235 0.02276 0.03419 0.06572 0.07145 0.07164 0.07354 0.07835 0.08321 0.14874 0.15937 0.15986 0.15999 0.16000 0.16001 0.16030 0.16056 0.16097 0.16413 0.21136 0.22001 0.22320 0.22918 0.23450 0.24387 0.24461 0.24791 0.25290 0.27432 0.32665 0.33380 0.33428 0.33694 0.34620 0.34743 0.34760 0.34852 0.34868 0.34887 0.34972 0.35626 0.36708 0.38619 0.38919 0.39212 0.39741 0.40400 0.40906 0.41029 0.42319 0.44387 0.47679 0.48611 0.49887 0.50688 0.53546 1.25804 1.30418</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.16250840D-06.</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">0.00168238 0.00000993 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000871 0.00000199 0.00000199</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">2.26288 2.26271 2.73889 2.69872 2.71341 2.71039 2.70594 2.66531 2.72888 2.80003 2.07018 2.62848 2.07095 2.06439 2.86834 2.63983 2.63826 2.07200 2.64137 2.07132 2.70651 2.06941 2.06982 2.08465 2.09278 2.07997 2.72447 2.72249 2.07928 2.07726 2.12664 2.06640 2.07920 2.13755 2.06225 2.08726 2.13330 2.12824 2.05709 2.09755 2.11772 2.07697 2.08847 2.11200 2.09184 2.07876 2.05374 2.15854 2.07070 2.10515 2.07804 2.09999 2.10455 2.07739 2.10124 2.09907 2.09795 2.08617 2.10113 2.09659 2.08547 1.93529 1.92833 1.95471 1.87332 1.90112 1.86802 2.11331 2.18817 1.98068 3.15753 3.19397 3.12529 3.16933 0.00512 3.13774 -3.13572 -0.00310 0.02139 3.13652 -3.12097 -0.00584 0.00144 -3.13871 -3.13939 0.00366 -0.01933 3.11454 3.13155 -0.01776 0.00340 -3.14091 3.13564 -0.00867 -0.03302 3.13564 3.13746 0.02293 0.01849 -3.08578 3.13039 0.02612 0.46468 -2.65487 -2.64680 0.51684 0.00758 3.11212 -3.12625 -0.02170 0.78075 -1.29406 2.90842 -2.38175 1.82662 -0.25408 -3.09817 0.09525 0.06567 -3.02410 0.00000 -3.14021 3.14013 -0.00009 -0.00199 3.13862 -3.14082 -0.00021 0.00025 -3.14036 3.14047 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">-0.00059 -0.00061 -0.00012 -0.00004 -0.00002 0.00006 -0.00004 -0.00001 0.00017 -0.00034 0.00007 -0.00013 0.00003 0.00004 -0.00030 -0.00013 -0.00006 0.00005 -0.00004 0.00004 0.00013 0.00001 0.00002 0.00010 0.00009 0.00015 0.00011 -0.00006 0.00008 0.00004 -0.00012 -0.00003 0.00006 -0.00004 -0.00010 0.00003 0.00006 0.00000 -0.00003 0.00003 -0.00002 -0.00004 0.00006 0.00007 -0.00004 -0.00003 0.00018 0.00015 -0.00033 -0.00005 0.00000 0.00005 -0.00006 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00016 -0.00015 0.00006 0.00001 -0.00014 0.00005 0.00008 -0.00004 -0.00004 0.00022 0.00031 0.00087 -0.00015 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00004 0.00005 0.00000 0.00001 0.00001 0.00002 0.00005 0.00006 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00000 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">-0.00010 -0.00012 -0.00049 0.00000 0.00015 0.00014 0.00004 0.00001 0.00029 -0.00041 0.00006 -0.00018 0.00004 -0.00001 -0.00023 -0.00041 -0.00017 0.00005 -0.00014 0.00004 0.00029 0.00003 0.00003 0.00014 0.00010 0.00021 0.00028 0.00016 0.00025 0.00014 -0.00039 -0.00015 0.00020 -0.00006 -0.00035 -0.00034 0.00070 0.00006 -0.00031 0.00026 -0.00001 -0.00016 0.00017 0.00020 -0.00002 -0.00017 0.00056 0.00068 -0.00126 -0.00022 -0.00014 0.00036 -0.00024 -0.00006 0.00029 0.00005 0.00029 -0.00034 0.00006 0.00025 -0.00032 0.00042 0.00015 -0.00022 0.00025 -0.00063 0.00002 0.00033 0.00091 -0.00113 0.00073 0.00462 0.00916 -0.00243 0.00016 0.00006 0.00032 0.00022 -0.00025 0.00006 -0.00042 -0.00010 -0.00006 -0.00027 0.00010 -0.00010 0.00000 0.00045 0.00010 0.00056 -0.00018 -0.00008 -0.00029 -0.00019 0.00019 -0.00013 -0.00039 -0.00071 -0.00002 -0.00015 0.00057 0.00044 -0.00045 0.00002 -0.00105 -0.00058 -0.00007 0.00006 -0.00053 -0.00040 -0.00400 -0.00469 -0.00466 -0.00440 -0.00509 -0.00507 -0.00112 -0.00384 -0.00069 -0.00341 -0.00014 -0.00019 0.00007 0.00002 -0.00002 0.00000 -0.00012 -0.00010 0.00018 0.00017 0.00023 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00031 -0.00029 0.00015 0.00000 -0.00012 0.00004 -0.00007 -0.00005 0.00004 -0.00039 0.00008 -0.00003 0.00002 0.00017 -0.00042 0.00010 0.00005 0.00005 0.00005 0.00004 0.00000 0.00000 0.00001 0.00007 0.00011 0.00013 -0.00001 -0.00020 0.00002 -0.00003 0.00000 0.00005 -0.00001 -0.00005 0.00008 0.00074 -0.00087 -0.00011 0.00013 -0.00001 -0.00012 -0.00005 0.00017 0.00005 -0.00027 0.00021 0.00032 -0.00083 0.00053 0.00004 0.00005 -0.00009 0.00003 0.00005 -0.00007 0.00000 -0.00021 0.00021 -0.00003 -0.00019 0.00022 0.00048 -0.00065 0.00047 -0.00019 -0.00029 0.00014 0.00023 -0.00131 0.00091 0.00076 -0.00147 0.00248 -0.00009 0.00064 0.00015 0.00062 0.00012 0.00022 0.00033 0.00025 0.00035 -0.00014 -0.00034 -0.00016 -0.00036 -0.00038 -0.00045 0.00013 0.00006 0.00003 0.00011 -0.00049 -0.00040 -0.00132 -0.00143 0.00071 0.00060 0.00158 0.00192 -0.00047 -0.00014 0.00136 0.00038 0.00346 0.00248 -0.00075 -0.00109 -0.00067 -0.00101 0.00345 0.00380 0.00375 0.00437 0.00472 0.00467 -0.00065 0.00374 -0.00165 0.00275 0.00001 -0.00007 0.00021 0.00014 -0.00016 0.00002 -0.00025 -0.00007 0.00014 -0.00003 0.00022 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">-0.00041 -0.00041 -0.00034 0.00000 0.00003 0.00018 -0.00003 -0.00004 0.00033 -0.00080 0.00014 -0.00022 0.00006 0.00016 -0.00065 -0.00031 -0.00012 0.00010 -0.00009 0.00008 0.00029 0.00003 0.00004 0.00021 0.00022 0.00034 0.00026 -0.00004 0.00027 0.00011 -0.00038 -0.00010 0.00020 -0.00010 -0.00027 0.00041 -0.00017 -0.00005 -0.00019 0.00025 -0.00013 -0.00021 0.00034 0.00025 -0.00029 0.00004 0.00088 -0.00014 -0.00073 -0.00019 -0.00009 0.00027 -0.00021 -0.00001 0.00022 0.00005 0.00008 -0.00013 0.00004 0.00007 -0.00010 0.00091 -0.00050 0.00025 0.00006 -0.00092 0.00016 0.00056 -0.00041 -0.00022 0.00149 0.00316 0.01164 -0.00252 0.00080 0.00020 0.00094 0.00034 -0.00003 0.00039 -0.00017 0.00025 -0.00020 -0.00061 -0.00006 -0.00047 -0.00038 0.00000 0.00024 0.00062 -0.00016 0.00003 -0.00078 -0.00059 -0.00113 -0.00155 0.00031 -0.00011 0.00156 0.00177 0.00009 0.00029 0.00091 0.00039 0.00242 0.00189 -0.00082 -0.00103 -0.00120 -0.00141 -0.00055 -0.00088 -0.00091 -0.00004 -0.00037 -0.00040 -0.00178 -0.00011 -0.00233 -0.00066 -0.00013 -0.00025 0.00028 0.00016 -0.00017 0.00001 -0.00036 -0.00018 0.00032 0.00014 0.00045 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">2.26248 2.26231 2.73855 2.69872 2.71344 2.71057 2.70591 2.66527 2.72920 2.79923 2.07033 2.62826 2.07101 2.06455 2.86769 2.63952 2.63814 2.07210 2.64128 2.07140 2.70681 2.06945 2.06986 2.08486 2.09299 2.08031 2.72473 2.72246 2.07955 2.07738 2.12626 2.06630 2.07940 2.13744 2.06198 2.08767 2.13313 2.12819 2.05690 2.09780 2.11759 2.07675 2.08882 2.11224 2.09155 2.07880 2.05462 2.15840 2.06997 2.10496 2.07796 2.10026 2.10434 2.07738 2.10146 2.09912 2.09803 2.08603 2.10117 2.09665 2.08537 1.93619 1.92783 1.95495 1.87338 1.90021 1.86818 2.11387 2.18776 1.98046 3.15902 3.19713 3.13693 3.16682 0.00593 3.13795 -3.13478 -0.00276 0.02136 3.13691 -3.12114 -0.00559 0.00124 -3.13931 -3.13944 0.00319 -0.01972 3.11455 3.13178 -0.01714 0.00324 -3.14088 3.13486 -0.00927 -0.03415 3.13408 3.13778 0.02283 0.02006 -3.08401 3.13048 0.02641 0.46559 -2.65448 -2.64438 0.51873 0.00676 3.11110 -3.12745 -0.02311 0.78020 -1.29494 2.90752 -2.38179 1.82625 -0.25448 -3.09994 0.09514 0.06335 -3.02475 -0.00013 -3.14046 3.14041 0.00007 -0.00216 3.13863 -3.14118 -0.00039 0.00058 -3.14022 3.14092 0.00012</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">0.000874 0.000134 0.009921 0.001683</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">-7.209759e-06</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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">16 17 4 6 10 7 11 6 8 9 18 8 19 20 14 15 12 21 13 22 13 23 24 25 26 27 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.1975 1.1974 1.4494 1.4281 1.4359 1.4343 1.4319 1.4104 1.4441 1.4817 1.0955 1.3909 1.0959 1.0924 1.5179 1.3969 1.3961 1.0965 1.3978 1.0961 1.4322 1.0951 1.0953 1.1031 1.1074 1.1007 1.4417 1.4407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 5 5 14 3 3 12 4 4 13 10 10 13 11 11 12 9 9 9 25 25 26 9 9 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">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 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">6 10 10 7 11 11 8 9 9 5 18 18 8 19 19 7 20 20 14 15 15 12 21 21 13 22 22 13 23 23 12 24 24 25 26 27 26 27 27 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">119.1338 119.0185 121.8477 118.396 119.1295 122.4724 118.1581 119.5912 122.229 121.9394 117.8627 120.1805 121.3364 119.0014 119.6608 121.0084 119.8537 119.1039 117.6706 123.6754 118.6423 120.6163 119.0632 120.3204 120.5819 119.0257 120.3922 120.2676 120.2039 119.5285 120.386 120.1255 119.4884 110.8837 110.4852 111.9966 107.3333 108.9263 107.0296 121.0839 125.3727 113.4848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">16 17 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">26 3 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9134</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0009</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.0009</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.0659</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">6 6 10 10 4 4 10 10 4 4 6 6 3 3 11 11 3 3 7 7 8 8 9 9 6 6 9 9 6 6 8 8 4 4 19 19 5 5 5 15 15 15 5 5 14 14 3 3 21 21 4 4 22 22 10 10 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">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 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 4 4 4 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 14 14 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">7 11 7 11 5 18 5 18 12 21 12 21 8 19 8 19 13 22 13 22 3 18 3 18 7 20 7 20 14 15 14 15 5 20 5 20 25 26 27 25 26 27 16 17 16 17 13 23 13 23 12 24 12 24 11 24 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">0.2935 179.7794 -179.6636 -0.1776 1.2258 179.7095 -178.8184 -0.3347 0.0824 -179.8346 -179.8735 0.2095 -1.1078 178.4501 179.4245 -1.0176 0.1949 -179.961 179.6589 -0.497 -1.892 179.6588 179.7633 1.3141 1.0595 -176.802 179.3579 1.4964 26.6241 -152.1127 -151.6507 29.6126 0.4343 178.3116 -179.1207 -1.2435 44.7335 -74.1444 166.6402 -136.4643 104.6578 -14.5576 -177.5119 5.4573 3.7629 -173.268 0.0 -179.9208 179.9159 -0.0049 -0.1138 179.8298 -179.9557 -0.0121 0.0146 -179.9294 179.9359</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="5.342171"
                                 y3="0.243556"
                                 z3="-0.322528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.308378"
                                 y3="-2.351701"
                                 z3="1.440468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.857699"
                                 y3="0.202314"
                                 z3="-0.620704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.275387"
                                 y3="0.104268"
                                 z3="0.732519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.44388"
                                 y3="0.514904"
                                 z3="0.109857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.47498"
                                 y3="0.415486"
                                 z3="-0.912113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.299488"
                                 y3="0.216654"
                                 z3="1.773348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.023846"
                                 y3="0.413521"
                                 z3="1.473288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.877179"
                                 y3="0.740124"
                                 z3="-0.187752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.832265"
                                 y3="0.085736"
                                 z3="-1.663653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.6614"
                                 y3="-0.107197"
                                 z3="1.02182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.154015"
                                 y3="-0.116823"
                                 z3="-1.35723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.573852"
                                 y3="-0.214393"
                                 z3="0.002826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.211923"
                                 y3="1.986675"
                                 z3="-0.92875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.836088"
                                 y3="-0.149761"
                                 z3="0.188773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.223527"
                                 y3="0.064014"
                                 z3="-0.092052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.54124"
                                 y3="-1.367347"
                                 z3="0.880811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.165188"
                                 y3="0.487073"
                                 z3="-1.954781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.628297"
                                 y3="0.136018"
                                 z3="2.81011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.771205"
                                 y3="0.493033"
                                 z3="2.263297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.502538"
                                 y3="0.158671"
                                 z3="-2.699167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.972559"
                                 y3="-0.183286"
                                 z3="2.063168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.903084"
                                 y3="-0.208131"
                                 z3="-2.143114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.630649"
                                 y3="-0.376947"
                                 z3="0.213056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.389257"
                                 y3="2.718457"
                                 z3="-0.923245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.446307"
                                 y3="1.772945"
                                 z3="-1.985633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.0957"
                                 y3="2.499936"
                                 z3="-0.514119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                        </bondArray>
                        <formula concise="C15H10N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2/c1-11(15(9-16)10-17)13-7-6-12-4-2-3-5-14(12)8-13/h2-8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,10,7,8,6,16,17,9,4,5,3,15,1,2/E:(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27N1N1C3C3C3C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s5;s3;s4;s10;s11s12;s9;s9;s1s15;s2s15;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">1.16037 0.82963 0.94946 0.74641 1.07530 0.82125 0.83981 0.14397 0.19750 0.20623 1.16037 0.82962 0.94946 0.74999 0.82343 1.01985 0.89289 0.19208 0.15981 0.19491 1.17432 0.81379 0.75607 0.42238 0.92202 0.77686 0.92508 -0.08056 0.19628 -0.28292 1.17433 0.81381 0.75705 0.43900 0.92704 0.77314 0.92125 -0.08206 0.19704 -0.28546 1.17429 0.81385 0.75093 0.43506 0.89887 0.80122 0.93113 -0.13584 0.21808 -0.23266 1.17432 0.81385 0.74862 0.58670 0.91687 0.77283 0.94529 0.14327 0.23383 0.24177 1.17435 0.81395 0.75369 0.54567 0.93029 0.75799 0.94007 0.10311 0.23560 0.15380 1.17435 0.81395 0.75210 0.54593 0.94606 0.76907 0.91493 0.12808 0.23463 0.10979 1.17446 0.81368 0.76619 0.43927 0.92755 0.86975 0.75393 -0.04531 -0.01559 0.14681 1.17435 0.81399 0.75420 0.53296 0.92928 0.76485 0.93629 0.09010 0.24191 0.18472 1.17435 0.81399 0.75451 0.53090 0.91521 0.76272 0.95131 0.07136 0.23892 0.18881 1.17438 0.81410 0.75528 0.52307 0.93802 0.75714 0.92652 0.06171 0.23399 0.05786 1.17438 0.81411 0.75542 0.52639 0.94716 0.75621 0.91746 0.14606 0.23651 -0.03581 1.17414 0.81426 0.72359 0.73543 0.95147 0.88672 0.91840 0.22914 0.16501 0.19649 1.17418 0.81408 0.74545 0.37183 0.88805 0.89493 0.89608 -0.09077 -0.03776 0.15378 1.17451 0.81354 0.77810 0.32259 0.95094 0.80944 0.81419 0.16268 0.23904 0.20634 1.17450 0.81353 0.77809 0.31500 0.81365 0.91776 0.84490 0.23525 0.17270 0.18856 0.51786 0.23116 0.51712 0.23589 0.51657 0.22377 0.51907 0.23544 0.51829 0.23545 0.51826 0.24514 0.51818 0.24541 0.50812 0.23614 0.50311 0.24117 0.50410 0.23395</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.2162 3.5622 -1.5128</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4951</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.0876 -105.9128 -88.8060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.4133 -1.8700 3.0680</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4855 -3.3107 13.7962 8.4133 -1.8700 3.0680</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-245.9075 7.2052 -24.2798 3.6507 -10.6498 -0.6474 -22.5879 3.7954 -24.0948 8.7973</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5853.0701 -642.5325 -697.4854 7.6162 8.4879 52.6102 148.9757 -100.9042 125.7337 -1013.8984 -921.7077 -261.6455 58.9457 -69.4731 22.7411</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="5.451931"
                                 y3="0.657648"
                                 z3="-0.127642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.802459"
                                 y3="-1.855913"
                                 z3="2.256564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.90997"
                                 y3="0.328856"
                                 z3="-0.617657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.322884"
                                 y3="-0.0601"
                                 z3="0.71608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.455825"
                                 y3="0.420369"
                                 z3="0.127007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.526252"
                                 y3="0.57203"
                                 z3="-0.873897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.318812"
                                 y3="-0.179694"
                                 z3="1.733273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.024772"
                                 y3="0.046715"
                                 z3="1.453613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.877768"
                                 y3="0.681497"
                                 z3="-0.197578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.905077"
                                 y3="0.459726"
                                 z3="-1.64448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.710919"
                                 y3="-0.299268"
                                 z3="0.974071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.251391"
                                 y3="0.218215"
                                 z3="-1.364794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.657325"
                                 y3="-0.164303"
                                 z3="-0.04564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.176522"
                                 y3="1.652056"
                                 z3="-1.325703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.947393"
                                 y3="0.06688"
                                 z3="0.457852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.311387"
                                 y3="0.402037"
                                 z3="0.132641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.832213"
                                 y3="-0.97349"
                                 z3="1.447766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.236714"
                                 y3="0.860119"
                                 z3="-1.890401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.623113"
                                 y3="-0.448166"
                                 z3="2.751271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.755619"
                                 y3="-0.027303"
                                 z3="2.262179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.593178"
                                 y3="0.751273"
                                 z3="-2.654395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.02138"
                                 y3="-0.59271"
                                 z3="1.983491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.004542"
                                 y3="0.318771"
                                 z3="-2.15338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.716813"
                                 y3="-0.35179"
                                 z3="0.159339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.543547"
                                 y3="2.552192"
                                 z3="-1.248014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.964686"
                                 y3="1.183385"
                                 z3="-2.306477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.233543"
                                 y3="1.958768"
                                 z3="-1.33659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                        </bondArray>
                        <formula concise="C15H10N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2/c1-11(15(9-16)10-17)13-7-6-12-4-2-3-5-14(12)8-13/h2-8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,10,7,8,6,16,17,9,4,5,3,15,1,2/E:(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27N1N1C3C3C3C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s5;s3;s4;s10;s11s12;s9;s9;s1s15;s2s15;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.361436 0.000000 7.385513 5.936442 0.000000 7.853329 5.645102 1.449358 0.000000 5.008215 3.901687 2.481912 2.880812 0.000000 6.025188 5.174457 1.428100 2.481028 1.410420 0.000000 7.071570 4.479778 2.476885 1.434275 2.467691 2.826760 0.000000 5.685742 3.461252 2.848331 2.463098 1.444060 2.448854 1.390931 0.000000 3.574927 3.649152 3.827242 4.362363 1.481710 2.499740 3.832486 2.561830 0.000000 8.495855 7.290836 1.435873 2.486244 3.799392 2.503042 3.786068 4.284014 5.001831 0.000000 9.278323 6.818506 2.484262 1.431923 4.312441 3.783682 2.512541 3.782202 5.793797 2.842932 0.000000 9.791736 8.195916 2.460225 2.850725 4.942086 3.773967 4.284433 5.124295 6.256485 1.396106 2.455644 0.000000 10.142947 7.988120 2.849275 2.457781 5.149364 4.277144 3.782913 4.920804 6.591350 2.452769 1.397752 1.432226 0.000000 3.626638 5.052749 4.353344 5.229245 2.566752 2.945432 4.992995 3.864162 1.517862 5.229332 6.615027 6.586007 7.186041 0.000000 2.639038 2.636949 4.981900 5.278127 2.538173 3.754323 4.459596 3.087663 1.396940 6.231014 6.688323 7.427478 7.624873 2.507607 0.000000 1.197466 3.447644 6.266864 6.675891 3.855610 4.944165 5.882140 4.499588 2.471770 7.432284 8.096742 8.694669 8.988343 2.871753 1.441726 0.000000 3.464887 1.197376 5.333889 5.286271 3.055235 4.365551 4.235874 2.987068 2.521329 6.673274 6.594811 7.714149 7.679727 3.874990 1.440682 2.410308 0.000000 5.958942 5.814698 2.168387 3.463040 2.177825 1.095494 3.922137 3.451439 2.714514 2.709419 4.649675 4.099504 4.898406 2.601875 4.035103 4.998776 4.891195 0.000000 7.717979 4.670350 3.469254 2.186842 3.458771 3.922466 1.095900 2.155075 4.714659 4.668011 2.745823 4.928884 4.136391 5.955659 5.139510 6.542045 4.671725 5.017851 0.000000 5.313732 2.744704 3.940263 3.445095 2.202101 3.440547 2.146212 1.092426 2.794999 5.375861 4.656517 6.187516 5.885980 4.208576 2.840483 4.166864 2.422969 4.360752 2.464691 0.000000 8.433091 7.747763 2.189409 3.477281 4.140304 2.733951 4.662868 4.921971 5.101977 1.096453 3.939384 2.167231 3.450302 5.032581 6.391588 7.454030 7.016936 2.479609 5.621468 5.999444 0.000000 9.785903 6.945145 3.474666 2.185153 4.951588 4.662317 2.745372 4.130494 6.417212 3.939026 1.096094 3.452754 2.169177 7.375888 7.164247 8.593613 6.885037 5.607267 2.522314 4.818410 5.035478 0.000000 10.656279 9.226382 3.454696 3.945711 5.918285 4.664365 5.379511 6.195031 7.164001 2.164856 3.440405 1.095087 2.190089 7.350536 8.373485 9.592672 8.720832 4.805663 6.006484 7.266112 2.500550 4.348690 0.000000 11.217939 8.901614 3.944497 3.451637 6.220831 5.372424 4.674323 5.899131 7.672856 3.437758 2.165677 2.189828 1.095300 8.278012 8.679450 10.056528 8.667894 5.975085 4.846213 6.813193 4.346371 2.502012 2.511105 0.000000 4.485531 5.770468 4.155400 5.062709 2.760161 2.888784 4.954227 3.985333 2.171317 4.932125 6.377923 6.248391 6.875744 1.103149 3.325287 3.767003 4.621506 2.538720 5.918121 4.426746 4.725855 7.162502 6.977487 7.945223 0.000000 4.145431 5.546218 4.312225 5.391229 2.963224 2.937824 5.381349 4.381045 2.169539 4.967545 6.721067 6.360654 7.125915 1.107449 3.139078 3.473731 4.415773 2.263577 6.412103 4.878547 4.591502 7.575706 7.024324 8.212334 1.780824 0.000000 2.841780 5.258172 5.443272 6.258048 3.496356 4.034004 5.892454 4.662338 2.183322 6.326498 7.659206 7.684696 8.272834 1.100675 2.623193 2.396622 4.063476 3.681904 6.789038 4.799555 6.094697 8.376568 8.439359 9.364046 1.793345 1.775359 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2133688 0.2431334 0.2085170</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= 185 185 185 185 185 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="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="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="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="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="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="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= 7503 NPrTT= 39168 LenC2= 6737 LenP2D= 22764.</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= 190 RedAO= T EigKep= 4.44D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 184 184 184 184 184 MxSgAt= 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">-685.890258913119</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.959597190411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069338277291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.978445068638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018847878228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.690860938852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.287584129787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.091688208796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.400827269944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.112437124688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020748915893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113315253868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000878129179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113365022188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049768320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113371393307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006371119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113374076210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002682903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113273844781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000100231429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113273676202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000168579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113273993896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113274015655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113274043257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113274044239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113274044477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113274044495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.113274044519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-686.113274045</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.833668061505e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.603171343476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.228663668475e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.05219703e+00 1.40146738e+00 -5.95175692e-01</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 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.086501134 0.013888004 -0.018097317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017073022 -0.075937003 0.042979500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005299599 0.001151992 -0.016492357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005498474 -0.001426116 0.016239772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014560654 -0.001864675 0.010222068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013855001 0.001120139 -0.008846036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015414520 -0.001939038 0.003789636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012753773 -0.000627971 0.000973191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015901379 0.007702994 -0.002819835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015721679 0.002157503 -0.003228284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011524661 0.001491582 0.012132981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016771874 -0.002359245 0.000079810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014076605 -0.001808586 -0.009865795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005388705 0.016013005 -0.008920965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012204203 -0.009874164 0.007010216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078227162 -0.010188859 0.015919484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013530391 0.067551858 -0.038901949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001662491 0.000328685 -0.003981538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000732649 0.000056860 0.003523538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001697450 0.000284919 0.002487208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170821 0.000284943 -0.004697717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001535587 -0.000323956 0.004254886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002013121 -0.000188999 -0.003548685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003580624 -0.000619678 0.001708238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001961690 -0.002458858 0.001046513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001476021 -0.000731722 -0.003213974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003150126 -0.001683615 0.000247410</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086501134</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020036526</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128582578892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128988905545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406326653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128992574925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003669380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128992039569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000535356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128996202601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004163032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128976064011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020138590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128976130724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128976085290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128976215872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128976236145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128976236624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128976236695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128976236702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-686.128976237</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.824813673238e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.573626033434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.214328758743e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   939524096 MDV=   774765328</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765328 LenY=   774728787</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-14.031557 -14.031250 -9.990832 -9.981810 -9.967675 -9.967177 -9.950578 -9.942033 -9.941313 -9.937745 -9.930391 -9.930304 -9.930081 -9.929168 -9.928937 -9.928008 -9.924924 -0.859397 -0.847598 -0.823772 -0.798381 -0.763345 -0.728263 -0.707344 -0.691337 -0.670854 -0.615807 -0.581929 -0.565695 -0.558503 -0.542831 -0.494490 -0.484169 -0.463081 -0.437513 -0.424779 -0.414696 -0.402501 -0.399167 -0.392260 -0.383318 -0.372880 -0.367768 -0.366486 -0.349465 -0.331694 -0.323609 -0.320511 -0.316941 -0.315575 -0.313883 -0.309274 -0.301166 -0.281741 -0.265557 -0.235881 -0.218196 -0.129356 -0.087524 -0.055933 -0.051420 -0.032241 -0.016987 -0.000921 0.028493 0.061665 0.079247 0.080703 0.087067 0.093516 0.098650 0.104005 0.108287 0.114289 0.119742 0.124806 0.140717 0.159493 0.163346 0.170672 0.179821 0.195148 0.202450 0.210906 0.217122 0.222715 0.227320 0.241119 0.248672 0.250809 0.267851 0.272092 0.273919 0.285334 0.291353 0.296228 0.297084 0.311989 0.316865 0.330144 0.336303 0.341730 0.348351 0.353411 0.354188 0.361231 0.365318 0.372776 0.376604 0.381566 0.382136 0.393489 0.398971 0.408066 0.412355 0.416185 0.417702 0.431477 0.446906 0.458569 0.464960 0.473872 0.486119 0.501380 0.509781 0.525329 0.542474 0.544284 0.551338 0.565234 0.590914 0.602287 0.611413 0.619475 0.630782 0.635131 0.642391 0.650519 0.689733 0.711470 0.740983 0.753330 0.778310 0.799427 0.819045 0.834637 0.864577 0.887888 0.891537 0.914672 0.942408 0.962092 0.971153 0.994306 1.008833 1.027447 1.030650 1.070733 1.074271 1.120593 1.122130 1.126620 1.150215 1.203497 1.207442 1.210087 1.262341 1.282866 1.308937 1.368039 1.379121 1.419548 1.450349 22.240659 22.407751 22.473879 22.546480 22.556487 22.570165 22.589354 22.616122 22.626471 22.659527 22.668518 22.718505 22.736380 22.743921 22.773490 31.462876 31.485582</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2973.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 09:53:39 2018</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">N N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.030063 0.027579 0.376673 0.364851 0.345073 -0.577362 -0.408525 -0.388900 0.169266 -0.422646 -0.402085 -0.242074 -0.237893 -0.794662 0.190145 -0.271366 -0.253946 0.250980 0.246990 0.259665 0.245494 0.246265 0.236597 0.236409 0.255735 0.255727 0.261946</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="190">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.16047 0.82959 0.95584 0.76916 1.03507 0.82820 0.83191 0.15376 0.21595 0.21808 1.16047 0.82958 0.95559 0.77245 0.80750 0.95238 0.93565 0.20808 0.18561 0.19298 1.17434 0.81378 0.75378 0.45128 0.92145 0.78179 0.90728 -0.09348 0.16749 -0.25258 1.17437 0.81382 0.75728 0.45433 0.92592 0.77172 0.90486 -0.08675 0.16787 -0.26286 1.17433 0.81388 0.74938 0.46654 0.89439 0.80175 0.91422 -0.12887 0.20564 -0.26916 1.17436 0.81383 0.74903 0.62226 0.91895 0.76226 0.93135 0.13273 0.23890 0.22344 1.17437 0.81396 0.75165 0.56942 0.92288 0.76427 0.92824 0.12319 0.24325 0.15078 1.17437 0.81394 0.75225 0.57024 0.94230 0.75831 0.91250 0.12308 0.22058 0.09203 1.17452 0.81373 0.76479 0.46482 0.91626 0.78945 0.81815 -0.07668 0.06934 0.06302 1.17438 0.81400 0.75377 0.55357 0.92172 0.76708 0.92183 0.08793 0.24375 0.18099 1.17438 0.81401 0.75348 0.55156 0.91030 0.76847 0.93407 0.06535 0.24040 0.19070 1.17441 0.81413 0.75503 0.53519 0.92964 0.76117 0.91330 0.06590 0.22277 0.06868 1.17442 0.81413 0.75640 0.53877 0.94312 0.75501 0.90122 0.14182 0.22464 -0.01672 1.17416 0.81426 0.72206 0.75165 0.95545 0.89985 0.88816 0.25051 0.18061 0.16719 1.17421 0.81411 0.74311 0.40059 0.88493 0.88454 0.88493 -0.09410 0.06046 0.07325 1.17458 0.81360 0.78125 0.36382 0.93268 0.79804 0.79860 0.14749 0.23423 0.22584 1.17457 0.81357 0.78188 0.35649 0.79102 0.87499 0.86526 0.25040 0.16790 0.17951 0.51672 0.23718 0.51431 0.23918 0.51399 0.22923 0.51558 0.24115 0.51485 0.23870 0.51523 0.24946 0.51517 0.24958 0.50635 0.24055 0.50402 0.24987 0.50771 0.21855</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 C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.001967 -0.000273 0.374877 0.379444 0.377895 -0.567098 -0.442030 -0.359592 0.202600 -0.419024 -0.402714 -0.240219 -0.232814 -0.803897 0.173975 -0.270121 -0.255593 0.246098 0.246511 0.256779 0.243269 0.246454 0.235308 0.235245 0.253108 0.246111 0.273734</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">-2.65621924e+00 9.65645231e-01 -1.02358311e+00</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">-6.7514 2.4544 -2.6017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6403</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.4600 -104.9579 -92.4819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1383 -5.8084 0.8911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.8267 -0.3246 12.1513 5.1383 -5.8084 0.8911</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-289.7774 -26.7047 -61.7764 -5.9536 -28.1429 -27.5722 -37.5438 4.7791 -32.0165 21.2617</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6226.9100 -485.0698 -918.9598 -121.7062 -170.7572 -12.5858 225.2215 -257.6184 211.8159 -1082.1245 -1038.7182 -275.0124 77.9931 -118.4940 30.1970</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">-686.1289762</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.97E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.26E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.792861,-0.2413682,9.0342292,3.8202055,-4.3184148,0.6625317</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.6562192 0.9656452 -1.0235831</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="5.45193095"
                        y3="0.65764781"
                        z3="-0.12764224">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000580664 0.000232295 0.000393671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000137453 0.000502552 -0.000342824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006747 -0.000039592 0.000209556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000108122 0.000019062 -0.000225486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000516353 -0.000084639 -0.000280187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000059425 -0.000049830 0.000050667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000228284 0.000075511 0.000081540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000317180 -0.000009343 0.000073306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000492486 -0.000046211 -0.000041348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032319 -0.000016574 -0.000028332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001506 -0.000002800 -0.000000964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000116972 0.000039563 -0.000084866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000032905 -0.000024567 0.000112339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001294 -0.000287333 0.000422810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000114 0.000502293 0.000154765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000724262 -0.000575257 -0.000639377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000238769 -0.000506936 0.000242429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012427 0.000053107 -0.000063948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000048984 -0.000066384 0.000000825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000018024 0.000066802 0.000040387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000038535 0.000038868 -0.000035859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000167 -0.000011055 0.000037355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009976 0.000011558 -0.000009391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000018588 -0.000009666 -0.000003287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000042295 0.000156172 -0.000037490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000045238 -0.000102629 -0.000036292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000118699 0.000135033 0.000010001</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.80245919"
                        y3="-1.85591281"
                        z3="2.25656356"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.90996991"
                        y3="0.32885623"
                        z3="-0.61765681"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32288361"
                        y3="-0.06010005"
                        z3="0.71607976"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.45582525"
                        y3="0.4203685"
                        z3="0.12700676"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.52625163"
                        y3="0.57203"
                        z3="-0.87389664"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.31881153"
                        y3="-0.17969448"
                        z3="1.73327252"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02477222"
                        y3="0.04671474"
                        z3="1.45361311"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.87776771"
                        y3="0.681497"
                        z3="-0.19757774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90507679"
                        y3="0.45972583"
                        z3="-1.64447996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7109188"
                        y3="-0.29926814"
                        z3="0.97407137"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.25139055"
                        y3="0.21821457"
                        z3="-1.36479399"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.65732451"
                        y3="-0.16430274"
                        z3="-0.04563956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.17652197"
                        y3="1.65205566"
                        z3="-1.32570313"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.94739327"
                        y3="0.06687968"
                        z3="0.45785183"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.31138741"
                        y3="0.402037"
                        z3="0.13264108"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.83221294"
                        y3="-0.97348957"
                        z3="1.44776591"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.23671364"
                        y3="0.86011922"
                        z3="-1.89040058"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.62311253"
                        y3="-0.44816608"
                        z3="2.75127066"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.75561916"
                        y3="-0.02730318"
                        z3="2.26217912"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59317787"
                        y3="0.75127318"
                        z3="-2.65439498"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02138018"
                        y3="-0.59270987"
                        z3="1.98349059"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.00454186"
                        y3="0.31877135"
                        z3="-2.15337972"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.71681271"
                        y3="-0.35178952"
                        z3="0.1593392"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.54354712"
                        y3="2.55219173"
                        z3="-1.24801353"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.96468554"
                        y3="1.1833851"
                        z3="-2.30647675"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.23354338"
                        y3="1.95876786"
                        z3="-1.33658984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10N2/c1-11(15(9-16)10-17)13-7-6-12-4-2-3-5-14(12)8-13/h2-8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,10,7,8,6,16,17,9,4,5,3,15,1,2/E:(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27N1N1C3C3C3C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s5;s3;s4;s10;s11s12;s9;s9;s1s15;s2s15;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263741</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</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(C15H10N2)]</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="5.45193"
                        y3="0.65765"
                        z3="-0.12764"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.80246"
                        y3="-1.85591"
                        z3="2.25656"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.90997"
                        y3="0.32886"
                        z3="-0.61766"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.32288"
                        y3="-0.0601"
                        z3="0.71608"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.45583"
                        y3="0.42037"
                        z3="0.12701"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.52625"
                        y3="0.57203"
                        z3="-0.8739"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.31881"
                        y3="-0.17969"
                        z3="1.73327"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02477"
                        y3="0.04672"
                        z3="1.45361"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.87777"
                        y3="0.6815"
                        z3="-0.19758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90508"
                        y3="0.45973"
                        z3="-1.64448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.71092"
                        y3="-0.29927"
                        z3="0.97407"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.25139"
                        y3="0.21822"
                        z3="-1.36479"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.65733"
                        y3="-0.1643"
                        z3="-0.04564"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.17652"
                        y3="1.65206"
                        z3="-1.3257"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.94739"
                        y3="0.06688"
                        z3="0.45785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.31139"
                        y3="0.40204"
                        z3="0.13264"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.83221"
                        y3="-0.97349"
                        z3="1.44777"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.23671"
                        y3="0.86012"
                        z3="-1.8904"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.62311"
                        y3="-0.44817"
                        z3="2.75127"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.75562"
                        y3="-0.0273"
                        z3="2.26218"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59318"
                        y3="0.75127"
                        z3="-2.6544"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02138"
                        y3="-0.59271"
                        z3="1.98349"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.00454"
                        y3="0.31877"
                        z3="-2.15338"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.71681"
                        y3="-0.35179"
                        z3="0.15934"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.54355"
                        y3="2.55219"
                        z3="-1.24801"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.96469"
                        y3="1.18339"
                        z3="-2.30648"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.23354"
                        y3="1.95877"
                        z3="-1.33659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="C15H10N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</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/C15H10N2/c1-11(15(9-16)10-17)13-7-6-12-4-2-3-5-14(12)8-13/h2-8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,10,7,8,6,16,17,9,4,5,3,15,1,2/E:(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27N1N1C3C3C3C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s5;s3;s4;s10;s11s12;s9;s9;s1s15;s2s15;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;/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-20932.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=000263741-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263741</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 12 12 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 12.0000000 12.0000000 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 0 0 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">0.000727 0.000226 0.037094 0.012941</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.799830e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">990.6868722383</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="5.451931"
                                 y3="0.657648"
                                 z3="-0.127642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.802459"
                                 y3="-1.855913"
                                 z3="2.256564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.90997"
                                 y3="0.328856"
                                 z3="-0.617657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.322884"
                                 y3="-0.0601"
                                 z3="0.71608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.455825"
                                 y3="0.420369"
                                 z3="0.127007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.526252"
                                 y3="0.57203"
                                 z3="-0.873897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.318812"
                                 y3="-0.179694"
                                 z3="1.733273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.024772"
                                 y3="0.046715"
                                 z3="1.453613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.877768"
                                 y3="0.681497"
                                 z3="-0.197578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.905077"
                                 y3="0.459726"
                                 z3="-1.64448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.710919"
                                 y3="-0.299268"
                                 z3="0.974071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.251391"
                                 y3="0.218215"
                                 z3="-1.364794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.657325"
                                 y3="-0.164303"
                                 z3="-0.04564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.176522"
                                 y3="1.652056"
                                 z3="-1.325703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.947393"
                                 y3="0.06688"
                                 z3="0.457852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.311387"
                                 y3="0.402037"
                                 z3="0.132641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.832213"
                                 y3="-0.97349"
                                 z3="1.447766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.236714"
                                 y3="0.860119"
                                 z3="-1.890401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.623113"
                                 y3="-0.448166"
                                 z3="2.751271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.755619"
                                 y3="-0.027303"
                                 z3="2.262179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.593178"
                                 y3="0.751273"
                                 z3="-2.654395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.02138"
                                 y3="-0.59271"
                                 z3="1.983491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.004542"
                                 y3="0.318771"
                                 z3="-2.15338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.716813"
                                 y3="-0.35179"
                                 z3="0.159339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.543547"
                                 y3="2.552192"
                                 z3="-1.248014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.964686"
                                 y3="1.183385"
                                 z3="-2.306477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.233543"
                                 y3="1.958768"
                                 z3="-1.33659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                        </bondArray>
                        <formula concise="C15H10N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2/c1-11(15(9-16)10-17)13-7-6-12-4-2-3-5-14(12)8-13/h2-8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,10,7,8,6,16,17,9,4,5,3,15,1,2/E:(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27N1N1C3C3C3C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s5;s3;s4;s10;s11s12;s9;s9;s1s15;s2s15;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.361437 0.000000 7.385513 5.936442 0.000000 7.853329 5.645102 1.449358 0.000000 5.008216 3.901687 2.481912 2.880813 0.000000 6.025189 5.174457 1.428099 2.481028 1.410420 0.000000 7.071570 4.479779 2.476886 1.434275 2.467692 2.826761 0.000000 5.685742 3.461252 2.848331 2.463098 1.444059 2.448854 1.390931 0.000000 3.574927 3.649153 3.827242 4.362363 1.481710 2.499741 3.832487 2.561830 0.000000 8.495855 7.290836 1.435873 2.486244 3.799392 2.503042 3.786068 4.284014 5.001831 0.000000 9.278323 6.818506 2.484261 1.431922 4.312441 3.783682 2.512541 3.782202 5.793797 2.842932 0.000000 9.791737 8.195916 2.460225 2.850725 4.942086 3.773967 4.284433 5.124295 6.256486 1.396106 2.455644 0.000000 10.142948 7.988120 2.849275 2.457782 5.149364 4.277144 3.782914 4.920805 6.591351 2.452769 1.397752 1.432225 0.000000 3.626638 5.052750 4.353344 5.229246 2.566752 2.945432 4.992995 3.864162 1.517862 5.229332 6.615027 6.586007 7.186041 0.000000 2.639038 2.636950 4.981900 5.278127 2.538173 3.754323 4.459597 3.087663 1.396940 6.231014 6.688323 7.427478 7.624873 2.507607 0.000000 1.197466 3.447644 6.266864 6.675891 3.855610 4.944165 5.882140 4.499588 2.471769 7.432284 8.096742 8.694669 8.988344 2.871753 1.441725 0.000000 3.464887 1.197376 5.333889 5.286272 3.055236 4.365551 4.235875 2.987068 2.521330 6.673274 6.594811 7.714149 7.679728 3.874991 1.440682 2.410308 0.000000 5.958943 5.814699 2.168387 3.463041 2.177826 1.095494 3.922137 3.451439 2.714515 2.709419 4.649675 4.099504 4.898406 2.601875 4.035103 4.998776 4.891196 0.000000 7.717980 4.670351 3.469254 2.186842 3.458771 3.922467 1.095900 2.155075 4.714660 4.668011 2.745823 4.928884 4.136391 5.955659 5.139511 6.542045 4.671726 5.017851 0.000000 5.313732 2.744704 3.940263 3.445095 2.202100 3.440547 2.146213 1.092426 2.794999 5.375861 4.656517 6.187517 5.885980 4.208576 2.840482 4.166863 2.422969 4.360753 2.464691 0.000000 8.433091 7.747763 2.189409 3.477282 4.140304 2.733950 4.662868 4.921971 5.101978 1.096453 3.939384 2.167231 3.450302 5.032581 6.391588 7.454029 7.016937 2.479608 5.621468 5.999443 0.000000 9.785903 6.945144 3.474666 2.185153 4.951588 4.662318 2.745372 4.130494 6.417212 3.939026 1.096094 3.452755 2.169178 7.375888 7.164247 8.593612 6.885037 5.607267 2.522313 4.818410 5.035478 0.000000 10.656279 9.226382 3.454696 3.945711 5.918285 4.664365 5.379512 6.195031 7.164002 2.164856 3.440404 1.095087 2.190089 7.350536 8.373485 9.592672 8.720833 4.805663 6.006484 7.266112 2.500550 4.348690 0.000000 11.217939 8.901614 3.944497 3.451637 6.220831 5.372424 4.674323 5.899131 7.672857 3.437758 2.165677 2.189828 1.095300 8.278012 8.679450 10.056528 8.667895 5.975085 4.846213 6.813193 4.346371 2.502012 2.511106 0.000000 4.485532 5.770469 4.155400 5.062709 2.760161 2.888784 4.954228 3.985333 2.171317 4.932125 6.377923 6.248391 6.875744 1.103149 3.325288 3.767003 4.621507 2.538720 5.918122 4.426746 4.725856 7.162503 6.977487 7.945224 0.000000 4.145431 5.546218 4.312226 5.391230 2.963224 2.937824 5.381350 4.381046 2.169539 4.967546 6.721067 6.360655 7.125916 1.107450 3.139078 3.473731 4.415773 2.263577 6.412104 4.878548 4.591502 7.575706 7.024325 8.212334 1.780824 0.000000 2.841780 5.258173 5.443271 6.258048 3.496356 4.034004 5.892454 4.662337 2.183322 6.326498 7.659206 7.684696 8.272834 1.100674 2.623193 2.396622 4.063476 3.681904 6.789039 4.799555 6.094697 8.376568 8.439359 9.364046 1.793344 1.775358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10N2</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="-5.376684"
                                 y3="-0.863478"
                                 z3="-0.004651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.911979"
                                 y3="2.640285"
                                 z3="-0.823798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.003708"
                                 y3="-0.611672"
                                 z3="-0.115175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.302914"
                                 y3="0.760458"
                                 z3="0.243121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.419622"
                                 y3="-0.18044"
                                 z3="0.203251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.644633"
                                 y3="-1.050283"
                                 z3="-0.113006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.214853"
                                 y3="1.626582"
                                 z3="0.593975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.101941"
                                 y3="1.179069"
                                 z3="0.572197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.810998"
                                 y3="-0.689539"
                                 z3="0.184381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.083527"
                                 y3="-1.492396"
                                 z3="-0.461652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.666076"
                                 y3="1.198847"
                                 z3="0.245534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.403255"
                                 y3="-1.037038"
                                 z3="-0.452733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.696703"
                                 y3="0.318814"
                                 z3="-0.09661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.023002"
                                 y3="-2.17103"
                                 z3="0.437646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.92532"
                                 y3="0.111227"
                                 z3="-0.077347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.259988"
                                 y3="-0.431848"
                                 z3="-0.029369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.88296"
                                 y3="1.496508"
                                 z3="-0.470754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.441777"
                                 y3="-2.090091"
                                 z3="-0.391853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.431999"
                                 y3="2.658773"
                                 z3="0.891336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.900123"
                                 y3="1.861543"
                                 z3="0.873079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.857768"
                                 y3="-2.529826"
                                 z3="-0.735478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.890473"
                                 y3="2.23671"
                                 z3="0.517395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.221507"
                                 y3="-1.71421"
                                 z3="-0.719411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.736566"
                                 y3="0.662856"
                                 z3="-0.094973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.412358"
                                 y3="-2.515727"
                                 z3="1.289253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.71876"
                                 y3="-2.76297"
                                 z3="-0.447503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.079243"
                                 y3="-2.408259"
                                 z3="0.636545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                        </bondArray>
                        <formula concise="C15H10N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17389999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2/c1-11(15(9-16)10-17)13-7-6-12-4-2-3-5-14(12)8-13/h2-8H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,10,7,8,6,16,17,9,4,5,3,15,1,2/E:(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27N1N1C3C3C3C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s5;s3;s4;s10;s11s12;s9;s9;s1s15;s2s15;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2133686 0.2431334 0.2085170</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= 7503 NPrTT= 39168 LenC2= 6737 LenP2D= 22764.</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= 190 RedAO= T EigKep= 4.44D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 184 184 184 184 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">-685.924554238658</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.981459884882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056905646224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.983435745466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001975860584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.758334206885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.225101538580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.114652590677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356318383791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.127562154325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012909563648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128773084329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001210930004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128938741690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165657361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128954253184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015511494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128956483969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002230785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128938905913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017578056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128936033102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002872811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128939297201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003264100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128939320601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128939361654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128939368640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128939369944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128939369958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128939369962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.128939369979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-686.128939370</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.824815361600e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.573626076451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.214328728683e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   939524096 MDV=   774765016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765016 LenY=   774728475</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=  18145 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= 939523632 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=168121580.</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= 18145 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= 9.02D-15 1.19D-09 XBig12= 1.35D+03 2.27D+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= 9.02D-15 1.19D-09 XBig12= 3.21D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.02D-15 1.19D-09 XBig12= 2.92D+00 2.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.02D-15 1.19D-09 XBig12= 2.25D-03 5.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.02D-15 1.19D-09 XBig12= 7.63D-07 1.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.02D-15 1.19D-09 XBig12= 8.75D-11 5.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.02D-15 1.19D-09 XBig12= 8.94D-15 6.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.69D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 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 199.24 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">343.924 -9.292 174.036 -2.896 6.123 79.758</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">726.908 -50.972 402.649 -9.613 17.715 133.351</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">PT1572.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 10:00:21 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-14.03156 -14.03125 -9.99083 -9.98181 -9.96767 -9.96718 -9.95058 -9.94203 -9.94131 -9.93774 -9.93039 -9.93030 -9.93008 -9.92917 -9.92894 -9.92801 -9.92492 -0.85940 -0.84760 -0.82377 -0.79838 -0.76334 -0.72826 -0.70734 -0.69134 -0.67086 -0.61581 -0.58193 -0.56569 -0.55850 -0.54283 -0.49449 -0.48417 -0.46308 -0.43751 -0.42478 -0.41470 -0.40250 -0.39917 -0.39226 -0.38332 -0.37288 -0.36777 -0.36649 -0.34947 -0.33169 -0.32361 -0.32051 -0.31694 -0.31557 -0.31388 -0.30927 -0.30117 -0.28175 -0.26556 -0.23588 -0.21820</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.12936 -0.08752 -0.05593 -0.05142 -0.03224 -0.01699 -0.00092 0.02849 0.06167 0.07925 0.08071 0.08707 0.09352 0.09865 0.10401 0.10829 0.11428 0.11974 0.12481 0.14072 0.15950 0.16335 0.17067 0.17983 0.19513 0.20246 0.21088 0.21712 0.22272 0.22732 0.24112 0.24868 0.25081 0.26786 0.27208 0.27394 0.28532 0.29135 0.29624 0.29709 0.31195 0.31686 0.33013 0.33631 0.34177 0.34835 0.35340 0.35419 0.36125 0.36532 0.37280 0.37667 0.38157 0.38217 0.39351 0.39897 0.40807 0.41236 0.41620 0.41771 0.43149 0.44690 0.45856 0.46498 0.47389 0.48616 0.50137 0.50978 0.52534 0.54246 0.54425 0.55134 0.56523 0.59093 0.60230 0.61142 0.61947 0.63078 0.63516 0.64242 0.65051 0.68973 0.71151 0.74101 0.75335 0.77834 0.79939 0.81904 0.83464 0.86461 0.88788 0.89155 0.91467 0.94238 0.96207 0.97114 0.99430 1.00883 1.02745 1.03064 1.07075 1.07428 1.12058 1.12212 1.12662 1.15012 1.20346 1.20742 1.21006 1.26235 1.28289 1.30894 1.36806 1.37913 1.41954 1.45037 22.24066 22.40775 22.47388 22.54648 22.55649 22.57016 22.58935 22.61612 22.62647 22.65953 22.66852 22.71850 22.73638 22.74392 22.77349 31.46287 31.48558</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 C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.001965 -0.000272 0.374806 0.379453 0.378003 -0.567122 -0.442016 -0.359539 0.202451 -0.418990 -0.402731 -0.240262 -0.232790 -0.803821 0.174169 -0.270154 -0.255637 0.246058 0.246515 0.256776 0.243272 0.246430 0.235325 0.235238 0.253071 0.246080 0.273724</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.001965 -0.000272 0.374806 0.379453 0.378003 -0.321064 -0.195501 -0.102764 0.202451 -0.175719 -0.156301 -0.004936 0.002448 -0.030947 0.174169 -0.270154 -0.255637</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">2.72185834e+00 -1.18561135e+00 4.69898719e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.43923590e+02 -9.29196373e+00 1.74036440e+02 -2.89595098e+00 6.12344986e+00 7.97575893e+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">-6.9451 -0.0004 0.0006 0.0007 2.6462 6.9675 30.1147 50.6875 81.9628</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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               <property>
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                        x3="0.455825"
                        y3="0.420369"
                        z3="0.127007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.526252"
                        y3="0.57203"
                        z3="-0.873897"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.318812"
                        y3="-0.179694"
                        z3="1.733273"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.024772"
                        y3="0.046715"
                        z3="1.453613"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.877768"
                        y3="0.681497"
                        z3="-0.197578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.905077"
                        y3="0.459726"
                        z3="-1.64448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.710919"
                        y3="-0.299268"
                        z3="0.974071"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.251391"
                        y3="0.218215"
                        z3="-1.364794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.657325"
                        y3="-0.164303"
                        z3="-0.04564"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.176522"
                        y3="1.652056"
                        z3="-1.325703"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.947393"
                        y3="0.06688"
                        z3="0.457852"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.311387"
                        y3="0.402037"
                        z3="0.132641"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.832213"
                        y3="-0.97349"
                        z3="1.447766"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.236714"
                        y3="0.860119"
                        z3="-1.890401"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.623113"
                        y3="-0.448166"
                        z3="2.751271"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.755619"
                        y3="-0.027303"
                        z3="2.262179"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.593178"
                        y3="0.751273"
                        z3="-2.654395"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02138"
                        y3="-0.59271"
                        z3="1.983491"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.004542"
                        y3="0.318771"
                        z3="-2.15338"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.716813"
                        y3="-0.35179"
                        z3="0.159339"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.543547"
                        y3="2.552192"
                        z3="-1.248014"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.964686"
                        y3="1.183385"
                        z3="-2.306477"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.233543"
                        y3="1.958768"
                        z3="-1.33659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17389999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10N2/c1-11(15(9-16)10-17)13-7-6-12-4-2-3-5-14(12)8-13/h2-8H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,11,10,7,8,6,16,17,9,4,5,3,15,1,2/E:(9,10)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:27N1N1C3C3C3C3C3C3C3C3C3C3C3CC3C2C2HHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s5;s3;s4;s10;s11s12;s9;s9;s1s15;s2s15;s6;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
