<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257702</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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="1.45131"
                        y3="-1.66561"
                        z3="-0.00721"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.19636"
                        y3="1.53739"
                        z3="-0.1229"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.2324"
                        y3="-0.95091"
                        z3="0.02552"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1186"
                        y3="-0.48918"
                        z3="0.06339"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.52649"
                        y3="0.45652"
                        z3="0.03922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08917"
                        y3="-1.44116"
                        z3="0.04631"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.82879"
                        y3="0.90279"
                        z3="0.08337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.56069"
                        y3="-0.91865"
                        z3="0.11252"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.97168"
                        y3="0.59421"
                        z3="0.01437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.51715"
                        y3="1.3789"
                        z3="0.07203"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51729"
                        y3="-0.73594"
                        z3="-0.01493"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.54378"
                        y3="0.14091"
                        z3="-0.4231"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3649"
                        y3="-2.90896"
                        z3="0.05024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.96448"
                        y3="1.8514"
                        z3="0.09916"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8365"
                        y3="1.68967"
                        z3="0.01343"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.89797"
                        y3="-0.96884"
                        z3="-0.04474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.21158"
                        y3="1.45711"
                        z3="-0.01606"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.73079"
                        y3="0.14826"
                        z3="-0.04466"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.71318"
                        y3="-1.86045"
                        z3="-0.45139"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.81057"
                        y3="-1.15579"
                        z3="1.17049"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.30499"
                        y3="2.44647"
                        z3="0.08556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.54318"
                        y3="-2.66193"
                        z3="-0.02858"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.64853"
                        y3="0.04668"
                        z3="-1.52978"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5582"
                        y3="-0.03733"
                        z3="0.00254"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.46164"
                        y3="-3.51914"
                        z3="0.1614"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.03235"
                        y3="-3.18739"
                        z3="0.87964"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.85036"
                        y3="-3.22191"
                        z3="-0.88668"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.72729"
                        y3="2.90423"
                        z3="0.31244"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.43989"
                        y3="2.70244"
                        z3="0.03521"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.30219"
                        y3="-1.97464"
                        z3="-0.06687"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.90029"
                        y3="2.29951"
                        z3="-0.01721"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.81166"
                        y3="0.00892"
                        z3="-0.06732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C16H14N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.18459999999993</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/C16H14N2/c1-10-12-6-7-17-9-11(12)8-14-13-4-2-3-5-15(13)18-16(10)14/h2-5,8-9,18H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,15,16,8,12,10,14,6,7,4,9,5,11,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3;s3s4;s4;s4;s5;s5s7;s1s9;s2s8;s6;s2s7;s9;s11;s15;s16s17;s8;s8;s10;s1;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/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-24467.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=000257702.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000257702</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">14 14 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 11 22 12 14 5 6 6 7 8 9 10 13 10 14 12 19 20 11 15 21 16 23 24 25 26 27 28 17 29 18 30 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4134 1.4144 1.0008 1.47 1.2905 1.4379 1.4097 1.4022 1.422 1.5055 1.452 1.3932 1.4935 1.3954 1.4798 1.5414 1.1083 1.1126 1.438 1.3957 1.0885 1.4005 1.1156 1.1144 1.0957 1.1004 1.1006 1.1001 1.3949 1.0879 1.3934 1.0842 1.4084 1.0881 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">3 3 11 12 1 1 5 6 6 7 3 3 9 3 3 4 4 4 10 4 4 4 12 12 19 5 5 11 5 5 7 1 1 9 2 2 2 8 8 23 6 6 6 25 25 26 2 2 7 9 9 17 11 11 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">11 22 22 14 5 6 6 7 8 8 9 10 10 4 13 13 10 14 14 12 19 20 19 20 20 11 15 15 7 21 21 9 16 16 8 23 24 23 24 24 25 26 27 26 27 27 7 28 28 17 29 29 18 30 30 18 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.5248 125.6674 125.8061 119.464 108.5897 129.2699 122.1402 121.006 120.6605 118.2955 107.2316 119.6724 133.0959 116.8917 120.9909 122.1174 121.6988 118.1148 120.1817 113.7967 110.9535 107.876 108.6375 109.4925 105.7713 106.8751 133.7249 119.4 118.5821 120.238 121.1797 108.7787 129.3299 121.8914 115.5504 107.7586 106.8015 110.275 109.748 106.254 113.2902 111.2624 111.0168 106.4178 106.9548 107.5847 125.0834 118.1665 116.7492 118.6841 120.3171 120.9988 117.1238 121.4831 121.3931 121.2512 119.6623 119.0864 121.6494 119.3524 118.9982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">11 11 22 22 3 3 22 22 14 14 14 12 12 1 1 6 6 1 1 5 5 7 7 8 8 6 6 8 8 6 6 6 7 7 7 3 3 10 10 3 3 9 9 3 3 3 4 4 4 4 4 14 14 4 4 10 10 4 4 4 19 19 19 20 20 20 5 5 15 15 5 5 11 11 1 1 9 9 9 9 29 29 11 11 30 30 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 3 3 3 11 11 11 11 12 12 12 14 14 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">5 6 5 6 9 16 9 16 8 23 24 7 28 9 10 9 10 4 13 4 13 3 13 3 13 10 14 10 14 12 19 20 12 19 20 11 15 11 15 7 21 7 21 25 26 27 25 26 27 5 21 5 21 2 28 2 28 2 23 24 2 23 24 2 23 24 1 16 1 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-0.0149 -179.8783 -179.5758 0.5607 0.0447 -179.9736 179.6049 -0.4134 24.7282 -99.0798 147.1099 -0.2014 179.4387 -0.0202 -179.9738 179.855 -0.0986 -179.3311 0.6909 0.8218 -179.1563 -1.1135 178.8642 -178.8332 1.1445 0.714 179.9328 178.4863 -2.2949 -157.0704 -34.1909 81.2332 25.1493 148.0288 -96.5471 0.0466 -179.991 179.9914 -0.0462 -0.3461 179.8218 179.7146 -0.1175 7.1715 127.0192 -113.193 -172.8053 -52.9576 66.8302 0.0497 179.8801 -179.1532 0.6772 -11.9931 168.3622 167.238 -12.4067 -36.365 86.1147 -157.1642 -160.5037 -38.024 78.6971 84.4303 -153.09 -36.3689 -0.0565 179.9603 179.9747 -0.0085 -179.9607 0.0312 -0.0021 179.9899 -179.9666 0.0288 0.0129 -179.9917 0.0078 -179.9988 -179.9842 0.0093 -0.0072 179.9957 179.9974 0.0003 -0.0031 179.994 -179.9966 0.0005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8412 LenP2D= 28065.</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= 208 RedAO= T EigKep= 2.16D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 6 out of a maximum of 192</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="90">0.00218 0.00746 0.01143 0.01413 0.01500 0.01508 0.01595 0.01630 0.01655 0.01760 0.01773 0.01797 0.01824 0.01909 0.02043 0.02067 0.02082 0.02084 0.02132 0.02142 0.02151 0.02162 0.02444 0.03812 0.04437 0.05581 0.06077 0.07073 0.07167 0.09122 0.09443 0.11844 0.13126 0.15140 0.15981 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16051 0.16136 0.20101 0.21709 0.22030 0.22674 0.23635 0.23942 0.24292 0.24581 0.24734 0.24972 0.25043 0.25288 0.27642 0.29727 0.31780 0.32044 0.32182 0.32356 0.32786 0.33536 0.33622 0.33674 0.33731 0.34295 0.34426 0.34788 0.34827 0.35010 0.35056 0.35171 0.35592 0.35856 0.37852 0.40290 0.41740 0.42152 0.42355 0.42652 0.43149 0.44259 0.45553 0.45954 0.46375 0.46496 0.47956 0.49800 0.63506</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.96136424D-07.</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">0.00120353 0.00000145 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000606 0.00000592 0.00000592</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.65536 2.65938 1.92134 2.82205 2.48058 2.72038 2.68300 2.67416 2.71754 2.88046 2.75741 2.66149 2.87241 2.67171 2.79349 2.92613 2.08837 2.10086 2.71663 2.67250 2.07188 2.66459 2.10063 2.08677 2.08619 2.08787 2.09161 2.08230 2.66716 2.07042 2.66906 2.07011 2.68964 2.06970 2.07058 1.91549 2.18803 2.17964 2.01898 1.88534 2.24969 2.14813 2.11358 2.14062 2.02730 1.86989 2.07841 2.33488 2.03513 2.12054 2.12750 2.11367 2.06886 2.10065 1.94820 1.94902 1.89559 1.90914 1.89904 1.86011 1.86506 2.33626 2.08186 2.07719 2.11433 2.09162 1.88899 2.26241 2.13178 2.00709 1.86667 1.87768 1.91707 1.92418 1.86506 1.96145 1.94500 1.94714 1.86511 1.87073 1.86928 2.20352 2.03278 2.04641 2.07699 2.10609 2.10011 2.05033 2.12410 2.10876 2.10902 2.09097 2.08320 2.11639 2.08312 2.08368 0.00175 -3.13070 -3.13193 0.01879 -0.00048 -3.14149 3.13325 -0.00776 0.56424 -1.56943 2.71538 -0.00999 3.09722 -0.00230 -3.13997 3.13081 -0.00687 -3.13181 0.01592 0.02015 -3.11530 -0.01410 3.12132 -3.09097 0.04445 -0.00492 3.13916 3.07597 -0.06314 -2.63382 -0.49055 1.55568 0.56951 2.71278 -1.52418 0.00199 -3.14113 3.13884 -0.00429 -0.01289 3.13869 3.13389 0.00229 0.15134 2.24431 -1.95036 -2.98378 -0.89081 1.19770 0.01874 -3.13271 -3.12539 0.00635 -0.25931 2.91691 2.88476 -0.22221 -0.83643 1.26984 -2.96260 -3.00231 -0.89604 1.15471 1.25523 -2.92169 -0.87094 -0.00095 3.14011 -3.14128 -0.00022 -3.14004 0.00091 -0.00013 3.14083 3.14136 -0.00091 0.00043 3.14134 0.00025 -3.14155 -3.14070 0.00068 -0.00029 3.14120 -3.14122 0.00027 -0.00004 -3.14153 -3.14142 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">-0.00008 -0.00010 0.00006 -0.00012 0.00001 -0.00006 0.00004 0.00002 0.00003 0.00005 0.00002 0.00012 0.00003 -0.00006 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00006 0.00002 0.00002 -0.00004 0.00000 0.00006 0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 0.00004 0.00005 0.00001 0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00009 0.00006 0.00007 -0.00007 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00005 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00000 0.00004 0.00002 0.00008 -0.00005 0.00006 -0.00007 0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">0.00002 0.00005 -0.00004 0.00037 0.00022 0.00012 -0.00002 -0.00004 0.00009 0.00009 -0.00002 -0.00010 0.00005 0.00009 -0.00021 -0.00019 0.00000 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00006 0.00002 -0.00007 -0.00006 -0.00006 0.00000 -0.00003 -0.00003 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00005 0.00005 0.00000 -0.00032 0.00003 -0.00003 0.00000 0.00001 0.00021 -0.00020 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00007 0.00017 -0.00010 -0.00007 0.00027 -0.00021 0.00002 -0.00018 0.00018 0.00000 -0.00001 0.00001 0.00006 0.00005 -0.00010 0.00004 0.00001 -0.00005 -0.00023 0.00013 0.00003 -0.00032 0.00024 0.00020 0.00006 -0.00010 -0.00006 0.00001 0.00002 0.00008 0.00003 -0.00010 0.00014 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00017 -0.00009 0.00012 -0.00024 0.00002 -0.00018 0.00008 0.00150 0.00196 0.00166 -0.00116 0.00172 0.00029 0.00011 0.00010 -0.00008 -0.00015 -0.00023 0.00008 0.00001 0.00013 0.00021 -0.00016 -0.00008 -0.00035 -0.00027 -0.00006 0.00003 0.00069 0.00086 0.00110 0.00041 0.00058 0.00082 -0.00043 -0.00021 -0.00021 0.00000 -0.00014 0.00021 -0.00037 -0.00003 -0.00035 -0.00036 -0.00037 -0.00043 -0.00044 -0.00046 0.00035 0.00001 0.00026 -0.00008 0.00041 -0.00248 0.00050 -0.00240 -0.00118 -0.00142 -0.00123 -0.00149 -0.00173 -0.00154 -0.00162 -0.00186 -0.00167 0.00041 0.00017 0.00023 0.00000 -0.00025 -0.00011 -0.00001 0.00012 -0.00028 -0.00018 0.00001 0.00011 0.00003 0.00007 -0.00011 -0.00007 0.00000 0.00001 -0.00009 -0.00009 -0.00002 -0.00003 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00011 -0.00017 0.00009 -0.00049 -0.00024 -0.00029 0.00013 0.00004 0.00002 -0.00003 0.00009 0.00027 0.00000 -0.00023 0.00032 0.00002 -0.00008 0.00001 -0.00015 0.00008 0.00005 0.00006 -0.00014 -0.00004 0.00017 0.00005 0.00014 0.00000 0.00005 0.00005 -0.00002 0.00009 0.00009 0.00002 0.00005 0.00023 -0.00015 -0.00008 0.00017 -0.00015 0.00003 0.00012 -0.00006 0.00005 -0.00002 0.00007 0.00000 -0.00007 -0.00011 -0.00012 0.00023 0.00018 -0.00033 0.00015 -0.00032 -0.00006 0.00052 0.00021 -0.00034 0.00000 -0.00001 0.00006 -0.00005 -0.00013 -0.00006 0.00019 -0.00014 0.00003 0.00011 -0.00026 -0.00049 0.00043 0.00068 -0.00030 -0.00006 -0.00028 0.00020 0.00012 -0.00006 0.00007 -0.00004 0.00007 0.00011 -0.00016 -0.00003 0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00004 0.00000 -0.00005 -0.00005 0.00000 0.00005 0.00005 0.00024 0.00007 0.00026 -0.00005 -0.00014 -0.00008 -0.00016 0.00038 0.00003 0.00014 -0.00036 0.00073 -0.00003 -0.00010 -0.00020 -0.00028 0.00005 0.00038 0.00027 0.00059 -0.00003 -0.00035 0.00064 0.00032 -0.00021 -0.00115 -0.00083 -0.00178 0.00110 0.00110 0.00138 0.00174 0.00174 0.00202 0.00000 0.00001 0.00009 0.00010 0.00003 0.00020 -0.00006 0.00010 0.00342 0.00329 0.00345 0.00377 0.00363 0.00379 0.00020 0.00003 0.00116 0.00100 0.00110 0.00000 0.00016 -0.00094 -0.00102 -0.00132 -0.00116 -0.00088 -0.00118 -0.00102 -0.00080 -0.00110 -0.00094 0.00003 0.00011 0.00002 0.00010 -0.00008 -0.00005 -0.00006 -0.00004 0.00001 0.00003 -0.00008 -0.00007 0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00005 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00010 -0.00012 0.00005 -0.00012 -0.00001 -0.00017 0.00011 0.00000 0.00011 0.00005 0.00007 0.00018 0.00005 -0.00014 0.00011 -0.00017 -0.00008 -0.00002 -0.00010 0.00007 0.00002 0.00004 -0.00008 -0.00002 0.00010 -0.00001 0.00008 0.00001 0.00002 0.00002 -0.00001 0.00005 0.00004 0.00002 0.00003 0.00018 -0.00010 -0.00008 -0.00018 -0.00012 -0.00001 0.00012 -0.00004 0.00027 -0.00025 0.00005 -0.00003 -0.00002 -0.00009 -0.00012 0.00020 0.00011 -0.00017 0.00006 -0.00043 0.00023 0.00031 0.00024 -0.00052 0.00017 -0.00001 0.00005 -0.00004 -0.00008 -0.00001 0.00008 -0.00010 0.00004 0.00006 -0.00052 -0.00035 0.00046 0.00036 -0.00005 0.00013 -0.00022 0.00010 0.00006 -0.00005 0.00009 0.00003 0.00010 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00003 0.00000 -0.00003 -0.00005 0.00000 0.00005 0.00001 0.00041 -0.00002 0.00038 -0.00029 -0.00011 -0.00026 -0.00009 0.00186 0.00199 0.00179 -0.00152 0.00245 0.00026 0.00001 -0.00011 -0.00036 -0.00010 0.00015 0.00035 0.00060 0.00010 -0.00015 0.00048 0.00023 -0.00056 -0.00142 -0.00089 -0.00175 0.00179 0.00196 0.00249 0.00214 0.00231 0.00285 -0.00043 -0.00020 -0.00012 0.00010 -0.00010 0.00041 -0.00044 0.00007 0.00307 0.00293 0.00308 0.00334 0.00319 0.00334 0.00055 0.00004 0.00142 0.00092 0.00152 -0.00248 0.00066 -0.00333 -0.00220 -0.00274 -0.00239 -0.00237 -0.00291 -0.00256 -0.00242 -0.00296 -0.00261 0.00044 0.00028 0.00025 0.00010 -0.00033 -0.00016 -0.00008 0.00008 -0.00027 -0.00015 -0.00007 0.00004 0.00004 0.00008 -0.00012 -0.00008 0.00004 0.00006 -0.00007 -0.00005 -0.00003 -0.00005 -0.00006 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.65527 2.65926 1.92140 2.82193 2.48058 2.72021 2.68311 2.67416 2.71765 2.88051 2.75748 2.66167 2.87246 2.67157 2.79360 2.92596 2.08829 2.10084 2.71652 2.67257 2.07190 2.66463 2.10055 2.08675 2.08630 2.08786 2.09169 2.08231 2.66718 2.07044 2.66904 2.07016 2.68968 2.06972 2.07061 1.91567 2.18792 2.17956 2.01880 1.88522 2.24968 2.14825 2.11354 2.14089 2.02705 1.86994 2.07838 2.33486 2.03504 2.12042 2.12771 2.11378 2.06869 2.10071 1.94777 1.94925 1.89590 1.90938 1.89852 1.86028 1.86505 2.33631 2.08182 2.07712 2.11432 2.09170 1.88889 2.26245 2.13184 2.00657 1.86632 1.87815 1.91744 1.92413 1.86519 1.96123 1.94510 1.94720 1.86506 1.87082 1.86932 2.20361 2.03280 2.04640 2.07698 2.10612 2.10008 2.05033 2.12415 2.10870 2.10905 2.09097 2.08317 2.11634 2.08312 2.08373 0.00176 -3.13030 -3.13195 0.01917 -0.00077 3.14158 3.13299 -0.00784 0.56610 -1.56744 2.71717 -0.01151 3.09967 -0.00204 -3.13996 3.13070 -0.00722 -3.13191 0.01607 0.02050 -3.11470 -0.01400 3.12118 -3.09049 0.04468 -0.00548 3.13774 3.07508 -0.06489 -2.63203 -0.48859 1.55817 0.57165 2.71509 -1.52133 0.00156 -3.14133 3.13871 -0.00418 -0.01300 3.13910 3.13345 0.00236 0.15442 2.24724 -1.94728 -2.98044 -0.88762 1.20104 0.01929 -3.13267 -3.12396 0.00727 -0.25779 2.91443 2.88542 -0.22555 -0.83863 1.26710 -2.96499 -3.00468 -0.89895 1.15215 1.25281 -2.92464 -0.87355 -0.00051 3.14039 -3.14103 -0.00012 -3.14037 0.00075 -0.00020 3.14091 3.14109 -0.00106 0.00035 3.14138 0.00030 -3.14147 -3.14082 0.00060 -0.00026 3.14126 -3.14129 0.00022 -0.00006 -3.14158 -3.14148 0.00019</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">0.000115 0.000030 0.006304 0.001204</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.230222e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 11 22 12 14 5 6 6 7 8 9 10 13 10 14 12 19 20 11 15 21 16 23 24 25 26 27 28 17 29 18 30 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4052 1.4073 1.0167 1.4934 1.3127 1.4396 1.4198 1.4151 1.4381 1.5243 1.4592 1.4084 1.52 1.4138 1.4783 1.5484 1.1051 1.1117 1.4376 1.4142 1.0964 1.41 1.1116 1.1043 1.104 1.1049 1.1068 1.1019 1.4114 1.0956 1.4124 1.0955 1.4233 1.0952 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">3 3 11 12 1 1 5 6 6 7 3 3 9 3 3 4 4 4 10 4 4 4 12 12 19 5 5 11 5 5 7 1 1 9 2 2 2 8 8 23 6 6 6 25 25 26 2 2 7 9 9 17 11 11 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">11 22 22 14 5 6 6 7 8 8 9 10 10 4 13 13 10 14 14 12 19 20 19 20 20 11 15 15 7 21 21 9 16 16 8 23 24 23 24 24 25 26 27 26 27 27 7 28 28 17 29 29 18 30 30 18 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">109.7497 125.3647 124.8839 115.679 108.0218 128.8975 123.0786 121.0994 122.6484 116.1558 107.137 119.0839 133.7786 116.6042 121.4978 121.897 121.1046 118.5367 120.3586 111.6236 111.6704 108.6093 109.3854 108.8068 106.5762 106.8601 133.8579 119.2819 119.0144 121.1421 119.841 108.2312 129.6266 122.1421 114.9976 106.9525 107.5833 109.8401 110.2475 106.86 112.3828 111.4401 111.5627 106.8628 107.185 107.1019 126.2521 116.4698 117.2506 119.0026 120.6702 120.3272 117.4753 121.7017 120.823 120.838 119.8037 119.3584 121.2601 119.3538 119.3862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 11 22 22 3 3 22 22 14 14 14 12 12 1 1 6 6 1 1 5 5 7 7 8 8 6 6 8 8 6 6 6 7 7 7 3 3 10 10 3 3 9 9 3 3 3 4 4 4 4 4 14 14 4 4 10 10 4 4 4 19 19 19 20 20 20 5 5 15 15 5 5 11 11 1 1 9 9 9 9 29 29 11 11 30 30 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">3 3 3 3 11 11 11 11 12 12 12 14 14 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">5 6 5 6 9 16 9 16 8 23 24 7 28 9 10 9 10 4 13 4 13 3 13 3 13 10 14 10 14 12 19 20 12 19 20 11 15 11 15 7 21 7 21 25 26 27 25 26 27 5 21 5 21 2 28 2 28 2 23 24 2 23 24 2 23 24 1 16 1 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">0.1003 -179.3761 -179.4466 1.0769 -0.0278 180.0058 179.5219 -0.4446 32.3284 -89.9215 155.58 -0.5723 177.4576 -0.1318 -179.9072 179.382 -0.3934 -179.4396 0.9124 1.1545 -178.4935 -0.8078 178.8387 -177.0997 2.5468 -0.282 179.8606 176.2399 -3.6175 -150.9066 -28.1062 89.1338 32.6306 155.431 -87.3291 0.114 -179.9736 179.8421 -0.2455 -0.7386 179.8338 179.5587 0.1311 8.6714 128.5897 -111.7474 -170.9579 -51.0397 68.6232 1.0738 -179.4911 -179.0714 0.3637 -14.8571 167.1265 165.2844 -12.7319 -47.924 72.7564 -169.7443 -172.0197 -51.3394 66.1599 71.9193 -167.4003 -49.901 -0.0545 179.915 -179.9821 -0.0126 -179.9111 0.0523 -0.0072 179.9562 179.9868 -0.0521 0.0244 179.9855 0.0145 -179.9975 -179.9491 0.0389 -0.0169 179.9772 -179.9784 0.0157 -0.0023 -179.9964 -179.9903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.451314"
                                 y3="-1.665606"
                                 z3="-0.007208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.196363"
                                 y3="1.537392"
                                 z3="-0.122903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.2324"
                                 y3="-0.950909"
                                 z3="0.025518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.118599"
                                 y3="-0.48918"
                                 z3="0.063391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.526487"
                                 y3="0.456521"
                                 z3="0.039215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.089167"
                                 y3="-1.441161"
                                 z3="0.046311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.828789"
                                 y3="0.902794"
                                 z3="0.08337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.560691"
                                 y3="-0.918645"
                                 z3="0.112524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.971683"
                                 y3="0.594213"
                                 z3="0.014365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.517154"
                                 y3="1.378899"
                                 z3="0.072033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.517293"
                                 y3="-0.735936"
                                 z3="-0.014928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.543779"
                                 y3="0.140907"
                                 z3="-0.4231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.364896"
                                 y3="-2.908956"
                                 z3="0.050236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.964479"
                                 y3="1.851397"
                                 z3="0.099164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.836498"
                                 y3="1.689668"
                                 z3="0.013426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.897971"
                                 y3="-0.968836"
                                 z3="-0.044744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.211581"
                                 y3="1.457106"
                                 z3="-0.016057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.730794"
                                 y3="0.148263"
                                 z3="-0.044663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.713176"
                                 y3="-1.860451"
                                 z3="-0.451389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.810569"
                                 y3="-1.15579"
                                 z3="1.170491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.304993"
                                 y3="2.44647"
                                 z3="0.085558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.543182"
                                 y3="-2.661928"
                                 z3="-0.028576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.648531"
                                 y3="0.046675"
                                 z3="-1.529778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.558199"
                                 y3="-0.037328"
                                 z3="0.002542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.461644"
                                 y3="-3.51914"
                                 z3="0.161395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.032353"
                                 y3="-3.187394"
                                 z3="0.87964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.85036"
                                 y3="-3.22191"
                                 z3="-0.88668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.727288"
                                 y3="2.904233"
                                 z3="0.312435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.439889"
                                 y3="2.702437"
                                 z3="0.035205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.302186"
                                 y3="-1.974641"
                                 z3="-0.066868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.900287"
                                 y3="2.299514"
                                 z3="-0.01721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.811663"
                                 y3="0.00892"
                                 z3="-0.067316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.18459999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2/c1-10-12-6-7-17-9-11(12)8-14-13-4-2-3-5-15(13)18-16(10)14/h2-5,8-9,18H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,15,16,8,12,10,14,6,7,4,9,5,11,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3;s3s4;s4;s4;s5;s5s7;s1s9;s2s8;s6;s2s7;s9;s11;s15;s16s17;s8;s8;s10;s1;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.493754 0.000000 1.413370 5.082087 0.000000 3.759420 2.908402 2.396210 0.000000 2.315358 4.847667 1.437892 2.809166 0.000000 2.550938 4.307561 1.409723 1.402245 2.492305 0.000000 4.167008 2.459811 2.772735 1.421964 2.397589 2.458158 0.000000 5.068775 2.547866 3.794226 1.505484 4.312943 2.527022 2.513558 0.000000 2.319058 6.241252 2.326506 4.231613 1.451953 3.675945 3.813603 5.736335 0.000000 3.626314 3.687777 2.447856 2.460573 1.393214 2.877603 1.395418 3.813590 2.610243 0.000000 1.414446 7.088925 2.295340 4.643115 2.321248 3.675275 4.645807 6.082065 1.438000 3.699724 0.000000 6.275157 1.470029 4.919879 2.552485 5.101073 3.828528 2.864988 1.541430 6.545847 4.241638 7.127005 0.000000 3.079003 5.274201 2.527037 2.534474 3.860555 1.493474 3.840017 2.964242 4.838000 4.370909 4.449455 4.430689 0.000000 5.646225 1.290524 4.251868 2.488994 3.759803 3.789529 1.479827 2.833510 5.094448 2.492667 6.062766 2.385943 5.022153 0.000000 3.630017 7.035830 3.708655 5.413212 2.618677 5.021356 4.731698 6.909207 1.395682 3.368530 2.446682 7.553655 6.228997 5.803864 0.000000 2.544215 8.473814 3.666288 6.036628 3.661365 5.010282 6.026209 7.460489 2.481371 5.001882 1.400501 8.522783 5.609889 7.420758 2.863172 0.000000 4.167791 8.409006 4.651252 6.623105 3.818919 6.041670 6.066566 8.128280 2.400553 4.730202 2.771290 8.863092 7.082654 7.187808 1.394922 2.446297 0.000000 3.747868 9.034928 4.631269 6.879840 4.216427 6.033779 6.604077 8.361323 2.795541 5.391571 2.383753 9.282294 6.820046 7.882803 2.442880 1.393379 1.408357 0.000000 5.187217 3.447711 4.077043 2.165192 4.856315 2.703504 3.387094 1.108264 6.209664 4.580602 6.346162 2.167057 2.620193 3.826418 7.464424 7.673975 8.602178 8.689130 0.000000 5.416115 3.012463 4.206963 2.129038 4.763338 2.958251 3.057295 1.112641 6.150900 4.298586 6.451615 2.181411 3.210900 3.302542 7.322495 7.805981 8.519977 8.725367 1.771024 0.000000 4.472403 4.001580 3.440142 3.450753 2.157175 3.966125 2.169077 4.682339 2.935844 1.088533 4.254774 4.851975 5.459417 2.725282 3.232169 5.417213 4.624782 5.536954 5.518477 5.142219 0.000000 1.000777 7.112353 2.156076 4.258865 3.280699 2.902609 4.908153 5.395226 3.284496 4.536892 2.158361 6.712870 2.919615 6.380081 4.539914 2.900319 4.907846 4.249506 5.333895 5.689364 5.433646 0.000000 6.515998 2.099045 5.218966 3.037414 5.423147 4.167347 3.359484 2.193717 6.819927 4.626975 7.365887 1.115611 4.691957 2.957449 7.817069 8.733801 9.098475 9.496716 2.382214 3.072386 5.218683 6.922965 0.000000 7.196156 2.085684 5.862269 3.469686 6.104804 4.684539 3.846929 2.186059 7.556329 5.236665 8.105673 1.114445 5.082550 3.209985 8.570506 9.502057 9.883435 10.290775 2.633238 2.381023 5.811395 7.570938 1.783972 0.000000 2.668974 6.292652 2.663826 3.454817 4.098440 2.173713 4.629112 4.045869 4.781461 4.899169 4.080610 5.513747 1.095694 5.925430 6.166954 5.054976 6.828876 6.360324 3.701245 4.221255 5.968148 2.188659 5.753705 6.174392 0.000000 3.903623 5.292602 3.295527 2.820294 4.531235 2.152526 4.171945 2.841040 5.575084 4.878431 5.244919 4.368293 1.100426 5.183379 6.945630 6.398846 7.833286 7.597440 2.521425 2.715522 5.945987 3.726315 4.807170 4.808722 1.758709 0.000000 3.754544 5.360787 3.213633 2.905581 4.476331 2.149640 4.237292 3.037873 5.475645 4.885081 5.100628 4.333353 1.100648 5.286927 6.848389 6.231253 7.707030 7.441683 2.348006 3.513292 5.955161 3.544862 4.350515 4.967932 1.765032 1.776007 0.000000 6.200509 2.053279 4.868695 3.456556 4.080808 4.651528 2.205794 3.917770 5.244556 2.696132 6.392466 3.387716 5.976456 1.100094 5.702656 7.682597 7.095772 7.959012 4.925202 4.288770 2.475587 7.023913 3.905197 4.094249 6.812905 6.157319 6.303690 0.000000 4.478714 6.739597 4.268494 5.564802 2.950468 5.442772 4.632780 7.008935 2.159690 3.239940 3.439610 7.452724 6.779701 5.471339 1.087876 3.951030 2.166188 3.431972 7.675736 7.432565 2.757251 5.439169 7.729679 8.454395 6.866064 7.443395 7.372516 5.178542 0.000000 2.868193 9.195806 4.197585 6.591665 4.491960 5.418865 6.774294 7.935499 3.469417 5.872952 2.173231 9.102392 5.744778 8.214046 3.947385 1.084215 3.433319 2.165853 8.025392 8.247325 6.387140 2.843577 9.291994 10.049139 5.013148 6.518668 6.331003 8.565091 5.035239 0.000000 5.255254 9.129132 5.688255 7.553017 4.746571 7.061887 6.873238 9.053261 3.389066 5.495831 3.859096 9.696118 8.147713 7.878382 2.152226 3.418700 1.088103 2.158092 9.575258 9.446098 5.208368 5.990508 9.926886 10.716396 7.914476 8.886619 8.764322 7.658606 2.493723 4.316085 0.000000 4.671220 10.124223 5.661984 7.946964 5.305165 7.052454 7.694038 9.419859 3.885188 6.476896 3.377933 10.362393 7.747956 8.969008 3.418046 2.149124 2.158734 1.090049 9.714145 9.771185 6.586236 5.035361 10.562002 11.370171 7.200965 8.523012 8.355610 9.024452 4.316759 2.492596 2.465753 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0859590 0.2536312 0.2070428</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-9.91788 -9.91704 -9.91231 -9.90797 -9.90739 -9.90665 -9.90424 -9.90389 -9.90347 -9.90325 -9.90299 -9.90121 -9.89759 -0.90071 -0.84435 -0.78416 -0.77566 -0.73298 -0.70368 -0.69476 -0.67306 -0.65984 -0.63342 -0.59881 -0.57063 -0.56418 -0.54286 -0.51864 -0.49200 -0.48946 -0.45584 -0.44921 -0.42839 -0.41720 -0.41078 -0.39796 -0.39492 -0.39371 -0.38760 -0.37578 -0.37369 -0.36618 -0.35274 -0.33817 -0.33561 -0.32829 -0.32065 -0.31501 -0.30411 -0.30234 -0.29295 -0.26763 -0.24089 -0.22403 -0.19160 -0.18295 -0.17881</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.05947 -0.05735 -0.02190 -0.00163 0.03102 0.04145 0.08326 0.09582 0.09943 0.10316 0.10928 0.11573 0.12073 0.12647 0.13386 0.13741 0.13875 0.13999 0.14845 0.16179 0.17016 0.17355 0.17949 0.19389 0.19860 0.20748 0.21512 0.21846 0.22312 0.23026 0.23143 0.23424 0.25713 0.26043 0.26549 0.27097 0.27149 0.28118 0.28882 0.29877 0.30224 0.30465 0.31286 0.32025 0.32535 0.33349 0.33965 0.35156 0.35603 0.36099 0.36936 0.37105 0.37755 0.38037 0.39021 0.39896 0.40478 0.40539 0.41240 0.41534 0.42090 0.42687 0.43457 0.45322 0.45756 0.45909 0.47049 0.48283 0.48815 0.49986 0.50249 0.51262 0.52307 0.54461 0.55110 0.58541 0.59300 0.60761 0.61525 0.61972 0.62579 0.63334 0.64507 0.65876 0.66647 0.69148 0.70068 0.71429 0.74298 0.77183 0.80738 0.81415 0.84074 0.85483 0.86804 0.88453 0.89310 0.90164 0.92913 0.94404 0.95340 0.96838 0.97987 0.99031 1.01262 1.04608 1.05913 1.07881 1.08812 1.10400 1.11063 1.14303 1.14541 1.14788 1.17629 1.19670 1.19708 1.22054 1.23300 1.24288 1.27042 1.30957 1.34452 1.39925 1.41229 1.47337 1.50056 1.51729 22.28359 22.45397 22.54686 22.56458 22.58124 22.59437 22.60509 22.63331 22.63930 22.67172 22.68455 22.70272 22.75167 22.77931 22.81455 22.85959 31.52123 31.54389</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="208">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">1.15908 0.83117 0.81889 0.74398 0.96083 0.99315 1.17683 0.15490 0.16614 0.47520 1.15977 0.83034 0.88818 0.72604 1.07078 1.00893 0.83319 0.11916 0.09289 0.23563 1.17434 0.81376 0.75733 0.36315 0.87468 0.89680 0.81587 -0.01025 0.11961 0.21333 1.17432 0.81378 0.74933 0.43119 0.90864 0.92064 0.77546 -0.07549 -0.14596 0.19521 1.17424 0.81374 0.74747 0.43750 0.92260 0.90809 0.81868 -0.11339 -0.15024 0.22283 1.17426 0.81385 0.74548 0.38573 0.91391 0.90601 0.80887 -0.13410 -0.09973 0.22317 1.17426 0.81382 0.74644 0.45322 0.92242 0.91398 0.80315 -0.12136 -0.25986 0.22539 1.17420 0.81418 0.71865 0.65629 0.87520 0.90552 0.91729 0.08396 0.16733 0.22890 1.17426 0.81378 0.74935 0.42243 0.91426 0.91556 0.81376 -0.11473 -0.10069 0.22686 1.17429 0.81389 0.74505 0.59583 0.92978 0.94822 0.76791 0.24298 0.21889 0.24452 1.17435 0.81385 0.76109 0.32136 0.90488 0.86643 0.81557 -0.09361 0.01356 0.20590 1.17431 0.81423 0.73047 0.65594 0.91509 0.79933 0.92808 0.17855 0.09939 0.21502 1.17414 0.81427 0.72248 0.71806 0.93342 0.88844 0.93140 0.25587 0.16142 0.23700 1.17441 0.81396 0.76508 0.54761 0.89185 0.94760 0.75164 0.18888 0.20165 0.21337 1.17433 0.81401 0.75011 0.54151 0.92831 0.94274 0.76629 0.07182 0.16984 0.23870 1.17428 0.81411 0.74529 0.52497 0.91093 0.94367 0.80041 0.05563 0.16079 0.25782 1.17436 0.81413 0.75159 0.51527 0.92403 0.92680 0.77703 0.04515 0.07546 0.25336 1.17438 0.81414 0.75531 0.52014 0.94109 0.91459 0.76328 0.13072 -0.04496 0.24575 0.51268 0.26776 0.50970 0.25343 0.51822 0.23475 0.50085 0.20251 0.50789 0.26911 0.51117 0.26247 0.51847 0.27099 0.51044 0.24396 0.50981 0.24426 0.51840 0.24382 0.51940 0.24097 0.51996 0.24024 0.51933 0.25357 0.51865 0.25469</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1272 -4.1503 -0.0191</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6637</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.3982 -91.5330 -109.8257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.9193 -0.0563 0.9700</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.1459 11.7193 -6.5734 9.9193 -0.0563 0.9700</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">105.4860 -7.2447 0.5092 43.0292 -64.4385 -1.6807 -12.9190 -0.3951 2.6892 -1.8875</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5428.6138 -1251.6626 -147.8038 268.5000 -23.8765 -6.2711 12.8253 -13.5025 1.6194 -1170.7517 -985.2423 -267.2419 10.7389 -14.1902 -5.1031</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="1.448371"
                                 y3="-1.643288"
                                 z3="-0.032329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.25769"
                                 y3="1.555581"
                                 z3="-0.117543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.2306"
                                 y3="-0.943947"
                                 z3="0.016938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.140883"
                                 y3="-0.508872"
                                 z3="0.084451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5267"
                                 y3="0.46456"
                                 z3="0.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.092303"
                                 y3="-1.458452"
                                 z3="0.048399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.864683"
                                 y3="0.902251"
                                 z3="0.105924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.608509"
                                 y3="-0.9079"
                                 z3="0.185726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9793"
                                 y3="0.599237"
                                 z3="0.013697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.536503"
                                 y3="1.386728"
                                 z3="0.097673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.520491"
                                 y3="-0.731696"
                                 z3="-0.034833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.531504"
                                 y3="0.135613"
                                 z3="-0.490171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.362817"
                                 y3="-2.954199"
                                 z3="0.051412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.003381"
                                 y3="1.84428"
                                 z3="0.140252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.861256"
                                 y3="1.704743"
                                 z3="0.020635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.908578"
                                 y3="-0.976031"
                                 z3="-0.076306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.252483"
                                 y3="1.470515"
                                 z3="-0.020232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.768044"
                                 y3="0.144744"
                                 z3="-0.068139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.792506"
                                 y3="-1.902831"
                                 z3="-0.258732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.881773"
                                 y3="-0.985229"
                                 z3="1.260568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.349581"
                                 y3="2.466773"
                                 z3="0.122867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.545053"
                                 y3="-2.654769"
                                 z3="-0.06838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.433945"
                                 y3="0.065933"
                                 z3="-1.595292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.588104"
                                 y3="-0.075025"
                                 z3="-0.248009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.441123"
                                 y3="-3.547835"
                                 z3="0.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.045822"
                                 y3="-3.23943"
                                 z3="0.871684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.834048"
                                 y3="-3.284261"
                                 z3="-0.894144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.779928"
                                 y3="2.897596"
                                 z3="0.374336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.473484"
                                 y3="2.728816"
                                 z3="0.056538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.31317"
                                 y3="-1.993373"
                                 z3="-0.112937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.947405"
                                 y3="2.31704"
                                 z3="-0.015367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.852368"
                                 y3="-0.009671"
                                 z3="-0.099186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.18459999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2/c1-10-12-6-7-17-9-11(12)8-14-13-4-2-3-5-15(13)18-16(10)14/h2-5,8-9,18H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,15,16,8,12,10,14,6,7,4,9,5,11,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3;s3s4;s4;s4;s5;s5s7;s1s9;s2s8;s6;s2s7;s9;s11;s15;s16s17;s8;s8;s10;s1;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.542106 0.000000 1.405159 5.139112 0.000000 3.766070 2.963721 2.412007 0.000000 2.301836 4.909896 1.439564 2.839920 0.000000 2.548667 4.373969 1.419780 1.415105 2.513793 0.000000 4.180336 2.490635 2.794025 1.438060 2.431876 2.484512 0.000000 5.114722 2.565569 3.842986 1.524272 4.359296 2.579392 2.514746 0.000000 2.304978 6.311249 2.332248 4.267179 1.459161 3.697300 3.857010 5.790049 0.000000 3.624585 3.731229 2.454997 2.483447 1.408400 2.899377 1.413806 3.835400 2.637509 0.000000 1.407284 7.154175 2.300290 4.668221 2.326493 3.686106 4.681810 6.135498 1.437576 3.721624 0.000000 6.255638 1.493363 4.909199 2.541774 5.097041 3.828734 2.838133 1.548443 6.546708 4.227396 7.119704 0.000000 3.102946 5.361619 2.565400 2.566340 3.906179 1.520015 3.889351 3.041137 4.878327 4.419115 4.475158 4.458792 0.000000 5.657826 1.312669 4.271773 2.506859 3.791333 3.816896 1.478252 2.818287 5.137436 2.509313 6.097496 2.377422 5.071956 0.000000 3.634331 7.121850 3.733086 5.470426 2.643632 5.063319 4.794347 6.979328 1.414227 3.413478 2.460778 7.574694 6.288838 5.867516 0.000000 2.549468 8.549778 3.679300 6.069602 3.677916 5.025643 6.073853 7.521962 2.492326 5.037027 1.410038 8.523029 5.631791 7.468348 2.879727 0.000000 4.190341 8.511154 4.691114 6.693583 3.859745 6.095104 6.144799 8.215502 2.434674 4.791169 2.801739 8.897259 7.149463 7.267256 1.411398 2.471235 0.000000 3.770752 9.135468 4.667000 6.941453 4.254884 6.076798 6.678112 8.446250 2.826722 5.450526 2.412623 9.309123 6.870603 7.957819 2.465221 1.412403 1.423295 0.000000 5.252181 3.492412 4.144976 2.188322 4.934796 2.753706 3.423151 1.105118 6.296689 4.642173 6.424610 2.180581 2.665512 3.850032 7.573980 7.758797 8.726865 8.804084 0.000000 5.524043 2.914828 4.296502 2.154266 4.797355 3.078057 2.994067 1.111728 6.198177 4.262550 6.536920 2.177963 3.418193 3.167460 7.364905 7.904232 8.592860 8.823924 1.777143 0.000000 4.488799 4.020122 3.461335 3.473428 2.186966 3.995569 2.177968 4.691799 2.987188 1.096390 4.300277 4.826862 5.515314 2.725885 3.301609 5.479461 4.710839 5.623023 5.576090 5.068240 0.000000 1.016731 7.169470 2.159162 4.267828 3.283301 2.898355 4.930424 5.447507 3.283880 4.549082 2.156575 6.699902 2.925699 6.401033 4.554740 2.899047 4.934619 4.269068 5.393624 5.831287 5.464102 0.000000 6.321861 2.105673 5.037571 2.900012 5.239924 4.023934 3.192910 2.191282 6.633473 4.449796 7.171849 1.111605 4.611362 2.867254 7.649633 8.543460 8.939110 9.328183 2.464521 3.092858 5.039656 6.744042 0.000000 7.212347 2.108530 5.889188 3.490284 6.145545 4.713169 3.865774 2.191028 7.601889 5.270189 8.137934 1.104272 5.121752 3.242727 8.638949 9.540874 9.963821 10.360041 2.562257 2.452721 5.834416 7.587442 1.779642 0.000000 2.691290 6.379673 2.694140 3.483363 4.129718 2.192525 4.672841 4.123301 4.804652 4.936189 4.092484 5.545233 1.103966 5.970070 6.206532 5.059678 6.874177 6.390045 3.759156 4.423830 6.015586 2.191964 5.670759 6.223821 0.000000 3.946428 5.372436 3.343939 2.843364 4.584883 2.181486 4.215771 2.889388 5.627887 4.927319 5.287884 4.407287 1.104853 5.224559 7.017731 6.440228 7.915032 7.665811 2.472902 2.933150 5.999892 3.757650 4.765976 4.880055 1.774000 0.000000 3.769588 5.468201 3.251140 2.958814 4.528621 2.184526 4.304412 3.156252 5.517913 4.948279 5.120158 4.374357 1.106832 5.360900 6.911792 6.242960 7.772868 7.485184 2.479447 3.757860 6.025973 3.535035 4.298241 4.980926 1.779286 1.779047 0.000000 6.217999 2.055901 4.893717 3.477993 4.118501 4.682891 2.211588 3.899220 5.297430 2.718865 6.436895 3.382889 6.029593 1.101908 5.776761 7.742363 7.186588 8.046481 4.946735 4.132288 2.481014 7.051966 3.825379 4.136380 6.859368 6.200755 6.381151 0.000000 4.491553 6.834874 4.303637 5.637002 2.986129 5.499829 4.707279 7.087527 2.186587 3.295894 3.462037 7.489556 6.856668 5.548465 1.095620 3.975303 2.180379 3.458031 7.798345 7.458761 2.835977 5.464484 7.584990 8.540696 6.921474 7.530509 7.457596 5.265722 0.000000 2.887236 9.276569 4.217291 6.625519 4.517042 5.434271 6.826302 8.001278 3.490647 5.915130 2.193543 9.105116 5.759081 8.265809 3.975168 1.095455 3.465660 2.186427 8.107492 8.370182 6.456760 2.846383 9.107696 10.086304 5.010600 6.554305 6.329689 8.629661 5.070724 0.000000 5.284669 9.237102 5.734399 7.631486 4.793531 7.122954 6.958511 9.145728 3.429481 5.563408 3.896804 9.738263 8.222489 7.966349 2.174447 3.453576 1.095237 2.180327 9.708376 9.512485 5.300905 6.024757 9.776164 10.806158 7.966906 8.975881 8.839396 7.758905 2.508987 4.357916 0.000000 4.697698 10.230525 5.700056 8.010930 5.348679 7.095717 7.773451 9.507691 3.922266 6.542656 3.409819 10.392246 7.794346 9.050898 3.449684 2.170874 2.181013 1.095704 9.830214 9.876950 6.681785 5.054746 10.394820 11.441627 7.225317 8.588093 8.392610 9.121018 4.352059 2.510856 2.497912 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0685995 0.2498624 0.2042085</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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8405 LenP2D= 27974.</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= 208 RedAO= T EigKep= 2.34D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32.</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">-726.384814748016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.458135945381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073321197365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.571722608225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113586662844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.146607937801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.425114670424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.596029321348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.449421383546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.641158684563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045129363215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642248269513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001089584951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642320619968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072350455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642327192091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006572122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642329002990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001810899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642398499703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069496714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642398706360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642398643387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642398765371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642398767680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642398767802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642398767830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.642398767824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-726.642398768</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.235099910489e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.087046498300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.437403288357e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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">8.36905773e-01 -1.63284924e+00 -7.50880681e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">7 7 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004224148 0.026247500 0.000582776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023679171 0.010236952 -0.002674874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007173513 0.000813771 0.000205995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104969 -0.001082458 -0.003142601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009632718 -0.009135138 -0.000786045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009281720 0.001251261 -0.000177627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012790282 0.007807908 -0.000809719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007433899 -0.009118187 0.003720646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006808758 -0.014108877 -0.000059962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004994757 0.004829111 0.001408287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008506461 -0.004318035 0.000237438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006344062 -0.003189039 -0.000534069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200913 -0.009080819 0.000539863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018550682 -0.002896273 0.003466155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543676 0.007742771 0.000187169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006356266 -0.007473501 -0.000028737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008351595 0.008084603 -0.000041838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013066364 0.002138343 -0.000243035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154557 0.000623495 0.001574121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001026571 0.000367334 -0.000423541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001130915 0.005563344 0.000155400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001996126 -0.014218464 -0.000343333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000889864 0.001982396 0.002967812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413179 -0.000000818 -0.003763711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004836226 -0.002137862 0.000320372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003017395 -0.001732115 0.001415825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678788 -0.002761327 -0.002668660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232457 0.001862411 -0.000929505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000903827 0.005281138 0.000076029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003394273 -0.006818155 -0.000143710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003277324 0.003816333 -0.000009010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003969661 -0.000577603 -0.000077909</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026247500</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006418347</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">-726.647886080606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.647987415278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101334672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.647986336957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001078321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.647988003160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001666203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648015968682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027965522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648016111585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648016103483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648016225458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648016241976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648016242475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648016242540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648016242556</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">-726.648016243</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.229334216502e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.069804231002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.429099352499e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-14.047652 -13.982117 -9.949850 -9.948774 -9.926714 -9.923063 -9.917246 -9.915891 -9.912466 -9.912256 -9.911739 -9.909621 -9.908797 -9.908693 -9.908380 -9.908272 -9.903422 -9.902796 -0.904828 -0.837334 -0.778896 -0.770740 -0.728390 -0.700922 -0.691978 -0.670511 -0.658155 -0.630442 -0.597517 -0.566893 -0.564899 -0.540854 -0.518463 -0.490626 -0.490074 -0.454715 -0.449414 -0.427732 -0.414677 -0.406749 -0.396368 -0.394022 -0.391836 -0.384915 -0.375135 -0.371562 -0.366554 -0.352555 -0.339160 -0.334481 -0.328392 -0.318642 -0.314583 -0.305369 -0.301029 -0.291486 -0.266092 -0.241353 -0.223038 -0.193459 -0.186123 -0.183040 -0.064250 -0.061670 -0.025316 -0.005616 0.026293 0.036663 0.083999 0.092411 0.097089 0.100662 0.108293 0.115140 0.119325 0.124057 0.127722 0.132970 0.138471 0.140400 0.148470 0.157723 0.165527 0.169646 0.175480 0.188802 0.196462 0.200574 0.207668 0.210489 0.221695 0.226349 0.229061 0.234643 0.252032 0.258637 0.262250 0.265278 0.269704 0.277493 0.283219 0.298147 0.298295 0.304804 0.309349 0.317355 0.324514 0.330395 0.334225 0.347751 0.349520 0.356333 0.359936 0.366257 0.373153 0.376943 0.380561 0.395106 0.396528 0.401832 0.405369 0.407136 0.415971 0.422666 0.431541 0.443962 0.446986 0.452888 0.461421 0.476652 0.482987 0.494445 0.500350 0.507400 0.519983 0.537928 0.550723 0.572564 0.586637 0.600868 0.604428 0.608703 0.620406 0.621272 0.627637 0.648052 0.659444 0.683587 0.688947 0.697309 0.729076 0.773550 0.798890 0.810548 0.832875 0.849024 0.860447 0.884605 0.893142 0.898060 0.925930 0.937800 0.951740 0.961587 0.976460 0.981730 1.008708 1.043539 1.065625 1.088521 1.093494 1.098610 1.112970 1.135186 1.141744 1.144015 1.179222 1.190706 1.191655 1.216379 1.229320 1.240091 1.268656 1.307009 1.333993 1.370474 1.402547 1.461831 1.496201 1.512163 22.283293 22.453261 22.542656 22.562024 22.576148 22.590839 22.601079 22.628080 22.633881 22.662878 22.673694 22.691434 22.740256 22.762986 22.798977 22.841827 31.517791 31.537838</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">PT1644.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T21:21:57.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N C 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 H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.478525 0.014632 0.007937 0.274140 0.200865 0.219366 0.333497 -0.553952 0.186002 -0.659533 0.213428 -0.497913 -0.830316 -0.492066 -0.391400 -0.376862 -0.253621 -0.215246 0.220444 0.234835 0.242998 0.301768 0.217864 0.229107 0.205894 0.246700 0.245916 0.238736 0.235005 0.232690 0.223886 0.223720</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.38132953e-01 -1.64306833e+00 -1.87430537e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3845 -4.1763 -0.0476</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8093</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1126 -0.1053 1.1943</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7292 12.3820 -6.6528 10.1126 -0.1053 1.1943</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">117.1196 -7.8099 0.3194 43.3985 -66.0153 -2.9219 -12.3923 -0.2913 2.6348 -1.2155</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5532.7060 -1265.0318 -153.9789 284.5645 -12.7182 -2.6244 13.0044 -4.3857 -1.6102 -1183.1927 -1006.8645 -272.2948 10.3645 -12.2846 -7.0277</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">-726.6480162</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.819E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.388E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.2594967,9.2057105,-4.9462138,7.5184987,-0.0782989,0.8879584</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.938133 -1.6430683 -0.0187431</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="1.44837073"
                        y3="-1.64328771"
                        z3="-0.03232853">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009630 0.000219399 -0.000001503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022980 -0.000100555 -0.000013887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000065659 0.000039885 -0.000071509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000949 0.000028951 -0.000025671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000076163 -0.000159631 0.000020891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022286 -0.000039798 -0.000014264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000123116 0.000009938 0.000120239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027517 -0.000104566 0.000116247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012993 -0.000073005 -0.000040111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000140689 0.000069820 0.000051687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000073451 -0.000039824 0.000031294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000023431 0.000121128 0.000093683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000038362 -0.000009967 0.000018627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022246 0.000030075 -0.000332822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018635 0.000030356 -0.000018426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016184 0.000016831 0.000012120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000029411 0.000018477 0.000002292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000027452 -0.000037318 -0.000006722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005934 0.000013710 0.000003135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000027770 0.000034135 -0.000037430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002813 0.000021654 0.000003604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006360 -0.000060546 -0.000008461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013472 0.000090693 0.000031294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008792 -0.000073844 -0.000018482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000058738 -0.000000962 0.000043174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000033404 0.000001708 -0.000010779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004114 -0.000014409 -0.000041079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007875 -0.000013907 0.000102412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006539 0.000019603 0.000000446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000028342 -0.000030722 -0.000003593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008831 0.000007949 -0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013632 -0.000015256 -0.000005915</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.25769045"
                        y3="1.55558078"
                        z3="-0.11754308"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.23059952"
                        y3="-0.94394737"
                        z3="0.01693761"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.14088332"
                        y3="-0.50887223"
                        z3="0.08445106"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.52670003"
                        y3="0.46455981"
                        z3="0.04479984"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.09230278"
                        y3="-1.45845191"
                        z3="0.04839919"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86468275"
                        y3="0.90225125"
                        z3="0.10592395"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.60850914"
                        y3="-0.90789988"
                        z3="0.18572611"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.97929957"
                        y3="0.5992374"
                        z3="0.01369673"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.53650283"
                        y3="1.38672755"
                        z3="0.09767274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52049067"
                        y3="-0.73169551"
                        z3="-0.03483349"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.53150375"
                        y3="0.13561292"
                        z3="-0.49017063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3628168"
                        y3="-2.9541992"
                        z3="0.05141171"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00338053"
                        y3="1.84427977"
                        z3="0.1402522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.86125623"
                        y3="1.70474274"
                        z3="0.02063523"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90857822"
                        y3="-0.97603096"
                        z3="-0.07630646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.25248259"
                        y3="1.47051491"
                        z3="-0.02023216"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.76804372"
                        y3="0.14474364"
                        z3="-0.06813862"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.79250571"
                        y3="-1.90283063"
                        z3="-0.25873222"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.88177279"
                        y3="-0.9852291"
                        z3="1.26056844"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.34958146"
                        y3="2.46677258"
                        z3="0.1228669"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.54505316"
                        y3="-2.65476938"
                        z3="-0.06838032"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.43394519"
                        y3="0.06593255"
                        z3="-1.59529161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.58810427"
                        y3="-0.07502538"
                        z3="-0.24800855"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44112348"
                        y3="-3.54783506"
                        z3="0.18109965"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0458218"
                        y3="-3.23943025"
                        z3="0.87168437"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.83404812"
                        y3="-3.2842614"
                        z3="-0.89414431"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.77992845"
                        y3="2.89759608"
                        z3="0.37433563"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.47348428"
                        y3="2.72881646"
                        z3="0.05653761"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3131696"
                        y3="-1.99337341"
                        z3="-0.11293709"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.94740518"
                        y3="2.31703951"
                        z3="-0.01536701"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.85236812"
                        y3="-0.00967057"
                        z3="-0.0991859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.18459999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2/c1-10-12-6-7-17-9-11(12)8-14-13-4-2-3-5-15(13)18-16(10)14/h2-5,8-9,18H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,15,16,8,12,10,14,6,7,4,9,5,11,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3;s3s4;s4;s4;s5;s5s7;s1s9;s2s8;s6;s2s7;s9;s11;s15;s16s17;s8;s8;s10;s1;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257702</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14N2)]</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="1.44837"
                        y3="-1.64329"
                        z3="-0.03233"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.25769"
                        y3="1.55558"
                        z3="-0.11754"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.2306"
                        y3="-0.94395"
                        z3="0.01694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.14088"
                        y3="-0.50887"
                        z3="0.08445"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5267"
                        y3="0.46456"
                        z3="0.0448"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0923"
                        y3="-1.45845"
                        z3="0.0484"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86468"
                        y3="0.90225"
                        z3="0.10592"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.60851"
                        y3="-0.9079"
                        z3="0.18573"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9793"
                        y3="0.59924"
                        z3="0.0137"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5365"
                        y3="1.38673"
                        z3="0.09767"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52049"
                        y3="-0.7317"
                        z3="-0.03483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.5315"
                        y3="0.13561"
                        z3="-0.49017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.36282"
                        y3="-2.9542"
                        z3="0.05141"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00338"
                        y3="1.84428"
                        z3="0.14025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.86126"
                        y3="1.70474"
                        z3="0.02064"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90858"
                        y3="-0.97603"
                        z3="-0.07631"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.25248"
                        y3="1.47052"
                        z3="-0.02023"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.76804"
                        y3="0.14474"
                        z3="-0.06814"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.79251"
                        y3="-1.90283"
                        z3="-0.25873"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.88177"
                        y3="-0.98523"
                        z3="1.26057"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.34958"
                        y3="2.46677"
                        z3="0.12287"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.54505"
                        y3="-2.65477"
                        z3="-0.06838"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.43395"
                        y3="0.06593"
                        z3="-1.59529"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5881"
                        y3="-0.07503"
                        z3="-0.24801"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44112"
                        y3="-3.54784"
                        z3="0.1811"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.04582"
                        y3="-3.23943"
                        z3="0.87168"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.83405"
                        y3="-3.28426"
                        z3="-0.89414"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.77993"
                        y3="2.8976"
                        z3="0.37434"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.47348"
                        y3="2.72882"
                        z3="0.05654"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.31317"
                        y3="-1.99337"
                        z3="-0.11294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.94741"
                        y3="2.31704"
                        z3="-0.01537"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.85237"
                        y3="-0.00967"
                        z3="-0.09919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C16H14N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.18459999999993</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/C16H14N2/c1-10-12-6-7-17-9-11(12)8-14-13-4-2-3-5-15(13)18-16(10)14/h2-5,8-9,18H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,15,16,8,12,10,14,6,7,4,9,5,11,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3;s3s4;s4;s4;s5;s5s7;s1s9;s2s8;s6;s2s7;s9;s11;s15;s16s17;s8;s8;s10;s1;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/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-24987.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=000257702-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257702</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">14 14 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">2 2 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000331 0.000064 0.180021 0.030659</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.202818e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1191.1234125387</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="1.448371"
                                 y3="-1.643288"
                                 z3="-0.032329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.25769"
                                 y3="1.555581"
                                 z3="-0.117543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.2306"
                                 y3="-0.943947"
                                 z3="0.016938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.140883"
                                 y3="-0.508872"
                                 z3="0.084451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5267"
                                 y3="0.46456"
                                 z3="0.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.092303"
                                 y3="-1.458452"
                                 z3="0.048399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.864683"
                                 y3="0.902251"
                                 z3="0.105924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.608509"
                                 y3="-0.9079"
                                 z3="0.185726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9793"
                                 y3="0.599237"
                                 z3="0.013697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.536503"
                                 y3="1.386728"
                                 z3="0.097673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.520491"
                                 y3="-0.731696"
                                 z3="-0.034833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.531504"
                                 y3="0.135613"
                                 z3="-0.490171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.362817"
                                 y3="-2.954199"
                                 z3="0.051412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.003381"
                                 y3="1.84428"
                                 z3="0.140252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.861256"
                                 y3="1.704743"
                                 z3="0.020635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.908578"
                                 y3="-0.976031"
                                 z3="-0.076306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.252483"
                                 y3="1.470515"
                                 z3="-0.020232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.768044"
                                 y3="0.144744"
                                 z3="-0.068139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.792506"
                                 y3="-1.902831"
                                 z3="-0.258732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.881773"
                                 y3="-0.985229"
                                 z3="1.260568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.349581"
                                 y3="2.466773"
                                 z3="0.122867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.545053"
                                 y3="-2.654769"
                                 z3="-0.06838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.433945"
                                 y3="0.065933"
                                 z3="-1.595292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.588104"
                                 y3="-0.075025"
                                 z3="-0.248009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.441123"
                                 y3="-3.547835"
                                 z3="0.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.045822"
                                 y3="-3.23943"
                                 z3="0.871684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.834048"
                                 y3="-3.284261"
                                 z3="-0.894144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.779928"
                                 y3="2.897596"
                                 z3="0.374336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.473484"
                                 y3="2.728816"
                                 z3="0.056538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.31317"
                                 y3="-1.993373"
                                 z3="-0.112937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.947405"
                                 y3="2.31704"
                                 z3="-0.015367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.852368"
                                 y3="-0.009671"
                                 z3="-0.099186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.18459999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2/c1-10-12-6-7-17-9-11(12)8-14-13-4-2-3-5-15(13)18-16(10)14/h2-5,8-9,18H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,15,16,8,12,10,14,6,7,4,9,5,11,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3;s3s4;s4;s4;s5;s5s7;s1s9;s2s8;s6;s2s7;s9;s11;s15;s16s17;s8;s8;s10;s1;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.542106 0.000000 1.405159 5.139112 0.000000 3.766070 2.963721 2.412007 0.000000 2.301836 4.909895 1.439564 2.839919 0.000000 2.548667 4.373969 1.419781 1.415105 2.513794 0.000000 4.180336 2.490634 2.794025 1.438060 2.431876 2.484512 0.000000 5.114722 2.565569 3.842987 1.524272 4.359296 2.579391 2.514745 0.000000 2.304978 6.311249 2.332248 4.267179 1.459161 3.697301 3.857010 5.790049 0.000000 3.624586 3.731228 2.454997 2.483447 1.408400 2.899378 1.413806 3.835400 2.637510 0.000000 1.407284 7.154175 2.300289 4.668221 2.326494 3.686107 4.681810 6.135498 1.437576 3.721625 0.000000 6.255639 1.493364 4.909200 2.541775 5.097041 3.828734 2.838133 1.548443 6.546709 4.227397 7.119704 0.000000 3.102947 5.361618 2.565400 2.566340 3.906179 1.520015 3.889351 3.041137 4.878327 4.419116 4.475158 4.458792 0.000000 5.657827 1.312668 4.271774 2.506859 3.791334 3.816896 1.478252 2.818287 5.137437 2.509313 6.097497 2.377422 5.071957 0.000000 3.634331 7.121849 3.733085 5.470426 2.643632 5.063319 4.794347 6.979328 1.414227 3.413478 2.460779 7.574694 6.288838 5.867516 0.000000 2.549467 8.549777 3.679300 6.069601 3.677916 5.025643 6.073853 7.521961 2.492325 5.037027 1.410037 8.523029 5.631791 7.468348 2.879727 0.000000 4.190341 8.511154 4.691114 6.693584 3.859745 6.095104 6.144799 8.215502 2.434674 4.791170 2.801739 8.897260 7.149463 7.267257 1.411398 2.471235 0.000000 3.770752 9.135468 4.666999 6.941453 4.254884 6.076799 6.678112 8.446250 2.826721 5.450526 2.412623 9.309124 6.870604 7.957820 2.465222 1.412404 1.423294 0.000000 5.252182 3.492412 4.144977 2.188322 4.934796 2.753706 3.423151 1.105118 6.296690 4.642174 6.424610 2.180582 2.665512 3.850032 7.573981 7.758797 8.726866 8.804085 0.000000 5.524044 2.914827 4.296502 2.154267 4.797355 3.078057 2.994067 1.111728 6.198177 4.262550 6.536920 2.177963 3.418193 3.167460 7.364905 7.904232 8.592860 8.823924 1.777142 0.000000 4.488799 4.020122 3.461335 3.473428 2.186966 3.995569 2.177969 4.691799 2.987189 1.096390 4.300277 4.826863 5.515314 2.725886 3.301608 5.479460 4.710839 5.623023 5.576091 5.068240 0.000000 1.016730 7.169469 2.159161 4.267828 3.283301 2.898354 4.930423 5.447506 3.283879 4.549082 2.156575 6.699902 2.925699 6.401033 4.554740 2.899047 4.934619 4.269068 5.393624 5.831287 5.464102 0.000000 6.321861 2.105673 5.037571 2.900012 5.239924 4.023934 3.192909 2.191283 6.633473 4.449796 7.171849 1.111605 4.611362 2.867254 7.649632 8.543459 8.939110 9.328184 2.464522 3.092858 5.039656 6.744042 0.000000 7.212347 2.108530 5.889188 3.490284 6.145544 4.713168 3.865773 2.191028 7.601889 5.270189 8.137934 1.104271 5.121752 3.242726 8.638948 9.540873 9.963821 10.360041 2.562257 2.452721 5.834416 7.587442 1.779641 0.000000 2.691289 6.379673 2.694141 3.483363 4.129718 2.192525 4.672841 4.123301 4.804652 4.936190 4.092484 5.545233 1.103967 5.970070 6.206531 5.059677 6.874177 6.390045 3.759157 4.423830 6.015586 2.191963 5.670760 6.223822 0.000000 3.946428 5.372435 3.343939 2.843364 4.584883 2.181486 4.215771 2.889388 5.627887 4.927319 5.287884 4.407287 1.104852 5.224559 7.017731 6.440228 7.915033 7.665812 2.472902 2.933150 5.999893 3.757650 4.765976 4.880055 1.774001 0.000000 3.769588 5.468201 3.251140 2.958814 4.528621 2.184525 4.304411 3.156251 5.517912 4.948279 5.120158 4.374357 1.106831 5.360900 6.911791 6.242959 7.772868 7.485184 2.479447 3.757860 6.025973 3.535035 4.298241 4.980926 1.779287 1.779047 0.000000 6.217999 2.055901 4.893717 3.477993 4.118501 4.682891 2.211588 3.899220 5.297430 2.718864 6.436895 3.382889 6.029593 1.101908 5.776760 7.742362 7.186588 8.046481 4.946735 4.132287 2.481014 7.051965 3.825379 4.136380 6.859368 6.200754 6.381151 0.000000 4.491553 6.834873 4.303636 5.637001 2.986128 5.499829 4.707279 7.087526 2.186586 3.295894 3.462037 7.489556 6.856668 5.548465 1.095619 3.975303 2.180379 3.458031 7.798345 7.458761 2.835976 5.464483 7.584989 8.540695 6.921474 7.530508 7.457595 5.265721 0.000000 2.887236 9.276569 4.217291 6.625519 4.517042 5.434272 6.826303 8.001278 3.490646 5.915130 2.193542 9.105116 5.759082 8.265809 3.975168 1.095455 3.465660 2.186427 8.107493 8.370183 6.456760 2.846384 9.107697 10.086304 5.010600 6.554305 6.329689 8.629661 5.070723 0.000000 5.284669 9.237101 5.734399 7.631485 4.793531 7.122954 6.958512 9.145728 3.429481 5.563408 3.896804 9.738264 8.222489 7.966349 2.174447 3.453577 1.095237 2.180327 9.708377 9.512485 5.300905 6.024757 9.776164 10.806158 7.966906 8.975881 8.839396 7.758904 2.508987 4.357916 0.000000 4.697698 10.230524 5.700055 8.010929 5.348679 7.095717 7.773451 9.507691 3.922266 6.542657 3.409819 10.392246 7.794345 9.050898 3.449685 2.170874 2.181013 1.095704 9.830214 9.876950 6.681785 5.054746 10.394820 11.441627 7.225316 8.588093 8.392609 9.121017 4.352059 2.510855 2.497913 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.493184"
                                 y3="1.608695"
                                 z3="0.031835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.169632"
                                 y3="-1.666626"
                                 z3="0.09457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.285152"
                                 y3="0.893008"
                                 z3="-0.02222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.079955"
                                 y3="0.426029"
                                 z3="-0.099547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.600292"
                                 y3="-0.5114"
                                 z3="-0.048083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.044408"
                                 y3="1.38965"
                                 z3="-0.059556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.784705"
                                 y3="-0.98126"
                                 z3="-0.119104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.552374"
                                 y3="0.805224"
                                 z3="-0.207249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.054427"
                                 y3="-0.626504"
                                 z3="-0.010756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.450174"
                                 y3="-1.447816"
                                 z3="-0.104971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.577452"
                                 y3="0.711614"
                                 z3="0.039362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.464104"
                                 y3="-0.250296"
                                 z3="0.465284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.335006"
                                 y3="2.88162"
                                 z3="-0.064505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.91047"
                                 y3="-1.938542"
                                 z3="-0.157757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.951198"
                                 y3="-1.720045"
                                 z3="-0.013374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.961937"
                                 y3="0.974625"
                                 z3="0.086585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.338962"
                                 y3="-1.467098"
                                 z3="0.033262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.836431"
                                 y3="-0.134487"
                                 z3="0.082651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.751624"
                                 y3="1.797799"
                                 z3="0.2359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.822091"
                                 y3="0.878362"
                                 z3="-1.283279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.248633"
                                 y3="-2.52526"
                                 z3="-0.128802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.576095"
                                 y3="2.621403"
                                 z3="0.067761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.372181"
                                 y3="-0.178788"
                                 z3="1.570772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.522406"
                                 y3="-0.054009"
                                 z3="0.218538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.420841"
                                 y3="3.487543"
                                 z3="-0.190602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.018301"
                                 y3="3.157247"
                                 z3="-0.887814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.814643"
                                 y3="3.205757"
                                 z3="0.878872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.671875"
                                 y3="-2.988866"
                                 z3="-0.390336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.577395"
                                 y3="-2.74926"
                                 z3="-0.050378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.352646"
                                 y3="1.997336"
                                 z3="0.124392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.045225"
                                 y3="-2.304197"
                                 z3="0.031788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.918438"
                                 y3="0.03452"
                                 z3="0.118209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.18459999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2/c1-10-12-6-7-17-9-11(12)8-14-13-4-2-3-5-15(13)18-16(10)14/h2-5,8-9,18H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,18,15,16,8,12,10,14,6,7,4,9,5,11,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s3;s3s4;s4;s4;s5;s5s7;s1s9;s2s8;s6;s2s7;s9;s11;s15;s16s17;s8;s8;s10;s1;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0685994 0.2498624 0.2042084</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8405 LenP2D= 27974.</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= 208 RedAO= T EigKep= 2.34D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32.</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">-726.408763935510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.477537170802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068773235292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.578443144334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100905973533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.190967293417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.387475850917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.606771601787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.415804308370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.646671082512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039899480725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.647913254471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001242171959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.647984165583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070911112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.647996793480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012627898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648023000761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026207281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648022827812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000172950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648023228395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648023289692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648023297132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648023297365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648023297406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.648023297388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-726.648023297</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.229333629264e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.069804066486e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.429099267724e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   402653184 MDV=   166264223</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264223 LenY=   166220518</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=  21736 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652652 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=240811810.</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= 21736 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.14D-15 1.01D-09 XBig12= 9.68D+02 1.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.14D-15 1.01D-09 XBig12= 2.01D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.14D-15 1.01D-09 XBig12= 8.15D-01 8.05D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.14D-15 1.01D-09 XBig12= 3.26D-04 1.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.14D-15 1.01D-09 XBig12= 4.55D-08 2.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 9.14D-15 1.01D-09 XBig12= 5.04D-12 1.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.14D-15 1.01D-09 XBig12= 2.34D-15 4.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 467 with 99 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 202.59 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">333.799 -2.083 188.679 -0.076 2.836 85.281</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">644.377 11.393 404.886 -0.553 9.360 138.391</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">PT2103.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T21:31:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.04765 -13.98212 -9.94985 -9.94878 -9.92671 -9.92306 -9.91725 -9.91589 -9.91247 -9.91226 -9.91174 -9.90962 -9.90880 -9.90869 -9.90838 -9.90827 -9.90342 -9.90280 -0.90483 -0.83733 -0.77890 -0.77074 -0.72839 -0.70092 -0.69198 -0.67051 -0.65816 -0.63044 -0.59752 -0.56689 -0.56490 -0.54085 -0.51846 -0.49063 -0.49007 -0.45472 -0.44941 -0.42773 -0.41468 -0.40675 -0.39637 -0.39402 -0.39184 -0.38492 -0.37513 -0.37156 -0.36656 -0.35255 -0.33916 -0.33448 -0.32839 -0.31864 -0.31458 -0.30537 -0.30103 -0.29149 -0.26609 -0.24135 -0.22304 -0.19346 -0.18612 -0.18304</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.06425 -0.06167 -0.02532 -0.00562 0.02629 0.03666 0.08400 0.09241 0.09709 0.10066 0.10829 0.11514 0.11932 0.12406 0.12772 0.13297 0.13847 0.14040 0.14847 0.15772 0.16552 0.16964 0.17548 0.18880 0.19646 0.20057 0.20767 0.21049 0.22169 0.22635 0.22906 0.23463 0.25203 0.25864 0.26224 0.26528 0.26970 0.27748 0.28322 0.29814 0.29829 0.30480 0.30935 0.31736 0.32451 0.33039 0.33422 0.34775 0.34952 0.35632 0.35994 0.36625 0.37315 0.37694 0.38056 0.39510 0.39652 0.40183 0.40537 0.40713 0.41596 0.42266 0.43154 0.44396 0.44698 0.45288 0.46142 0.47665 0.48299 0.49444 0.50035 0.50740 0.51998 0.53792 0.55072 0.57257 0.58664 0.60087 0.60442 0.60871 0.62041 0.62127 0.62764 0.64805 0.65944 0.68359 0.68895 0.69731 0.72908 0.77355 0.79889 0.81055 0.83287 0.84903 0.86045 0.88460 0.89314 0.89805 0.92593 0.93780 0.95174 0.96159 0.97645 0.98173 1.00870 1.04353 1.06562 1.08852 1.09349 1.09861 1.11296 1.13519 1.14174 1.14401 1.17922 1.19070 1.19165 1.21638 1.22932 1.24009 1.26865 1.30701 1.33399 1.37047 1.40255 1.46183 1.49620 1.51216 22.28329 22.45326 22.54266 22.56202 22.57615 22.59084 22.60108 22.62808 22.63388 22.66288 22.67369 22.69143 22.74025 22.76298 22.79898 22.84183 31.51779 31.53784</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.478526 0.014629 0.007881 0.274113 0.200897 0.219403 0.333518 -0.553952 0.185985 -0.659541 0.213437 -0.497903 -0.830344 -0.492067 -0.391408 -0.376866 -0.253617 -0.215238 0.220448 0.234835 0.243003 0.301767 0.217866 0.229105 0.205902 0.246708 0.245924 0.238737 0.235006 0.232694 0.223886 0.223719</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.176759 0.014629 0.007881 0.274113 0.200897 0.219403 0.333518 -0.098669 0.185985 -0.416539 0.213437 -0.050932 -0.131810 -0.253330 -0.156402 -0.144172 -0.029731 0.008481</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.15860868e-01 1.65555330e+00 2.18223153e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.33798676e+02 -2.08257016e+00 1.88679283e+02 -7.61474205e-02 2.83573979e+00 8.52810400e+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">-5.2434 -0.0006 0.0003 0.0006 4.5631 8.2016 57.3385 70.5327 89.4954</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property>
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