<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.64844"
                        y3="0.20971"
                        z3="0.72826"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.28402"
                        y3="0.48808"
                        z3="0.78231"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.27243"
                        y3="-1.77207"
                        z3="0.37834"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.13187"
                        y3="-0.80518"
                        z3="0.15646"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63961"
                        y3="0.50746"
                        z3="-0.10384"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.49514"
                        y3="-0.89763"
                        z3="0.21713"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.10681"
                        y3="0.44902"
                        z3="-0.06747"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.22871"
                        y3="-1.04812"
                        z3="0.18009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.22744"
                        y3="1.5651"
                        z3="-0.33146"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.10405"
                        y3="0.03514"
                        z3="-0.0571"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.83223"
                        y3="-1.24332"
                        z3="0.31057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0648"
                        y3="1.43452"
                        z3="-0.25487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.61156"
                        y3="1.32035"
                        z3="-0.30402"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.79802"
                        y3="-0.23726"
                        z3="0.11871"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.42175"
                        y3="1.07686"
                        z3="-0.15871"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.57251"
                        y3="-0.2137"
                        z3="-0.0558"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.09022"
                        y3="-1.24214"
                        z3="-1.01087"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.22835"
                        y3="-2.23498"
                        z3="1.38289"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.25937"
                        y3="-2.60103"
                        z3="-0.35431"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.62349"
                        y3="-2.04036"
                        z3="0.38235"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.14834"
                        y3="2.56735"
                        z3="-0.52469"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.13819"
                        y3="-2.26319"
                        z3="0.52675"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.77874"
                        y3="2.46089"
                        z3="-0.47069"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30639"
                        y3="2.14421"
                        z3="-0.46995"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.85391"
                        y3="-0.49453"
                        z3="0.18946"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.18489"
                        y3="1.83972"
                        z3="-0.3032"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.14867"
                        y3="-1.06059"
                        z3="-1.26051"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.03512"
                        y3="-2.2491"
                        z3="-0.57235"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.52266"
                        y3="-1.25481"
                        z3="-1.95076"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.02506"
                        y3="0.83773"
                        z3="1.42968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C15H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H13NO/c1-10(16-17)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,17H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,13,9,8,3,16,10,6,4,7,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s4;s3;s5s6;s4;s5;s8;s6;s7;s9s10;s11;s12s14;s2s10;s16;s3;s3;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;s1;/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-10151.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=000267861.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">000267861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 30 16 4 6 18 19 5 8 7 9 7 11 12 10 20 13 21 13 16 14 22 15 23 24 15 25 26 17 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3936 1.014 1.3043 1.5116 1.5118 1.107 1.1064 1.4313 1.3823 1.4688 1.3864 1.4301 1.3842 1.3871 1.4128 1.0869 1.4059 1.0877 1.3983 1.4894 1.4077 1.0865 1.4066 1.0871 1.0904 1.3948 1.0891 1.0887 1.496 1.1025 1.0997 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 1 4 4 4 6 6 18 3 3 5 4 4 7 3 3 7 5 5 6 4 4 10 5 5 13 8 8 13 6 6 14 7 7 15 9 9 10 11 11 15 12 12 14 2 2 10 16 16 16 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">30 16 6 18 19 18 19 19 5 8 8 7 9 9 7 11 11 6 12 12 10 20 20 13 21 21 13 16 16 14 22 22 15 23 23 10 24 24 15 25 25 14 26 26 10 17 17 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">102.3041 113.6844 102.9807 111.7552 111.9099 111.7673 111.8572 106.6868 110.221 128.8843 120.8947 108.262 120.5055 131.2323 110.2577 129.0193 120.7229 108.2782 131.1674 120.5544 118.1789 121.4092 120.4103 118.6658 121.0671 120.2668 121.0753 118.8574 120.0639 118.3608 121.3234 120.3158 118.4487 121.0545 120.4968 120.6781 119.5272 119.7932 121.0215 119.1743 119.8042 120.8918 119.2746 119.8336 116.6484 126.2538 117.0978 111.3207 110.9519 112.0573 106.8083 107.7167 107.7505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">30 1 1 6 6 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 11 11 3 3 7 7 5 5 6 6 4 4 20 20 5 5 21 21 8 8 16 16 8 8 13 13 6 6 22 22 7 7 23 23 11 11 25 25 2 2 2 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">2 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">16 10 17 5 8 5 8 5 8 7 11 7 11 7 11 7 9 7 9 10 20 10 20 6 12 6 12 13 21 13 21 5 12 5 12 14 22 14 22 15 23 15 23 13 16 13 16 10 24 10 24 9 24 9 24 2 17 2 17 15 25 15 25 14 26 14 26 12 26 12 26 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">179.8144 -179.7744 0.3078 0.2056 -179.8281 -119.9093 60.0569 120.5047 -59.5291 -0.143 179.8881 119.9637 -60.0053 -120.4782 59.5529 -0.1952 179.6474 179.8354 -0.322 -179.8406 -0.3083 0.1226 179.6548 0.0999 -179.916 -179.7199 0.2643 0.1377 -179.6567 179.939 0.1446 0.0333 -179.9528 -179.9948 0.0191 179.9631 -0.0065 -0.003 -179.9726 179.9948 -0.0375 -0.0227 179.945 0.2535 -179.076 -179.2836 1.3869 0.2363 -179.3083 -179.9677 0.4878 -0.4406 179.1028 178.8809 -1.5757 -122.9886 56.937 57.6749 -122.3995 -0.0089 -179.9878 179.961 -0.0179 0.0109 179.9872 -179.9569 0.0194 0.005 -179.9711 179.9838 0.0076 -24.8218 93.9838 -145.5263 155.2606 -85.9338 34.5561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 42591 LenC2= 7327 LenP2D= 24544.</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= 196 RedAO= T EigKep= 3.34D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 12 out of a maximum of 172</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="84">0.00096 0.00500 0.00891 0.01324 0.01345 0.01502 0.01568 0.01686 0.01720 0.01827 0.01952 0.02044 0.02057 0.02081 0.02085 0.02106 0.02137 0.02151 0.02163 0.02165 0.02179 0.02186 0.04267 0.04878 0.06934 0.07120 0.07232 0.08513 0.09307 0.15170 0.15410 0.15927 0.16000 0.16000 0.16001 0.16005 0.16011 0.16032 0.16154 0.16323 0.21997 0.22438 0.22583 0.23415 0.23743 0.23994 0.24442 0.24563 0.24711 0.25008 0.25080 0.27790 0.30089 0.30448 0.32831 0.32941 0.32994 0.33341 0.33751 0.33898 0.34315 0.34786 0.34926 0.34965 0.35087 0.35138 0.35191 0.35356 0.35465 0.36252 0.38419 0.41369 0.41620 0.42666 0.43578 0.44475 0.45391 0.46170 0.46795 0.46868 0.47846 0.49145 0.51191 0.70751</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.58011954D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00085441 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.77182 1.87282 2.50567 2.88183 2.88201 2.09376 2.09376 2.69628 2.65150 2.78413 2.67483 2.70168 2.65586 2.67099 2.69410 2.06931 2.65722 2.07076 2.70205 2.81521 2.68003 2.07172 2.67205 2.07094 2.06692 2.67931 2.07080 2.07082 2.86343 2.07670 2.08908 2.08905 1.77489 1.94842 1.79582 1.95389 1.95397 1.95155 1.95185 1.85922 1.91875 2.25540 2.10903 1.89761 2.09192 2.29366 1.91873 2.26154 2.10292 1.89387 2.28626 2.10305 2.09075 2.09332 2.09912 2.08147 2.10827 2.09344 2.07446 2.10056 2.10816 2.07664 2.10985 2.09670 2.07362 2.11026 2.09930 2.11875 2.10302 2.06141 2.10440 2.09107 2.08772 2.10574 2.09099 2.08645 2.01960 2.16516 2.09843 1.93051 1.92942 1.92869 1.89802 1.89835 1.87762 -3.14092 3.14072 0.00045 0.00031 -3.14151 -2.09787 1.04350 2.09888 -1.04294 -0.00030 3.14130 2.09949 -1.04210 -2.10032 1.04127 -0.00021 3.14138 3.14159 -0.00001 -3.14126 0.00024 0.00008 3.14158 0.00002 -3.14122 -3.14158 0.00037 -0.00016 3.14148 3.14144 -0.00012 0.00018 3.14147 -3.14141 -0.00013 -3.14144 0.00006 0.00016 -3.14153 3.14122 -0.00034 0.00002 -3.14154 0.00001 3.14119 -3.14149 -0.00031 0.00025 -3.14144 -3.14138 0.00011 -0.00018 3.14151 -3.14135 0.00034 -3.13987 0.00046 0.00129 -3.14156 -0.00008 3.14151 -3.14157 0.00001 0.00006 -3.14152 -3.14156 0.00004 -0.00003 3.14155 3.14156 -0.00004 0.00106 2.10436 -2.10217 -3.13916 -1.03586 1.04080</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">-0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00005 -0.00005 -0.00007 0.00003 -0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00004 -0.00001 0.00005 -0.00001 -0.00001 -0.00007 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00003 0.00017 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00004 -0.00002 0.00007 -0.00002 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">-0.00024 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00005 0.00019 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00006 0.00000 0.00011 0.00007 -0.00024 -0.00001 -0.00081 0.00089 0.00028 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 0.00007 -0.00006 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00013 0.00002 -0.00009 0.00007 0.00010 -0.00006 -0.00002 -0.00003 -0.00006 0.00008 0.00004 -0.00123 -0.00065 -0.00133 -0.00075 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00146 0.00159 0.00165 0.00083 0.00095 0.00101</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">0.00006 0.00006 -0.00008 -0.00005 -0.00006 0.00001 0.00001 0.00006 -0.00004 0.00001 -0.00007 0.00011 -0.00009 -0.00013 0.00006 -0.00004 0.00006 -0.00001 -0.00016 -0.00004 0.00009 -0.00002 0.00009 -0.00001 -0.00001 -0.00014 0.00000 -0.00001 -0.00016 0.00003 -0.00001 0.00009 0.00006 0.00018 0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00007 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00005 -0.00009 0.00004 -0.00011 0.00007 -0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00006 -0.00002 -0.00012 0.00015 0.00001 -0.00005 0.00003 0.00000 -0.00006 0.00007 -0.00004 0.00023 -0.00019 0.00014 0.00001 0.00029 -0.00016 -0.00027 -0.00002 0.00050 0.00003 -0.00095 0.00005 0.00024 0.00000 0.00019 0.00007 0.00026 -0.00005 -0.00009 0.00001 -0.00002 -0.00008 -0.00011 -0.00003 0.00007 -0.00020 -0.00010 -0.00020 -0.00001 0.00001 0.00019 0.00000 0.00007 -0.00011 -0.00004 0.00030 -0.00008 0.00042 0.00004 0.00004 -0.00002 0.00007 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00007 -0.00003 0.00001 0.00005 -0.00011 0.00054 -0.00029 0.00035 -0.00041 -0.00039 -0.00003 -0.00001 0.00031 0.00029 -0.00033 -0.00035 0.00055 0.00149 0.00120 0.00215 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00006 -0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00135 0.00125 0.00141 0.00033 0.00023 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">-0.00018 0.00008 -0.00007 -0.00007 -0.00008 0.00001 0.00001 0.00008 -0.00005 0.00002 -0.00010 0.00016 -0.00013 -0.00017 0.00006 -0.00005 0.00007 -0.00001 -0.00018 -0.00003 0.00012 -0.00003 0.00013 -0.00002 -0.00002 -0.00019 0.00000 -0.00002 -0.00018 0.00004 -0.00004 0.00008 0.00012 0.00037 0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00009 0.00000 -0.00004 0.00004 0.00000 -0.00008 0.00009 -0.00002 0.00001 0.00000 -0.00004 0.00005 -0.00002 -0.00003 -0.00004 0.00007 0.00006 0.00004 -0.00010 0.00001 -0.00011 0.00009 -0.00002 0.00005 -0.00003 0.00002 0.00005 -0.00006 -0.00001 -0.00017 0.00018 0.00002 -0.00006 0.00004 -0.00001 -0.00007 0.00008 0.00002 0.00018 -0.00021 0.00021 0.00001 0.00040 -0.00009 -0.00052 -0.00003 -0.00031 0.00091 -0.00067 0.00003 0.00023 -0.00003 0.00017 0.00006 0.00025 -0.00004 -0.00007 0.00004 0.00002 -0.00007 -0.00010 -0.00001 0.00008 -0.00019 -0.00009 -0.00018 -0.00003 0.00004 0.00019 -0.00002 0.00005 -0.00013 -0.00006 0.00024 -0.00002 0.00036 0.00010 0.00004 -0.00002 0.00006 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00007 -0.00003 0.00001 0.00005 -0.00013 0.00041 -0.00028 0.00026 -0.00034 -0.00029 -0.00008 -0.00003 0.00028 0.00024 -0.00026 -0.00031 -0.00068 0.00085 -0.00013 0.00140 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00006 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00281 0.00284 0.00306 0.00115 0.00118 0.00140</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.77164 1.87290 2.50559 2.88175 2.88193 2.09377 2.09377 2.69635 2.65145 2.78415 2.67473 2.70184 2.65573 2.67082 2.69416 2.06926 2.65729 2.07075 2.70187 2.81519 2.68015 2.07168 2.67217 2.07092 2.06690 2.67912 2.07080 2.07080 2.86325 2.07674 2.08904 2.08913 1.77501 1.94879 1.79588 1.95393 1.95396 1.95155 1.95184 1.85913 1.91874 2.25536 2.10908 1.89761 2.09183 2.29375 1.91871 2.26155 2.10292 1.89384 2.28631 2.10304 2.09072 2.09328 2.09919 2.08153 2.10832 2.09334 2.07447 2.10046 2.10826 2.07662 2.10990 2.09667 2.07364 2.11031 2.09924 2.11874 2.10285 2.06159 2.10442 2.09101 2.08776 2.10573 2.09092 2.08653 2.01962 2.16534 2.09822 1.93072 1.92943 1.92909 1.89793 1.89783 1.87759 -3.14123 -3.14155 -0.00023 0.00034 -3.14129 -2.09789 1.04367 2.09894 -1.04269 -0.00034 3.14123 2.09953 -1.04208 -2.10040 1.04117 -0.00022 3.14146 3.14140 -0.00010 -3.14144 0.00021 0.00011 -3.14142 0.00000 -3.14117 3.14148 0.00032 0.00008 3.14146 -3.14139 -0.00002 0.00022 3.14145 -3.14135 -0.00013 -3.14141 0.00008 0.00015 -3.14154 3.14115 -0.00037 0.00002 -3.14149 -0.00011 -3.14159 3.14142 -0.00005 -0.00009 3.14145 -3.14146 0.00008 0.00010 -3.14144 3.14158 0.00003 -3.14055 0.00131 0.00117 -3.14017 -0.00008 3.14151 -3.14157 0.00002 0.00005 -3.14149 3.14157 0.00003 -0.00002 3.14152 3.14157 -0.00007 0.00387 2.10720 -2.09911 -3.13801 -1.03468 1.04220</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">0.000175 0.000023 0.003910 0.000854</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">-2.222124e-07</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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 30 16 4 6 18 19 5 8 7 9 7 11 12 10 20 13 21 13 16 14 22 15 23 24 15 25 26 17 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4668 0.9911 1.3259 1.525 1.5251 1.108 1.108 1.4268 1.4031 1.4733 1.4155 1.4297 1.4054 1.4134 1.4257 1.095 1.4061 1.0958 1.4299 1.4897 1.4182 1.0963 1.414 1.0959 1.0938 1.4178 1.0958 1.0958 1.5153 1.0989 1.1055 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 1 4 4 4 6 6 18 3 3 5 4 4 7 3 3 7 5 5 6 4 4 10 5 5 13 8 8 13 6 6 14 7 7 15 9 9 10 11 11 15 12 12 14 2 2 10 16 16 16 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">30 16 6 18 19 18 19 19 5 8 8 7 9 9 7 11 11 6 12 12 10 20 20 13 21 21 13 16 16 14 22 22 15 23 23 10 24 24 15 25 25 14 26 26 10 17 17 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">101.6939 111.636 102.8927 111.9497 111.954 111.8154 111.8326 106.5255 109.9361 129.2251 120.8388 108.725 119.858 131.417 109.9352 129.5765 120.4884 108.511 130.9928 120.4962 119.791 119.9382 120.2708 119.2593 120.7952 119.9455 118.8577 120.3534 120.7889 118.9827 120.8854 120.1319 118.8098 120.9089 120.2813 121.3953 120.4943 118.1104 120.573 119.8095 119.6175 120.6499 119.8051 119.5449 115.7146 124.0544 120.231 110.6101 110.5478 110.5058 108.7484 108.7673 107.5798</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">30 1 1 6 6 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 11 11 3 3 7 7 5 5 6 6 4 4 20 20 5 5 21 21 8 8 16 16 8 8 13 13 6 6 22 22 7 7 23 23 11 11 25 25 2 2 2 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">2 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">16 10 17 5 8 5 8 5 8 7 11 7 11 7 11 7 9 7 9 10 20 10 20 6 12 6 12 13 21 13 21 5 12 5 12 14 22 14 22 15 23 15 23 13 16 13 16 10 24 10 24 9 24 9 24 2 17 2 17 15 25 15 25 14 26 14 26 12 26 12 26 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-179.9613 -180.0498 0.0256 0.0177 -179.9954 -120.1988 59.7881 120.2568 -59.7563 -0.017 179.9832 120.292 -59.7079 -120.3397 59.6605 -0.0122 179.9878 179.9996 -0.0004 -179.9812 0.0135 0.0044 -180.0008 0.0011 -179.9786 180.001 0.0214 -0.009 179.9933 -180.0089 -0.0066 0.0105 179.9927 -179.9896 -0.0075 -179.9911 0.0033 0.0091 -179.9965 179.9785 -0.0196 0.0009 -179.9971 0.0008 -180.0233 180.0061 -0.018 0.0145 180.0087 -179.9878 0.0064 -0.0105 -180.0048 180.0138 0.0195 -179.9013 0.0264 0.0741 -179.9982 -0.0045 179.9953 -179.9989 0.0009 0.0037 -179.9957 180.0018 0.0023 -0.002 179.9975 179.9982 -0.0023 0.0609 120.5709 -120.4452 -179.8605 -59.3505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="5.648442"
                                 y3="0.20971"
                                 z3="0.728262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.284017"
                                 y3="0.488083"
                                 z3="0.782311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.272427"
                                 y3="-1.772069"
                                 z3="0.378335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.131865"
                                 y3="-0.805182"
                                 z3="0.156462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.639609"
                                 y3="0.507458"
                                 z3="-0.103843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.495143"
                                 y3="-0.897633"
                                 z3="0.217126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.106813"
                                 y3="0.449017"
                                 z3="-0.067467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.228712"
                                 y3="-1.048123"
                                 z3="0.180086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.227436"
                                 y3="1.565095"
                                 z3="-0.331462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.104054"
                                 y3="0.035136"
                                 z3="-0.057102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.832233"
                                 y3="-1.243324"
                                 z3="0.310569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.064799"
                                 y3="1.434521"
                                 z3="-0.254865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.611563"
                                 y3="1.320345"
                                 z3="-0.304021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.798022"
                                 y3="-0.237259"
                                 z3="0.11871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.421745"
                                 y3="1.07686"
                                 z3="-0.158711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.572511"
                                 y3="-0.213699"
                                 z3="-0.055798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.090224"
                                 y3="-1.24214"
                                 z3="-1.010871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.228354"
                                 y3="-2.234976"
                                 z3="1.382893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.259369"
                                 y3="-2.601034"
                                 z3="-0.354305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.623491"
                                 y3="-2.040357"
                                 z3="0.382347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.148342"
                                 y3="2.56735"
                                 z3="-0.524685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.138188"
                                 y3="-2.263188"
                                 z3="0.52675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.778735"
                                 y3="2.460886"
                                 z3="-0.470691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.306386"
                                 y3="2.144213"
                                 z3="-0.469951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.853914"
                                 y3="-0.494534"
                                 z3="0.189462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.18489"
                                 y3="1.839721"
                                 z3="-0.3032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.148667"
                                 y3="-1.060594"
                                 z3="-1.260506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.035123"
                                 y3="-2.249101"
                                 z3="-0.572351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.522659"
                                 y3="-1.254808"
                                 z3="-1.950764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.025062"
                                 y3="0.837727"
                                 z3="1.429679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO/c1-10(16-17)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,17H,9H2,1H3">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="2.319502"
                                 y3="2.212857"
                                 z3="-0.056314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.934335"
                                 y3="-0.486604"
                                 z3="0.0806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.240566"
                                 y3="1.914777"
                                 z3="0.109113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.249559"
                                 y3="-1.594381"
                                 z3="-0.190819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.817427"
                                 y3="-2.170776"
                                 z3="0.71885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.781166"
                                 y3="-2.134937"
                                 z3="-1.064355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.212514"
                                 y3="1.460174"
                                 z3="-0.15309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO/c1-10(16-17)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,17H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,13,9,8,3,16,10,6,4,7,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s4;s3;s5s6;s4;s5;s8;s6;s7;s9s10;s11;s12s14;s2s10;s16;s3;s3;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.466784 0.000000 7.484957 6.285605 0.000000 6.104239 4.832922 1.524997 0.000000 6.460942 5.047488 2.417690 1.426808 0.000000 8.460465 7.137215 1.525093 2.385246 2.356273 0.000000 7.933524 6.520121 2.420060 2.357128 1.473298 1.429669 0.000000 4.840981 3.693084 2.645857 1.403115 2.461104 3.768291 3.690482 0.000000 5.668165 4.203313 3.756626 2.459720 1.415461 3.747373 2.633107 2.850859 0.000000 3.692754 2.385706 3.912822 2.447228 2.842875 4.771998 4.295377 1.425654 2.473163 0.000000 9.862517 8.542607 2.651840 3.771703 3.690141 1.405418 2.461306 5.131936 5.030090 6.176230 0.000000 8.950966 7.498563 3.760802 3.744113 2.626852 2.468341 1.413429 5.025349 3.336837 5.439342 2.860023 0.000000 4.262275 2.797173 4.322615 2.813089 2.434414 4.739300 3.860893 2.458596 1.406142 1.429863 6.109574 4.721075 0.000000 10.694639 9.306411 3.902208 4.753338 4.270777 2.432714 2.817981 6.155222 5.421403 7.013810 1.418212 2.460414 6.678841 0.000000 10.287573 8.847259 4.329120 4.740917 3.859864 2.820373 2.433798 6.109710 4.728063 6.702702 2.463143 1.413986 6.093579 1.417828 0.000000 2.311656 1.325941 5.173404 3.812498 4.332605 6.186955 5.782782 2.529495 3.834835 1.489746 7.582319 6.922410 2.538618 8.478923 8.192446 0.000000 2.717421 2.510837 5.459753 4.377121 5.264930 6.723460 6.619560 2.974139 5.078631 2.605468 8.056994 7.890531 3.917491 9.126487 9.052167 1.515263 0.000000 7.746348 6.634419 1.107970 2.194623 3.182079 2.193033 3.183747 3.016969 4.449631 4.337924 3.021422 4.453818 4.896954 4.329300 4.902928 5.465922 5.569586 0.000000 7.747351 6.635262 1.107968 2.194675 3.182498 2.193246 3.184226 3.016858 4.450107 4.338063 3.021428 4.454235 4.897368 4.329364 4.903164 5.466117 5.569492 1.775823 0.000000 4.949608 4.058728 2.923224 2.168273 3.451684 4.303779 4.523761 1.095031 3.945867 2.192141 5.565323 5.911408 3.456620 6.736394 6.879214 2.751526 2.588418 3.044027 3.043617 0.000000 6.301227 4.845081 4.606366 3.459156 2.189177 4.286093 2.955643 3.946630 1.095798 3.462412 5.414589 3.176474 2.171709 5.527221 4.583386 4.709295 6.048507 5.318617 5.319155 5.041649 0.000000 10.409600 9.158753 2.949175 4.325894 4.536769 2.181492 3.460689 5.584652 5.927399 6.773099 1.096305 3.956293 6.893588 2.184993 3.455227 8.101782 8.392243 3.069239 3.069015 5.822385 6.409097 0.000000 8.830459 7.363703 4.607787 4.279123 2.947801 3.466765 2.188628 5.406109 3.174065 5.540710 3.955906 1.095892 4.572722 3.453239 2.182446 6.975708 8.103167 5.320214 5.320700 6.392201 2.661641 5.052162 0.000000 3.848142 2.433759 5.415792 3.906604 3.432094 5.775071 4.789890 3.439941 2.175886 2.171313 7.122101 5.475660 1.093768 7.593364 6.881471 2.726045 4.233634 5.974253 5.974735 4.349384 2.508184 7.944444 5.140386 0.000000 11.777509 10.395857 4.818663 5.792308 5.365068 3.426941 3.913752 7.188078 6.511481 8.091502 2.181123 3.447985 7.774635 1.095821 2.178703 9.548981 10.149819 5.143368 5.143329 7.709709 6.578782 2.513302 4.351247 8.685141 0.000000 11.120393 9.663755 5.423905 5.774749 4.785096 3.916116 3.429556 7.119765 5.476941 7.612903 3.450787 2.177281 6.875451 2.177925 1.095830 9.097922 10.032331 5.982920 5.983132 7.929422 5.143848 4.352944 2.511273 7.567750 2.499751 0.000000 2.224131 2.645522 6.558249 5.460377 6.283487 7.816688 7.669263 4.057924 5.964641 3.520891 9.154737 8.909271 4.699975 10.213144 10.102985 2.162407 1.098940 6.645931 6.646611 3.675279 6.868878 9.488276 9.061195 4.806078 11.241901 11.065571 0.000000 3.485765 3.230364 5.190477 4.267340 5.279851 6.515938 6.547366 2.934628 5.271965 2.900011 7.798786 7.858676 4.250091 8.924695 8.948795 2.166569 1.105492 5.085237 5.386990 2.366276 6.281262 8.059458 8.156845 4.696903 9.916686 9.955438 1.791852 0.000000 3.483927 3.229205 5.195177 4.271101 5.282632 6.520063 6.550626 2.938235 5.273437 2.901302 7.803075 7.861489 4.250712 8.928522 8.951978 2.166026 1.105476 5.392671 5.089701 2.371236 6.282285 8.064151 8.159027 4.696373 9.920629 9.958355 1.792050 1.783933 0.000000 0.991052 1.929482 8.198342 6.759358 6.943208 9.065570 8.411041 5.579662 5.989267 4.312678 10.470853 9.321452 4.602289 11.211812 10.695177 3.082837 3.691980 8.506287 8.507724 5.807489 6.474246 11.085075 9.088599 3.966288 12.304085 11.465097 3.202969 4.436273 4.434713 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6763180 0.2064469 0.1842377</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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 42591 LenC2= 7312 LenP2D= 24393.</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= 196 RedAO= T EigKep= 3.28D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30.</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">-708.146482373597</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.234380416295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087898042698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.355879200907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121498784612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.142072114938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.213807085969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.364495464340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222423349402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388598760080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024103295740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388925308268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326548188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388943365787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018057519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388945457701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002091914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388920825912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024631789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388920776449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388920997259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388921031692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388921051810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388921052259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388921052296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.388921052287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-708.388921052</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">7.055308249636e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.782479408342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.301805565634e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   402653184 MDV=   216146504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146504 LenY=   216107647</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.97970159e-02 -3.32545177e-01 -9.17685171e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046589912 0.004858210 0.012425714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034465537 0.018416808 0.009833152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139792 -0.004433116 0.001498318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010512837 0.002107900 -0.000646239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010440223 -0.014433540 0.003109825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010039356 0.003082120 -0.000808526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011261194 -0.013640997 0.002578123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003893648 0.000174940 -0.002895401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005907672 0.010795571 -0.002067891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016242659 -0.005519169 0.005057623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006407462 -0.003196993 0.000787965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006184477 0.009858136 -0.001907076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003003434 0.013172484 -0.000601902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011019636 -0.008934734 0.002020244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001737395 0.012986899 -0.002633642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010073833 -0.003562129 -0.006823956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012399611 -0.005389540 -0.006795520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001282 -0.000823874 0.000412183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075364 -0.001062353 -0.000260244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308083 -0.005284924 0.001028494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001555908 0.005114560 -0.001134386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001772060 -0.006024439 0.001278792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960799 0.005719857 -0.001224596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003304261 0.000714941 -0.000299986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004854066 -0.000383497 0.000148705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003930089 0.003038950 -0.000571281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001518901 -0.000042308 0.001864061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000273415 -0.005289576 0.001521332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004178675 0.000909896 -0.000786056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004233491 -0.012930085 -0.014107831</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046589912</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008916732</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">-708.403118795513</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403152989494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034193982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403152524303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000465191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188823656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036299353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188072472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000751184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403189142497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001070025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403189159001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403189166521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403189167013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403189167065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403189167065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-708.403189167</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.048225019546e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.760119109219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.291019354562e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   402653184 MDV=   216146504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146504 LenY=   216107647</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.798218 -14.042728 -9.946664 -9.920447 -9.913999 -9.913930 -9.912452 -9.912174 -9.911788 -9.908036 -9.907112 -9.906845 -9.906699 -9.906520 -9.906218 -9.902307 -9.895334 -0.976460 -0.812718 -0.801465 -0.764653 -0.725615 -0.697700 -0.676265 -0.659562 -0.646316 -0.623718 -0.582481 -0.542449 -0.527131 -0.522228 -0.494429 -0.464893 -0.445016 -0.431509 -0.420731 -0.402821 -0.402566 -0.398535 -0.391875 -0.388528 -0.379047 -0.371590 -0.360665 -0.352559 -0.334477 -0.332306 -0.325189 -0.315548 -0.315357 -0.311633 -0.293537 -0.291514 -0.263841 -0.227471 -0.226167 -0.223009 -0.219220 -0.185219 -0.079479 -0.046077 -0.033881 -0.026638 0.020734 0.022384 0.072291 0.080005 0.084728 0.094695 0.104956 0.107017 0.123651 0.128139 0.133053 0.138541 0.142625 0.147733 0.158546 0.170623 0.177972 0.179725 0.191903 0.203123 0.211286 0.217336 0.224373 0.228760 0.238450 0.251802 0.253746 0.264720 0.266865 0.269019 0.275797 0.290181 0.299914 0.301097 0.305191 0.320318 0.324009 0.330808 0.343108 0.345877 0.346246 0.359570 0.363403 0.364464 0.372660 0.378716 0.389919 0.397246 0.407563 0.410271 0.414144 0.419360 0.421156 0.427586 0.442662 0.447490 0.452052 0.459202 0.474226 0.476049 0.492550 0.502389 0.516307 0.527115 0.529819 0.546939 0.551276 0.568262 0.583898 0.594980 0.602109 0.610104 0.614007 0.637576 0.646557 0.659775 0.677654 0.680510 0.706483 0.723879 0.756171 0.765756 0.799011 0.833282 0.846528 0.872837 0.891928 0.915532 0.924819 0.937385 0.946222 0.955911 0.976793 0.987714 1.008679 1.018669 1.070277 1.073116 1.089432 1.102011 1.102521 1.146616 1.161635 1.183027 1.200330 1.213504 1.228873 1.255081 1.278480 1.323975 1.372227 1.408701 1.445598 1.470427 1.476074 1.640019 22.279562 22.452339 22.519910 22.562771 22.580241 22.617178 22.629183 22.645395 22.660183 22.691628 22.708261 22.739418 22.763846 22.793832 22.822630 31.489845 41.450831</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.118364 22.047740 15.954523 15.954743 15.952479 15.953350 15.952647 15.951847 15.955600 15.952969 15.955817 15.954284 15.955797 15.955894 15.954343 15.954388 15.955151 2.492152 1.606122 1.843733 1.581444 1.550411 1.603818 1.601977 1.649755 1.583056 1.576486 1.534075 1.471354 1.539734 1.479864 1.652271 1.104600 1.499975 1.378351 1.583558 0.896639 1.503767 1.347155 1.375098 1.007885 1.386996 1.413830 1.441603 1.487090 1.384544 1.274903 1.170296 1.530407 1.140030 1.457599 1.455612 1.481444 1.248703 1.156885 2.105778 1.523297 1.214723 1.594294 1.627637 1.320182 1.546804 1.522930 1.624184 2.575241 1.707665 1.295223 1.616052 1.124351 1.103353 1.213962 1.076985 1.151728 1.038080 1.844022 1.187989 1.150507 1.111543 1.270632 1.133130 1.431298 1.085274 1.602424 1.096462 1.693822 1.198461 1.227405 1.252087 1.621023 1.126237 1.596315 1.252090 1.586225 1.827029 1.312153 1.907978 1.167451 1.450770 1.380489 1.458244 1.786466 1.471103 1.394228 1.489726 1.769168 1.406154 1.674636 2.283443 2.099733 1.569394 2.089611 1.394314 2.249672 2.116930 1.425332 2.292827 2.246230 2.429772 2.005802 1.531979 2.388725 2.000306 1.482679 2.198700 1.580373 2.063207 1.931668 1.567976 2.232247 1.748562 2.518405 2.291418 2.500882 1.884136 2.226705 3.082259 2.652868 2.671637 3.081615 2.440653 2.444026 2.483045 2.498273 2.220596 2.743907 2.323987 2.417869 3.174445 2.417628 2.498796 3.092096 2.972626 2.675451 2.822293 2.882612 2.876803 2.891964 2.910231 2.835568 2.545502 2.946097 2.935279 2.982436 2.595953 2.590832 2.758398 2.829865 2.754580 2.753473 2.997525 2.832259 2.882756 2.855950 3.777354 2.966234 3.099853 2.933865 2.999830 4.542037 57.413021 57.409513 57.416797 57.410598 57.405617 57.410609 57.394649 57.411330 57.399641 57.396068 57.387827 57.393026 57.401400 57.386168 57.382721 80.064934 105.851895</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.048225019546D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2660.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 02:46:06 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.416484 -0.047821 -0.708967 0.304073 0.192423 0.300526 0.179033 -0.589190 -0.401557 0.408951 -0.439558 -0.408035 -0.414326 -0.238889 -0.242250 -0.010516 -0.782007 0.245927 0.243294 0.251860 0.245146 0.247544 0.244745 0.254856 0.228521 0.229401 0.262855 0.238373 0.244609 0.377463</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.91393 -9.91245 -9.91217 -9.91179 -9.90804 -9.90711 -9.90685 -9.90670 -9.90652 -9.90622 -9.90231 -9.89533 -0.97646 -0.81272 -0.80147 -0.76465 -0.72562 -0.69770 -0.67627 -0.65956 -0.64632 -0.62372 -0.58248 -0.54245 -0.52713 -0.52223 -0.49443 -0.46489 -0.44502 -0.43151 -0.42073 -0.40282 -0.40257 -0.39853 -0.39187 -0.38853 -0.37905 -0.37159 -0.36066 -0.35256 -0.33448 -0.33231 -0.32519 -0.31555 -0.31536 -0.31163 -0.29354 -0.29151 -0.26384 -0.22747 -0.22617 -0.22301 -0.21922 -0.18522</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07948 -0.04608 -0.03388 -0.02664 0.02073 0.02238 0.07229 0.08001 0.08473 0.09470 0.10496 0.10702 0.12365 0.12814 0.13305 0.13854 0.14262 0.14773 0.15855 0.17062 0.17797 0.17972 0.19190 0.20312 0.21129 0.21734 0.22437 0.22876 0.23845 0.25180 0.25375 0.26472 0.26687 0.26902 0.27580 0.29018 0.29991 0.30110 0.30519 0.32032 0.32401 0.33081 0.34311 0.34588 0.34625 0.35957 0.36340 0.36446 0.37266 0.37872 0.38992 0.39725 0.40756 0.41027 0.41414 0.41936 0.42116 0.42759 0.44266 0.44749 0.45205 0.45920 0.47423 0.47605 0.49255 0.50239 0.51631 0.52712 0.52982 0.54694 0.55128 0.56826 0.58390 0.59498 0.60211 0.61010 0.61401 0.63758 0.64656 0.65978 0.67765 0.68051 0.70648 0.72388 0.75617 0.76576 0.79901 0.83328 0.84653 0.87284 0.89193 0.91553 0.92482 0.93739 0.94622 0.95591 0.97679 0.98771 1.00868 1.01867 1.07028 1.07312 1.08943 1.10201 1.10252 1.14662 1.16163 1.18303 1.20033 1.21350 1.22887 1.25508 1.27848 1.32398 1.37223 1.40870 1.44560 1.47043 1.47607 1.64002 22.27956 22.45234 22.51991 22.56277 22.58024 22.61718 22.62918 22.64539 22.66018 22.69163 22.70826 22.73942 22.76385 22.79383 22.82263 31.48984 41.45083</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="196">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-18.79822 -14.04273 -9.94666 -9.92045 -9.91400 -9.91393 -9.91245 -9.91217 -9.91179 -9.90804 -9.90711 -9.90685 -9.90670 -9.90652 -9.90622 -9.90231 -9.89533 -0.97646 -0.81272 -0.80147 -0.76465 -0.72562 -0.69770 -0.67627 -0.65956 -0.64632 -0.62372 -0.58248 -0.54245 -0.52713 -0.52223 -0.49443 -0.46489 -0.44502 -0.43151 -0.42073 -0.40282 -0.40257 -0.39853 -0.39187 -0.38853 -0.37905 -0.37159 -0.36066 -0.35256 -0.33448 -0.33231 -0.32519 -0.31555 -0.31536 -0.31163 -0.29354 -0.29151 -0.26384 -0.22747 -0.22617 -0.22301 -0.21922 -0.18522 -0.07948 -0.04608 -0.03388 -0.02664 0.02073 0.02238 0.07229 0.08001 0.08473 0.09470 0.10496 0.10702 0.12365 0.12814 0.13305 0.13854 0.14262 0.14773 0.15855 0.17062 0.17797 0.17972 0.19190 0.20312 0.21129 0.21734 0.22437 0.22876 0.23845 0.25180 0.25375 0.26472 0.26687 0.26902 0.27580 0.29018 0.29991 0.30110 0.30519 0.32032 0.32401 0.33081 0.34311 0.34588 0.34625 0.35957 0.36340 0.36446 0.37266 0.37872 0.38992 0.39725 0.40756 0.41027 0.41414 0.41936 0.42116 0.42759 0.44266 0.44749 0.45205 0.45920 0.47423 0.47605 0.49255 0.50239 0.51631 0.52712 0.52982 0.54694 0.55128 0.56826 0.58390 0.59498 0.60211 0.61010 0.61401 0.63758 0.64656 0.65978 0.67765 0.68051 0.70648 0.72388 0.75617 0.76576 0.79901 0.83328 0.84653 0.87284 0.89193 0.91553 0.92482 0.93739 0.94622 0.95591 0.97679 0.98771 1.00868 1.01867 1.07028 1.07312 1.08943 1.10201 1.10252 1.14662 1.16163 1.18303 1.20033 1.21350 1.22887 1.25508 1.27848 1.32398 1.37223 1.40870 1.44560 1.47043 1.47607 1.64002 22.27956 22.45234 22.51991 22.56277 22.58024 22.61718 22.62918 22.64539 22.66018 22.69163 22.70826 22.73942 22.76385 22.79383 22.82263 31.48984 41.45083</array>
                        <matrix cols="196"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.435577 -0.110622 -0.704081 0.290395 0.182679 0.276845 0.185877 -0.584679 -0.399228 0.372607 -0.423860 -0.394519 -0.382689 -0.236825 -0.235655 0.087934 -0.806102 0.245024 0.245001 0.252018 0.238696 0.241001 0.239591 0.270615 0.225563 0.226036 0.286393 0.238859 0.238943 0.369763</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.11259688e-01 -3.82859119e-01 -1.69223270e-03</array>
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                  </list>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.112E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0591775,5.9059913,-8.9651688,1.8990592,-0.2064884,0.2706399</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2112597 -0.3828591 -0.0016922</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.7938911"
                        y3="0.56192381"
                        z3="-0.16234022">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023747 0.000049196 0.000004798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000043544 -0.000075515 -0.000028233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004154 0.000045753 -0.000002297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000026348 -0.000027230 0.000014774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009600 0.000052883 -0.000004620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000053872 -0.000083102 -0.000000761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000031529 0.000103401 0.000001221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014587 -0.000042128 -0.000013070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028167 -0.000037679 0.000011620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014430 0.000075015 -0.000006599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000081778 -0.000038245 -0.000004613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000095750 -0.000039742 -0.000002205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000048992 -0.000058028 -0.000028658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005972 0.000108130 0.000000631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000080605 -0.000084891 0.000001001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023080 -0.000029130 0.000134548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000099385 0.000111990 -0.000032085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001293 -0.000007950 -0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001212 -0.000008682 0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014173 0.000015067 -0.000000608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008926 -0.000000442 0.000002110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001120 0.000009285 0.000000520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009934 -0.000004888 -0.000001533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020587 0.000010921 -0.000003129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003226 -0.000008686 -0.000000188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009757 0.000000950 -0.000001816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004052 -0.000033746 -0.000012626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009432 0.000008398 -0.000002073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000038254 -0.000041229 -0.000015777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000027795 0.000030324 -0.000010960</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.36676439"
                        y3="0.89863612"
                        z3="-0.12506037"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.30351174"
                        y3="-1.81262504"
                        z3="-0.04846303"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.15279384"
                        y3="-0.81192536"
                        z3="-0.0564324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.66534133"
                        y3="0.51914532"
                        z3="-0.0200233"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.53525799"
                        y3="-0.91444335"
                        z3="-0.00397043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.13703457"
                        y3="0.45854761"
                        z3="0.01241861"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.22956892"
                        y3="-1.04964738"
                        z3="-0.09238577"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.22680828"
                        y3="1.61805288"
                        z3="-0.01996598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.13753042"
                        y3="0.04948679"
                        z3="-0.09259719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.89671611"
                        y3="-1.26234936"
                        z3="0.02040739"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1066186"
                        y3="1.48617789"
                        z3="0.05321763"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.61197422"
                        y3="1.3787515"
                        z3="-0.05581174"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.86899149"
                        y3="-0.23068433"
                        z3="0.06130321"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.47511638"
                        y3="1.13123968"
                        z3="0.07748662"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60766728"
                        y3="-0.18850057"
                        z3="-0.13003449"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.15086852"
                        y3="-1.60251841"
                        z3="-0.16885019"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2565918"
                        y3="-2.4907487"
                        z3="0.82649088"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.29691203"
                        y3="-2.45863662"
                        z3="-0.94858437"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.6068281"
                        y3="-2.07726741"
                        z3="-0.12006012"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.15005939"
                        y3="2.64663635"
                        z3="0.00762104"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.20936912"
                        y3="-2.31305407"
                        z3="0.00810234"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.80895527"
                        y3="2.54079365"
                        z3="0.06594424"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.31950234"
                        y3="2.21285717"
                        z3="-0.05631361"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.9343352"
                        y3="-0.4866038"
                        z3="0.08060047"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.24056557"
                        y3="1.9147766"
                        z3="0.1091133"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.24955919"
                        y3="-1.59438085"
                        z3="-0.19081927"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.81742673"
                        y3="-2.17077638"
                        z3="0.71884999"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.78116573"
                        y3="-2.13493657"
                        z3="-1.06435457"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.2125142"
                        y3="1.46017383"
                        z3="-0.15308969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13NO/c1-10(16-17)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,17H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,13,9,8,3,16,10,6,4,7,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s4;s3;s5s6;s4;s5;s8;s6;s7;s9s10;s11;s12s14;s2s10;s16;s3;s3;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;s1;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H13NO)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="O"
                        id="a1"
                        x3="5.79389"
                        y3="0.56192"
                        z3="-0.16234"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.36676"
                        y3="0.89864"
                        z3="-0.12506"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.30351"
                        y3="-1.81263"
                        z3="-0.04846"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.15279"
                        y3="-0.81193"
                        z3="-0.05643"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.66534"
                        y3="0.51915"
                        z3="-0.02002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.53526"
                        y3="-0.91444"
                        z3="-0.00397"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.13704"
                        y3="0.45855"
                        z3="0.01242"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.22957"
                        y3="-1.04965"
                        z3="-0.09239"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.22681"
                        y3="1.61805"
                        z3="-0.01997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.13753"
                        y3="0.04949"
                        z3="-0.0926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.89672"
                        y3="-1.26235"
                        z3="0.02041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.10662"
                        y3="1.48618"
                        z3="0.05322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.61197"
                        y3="1.37875"
                        z3="-0.05581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.86899"
                        y3="-0.23068"
                        z3="0.0613"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.47512"
                        y3="1.13124"
                        z3="0.07749"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60767"
                        y3="-0.1885"
                        z3="-0.13003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.15087"
                        y3="-1.60252"
                        z3="-0.16885"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.25659"
                        y3="-2.49075"
                        z3="0.82649"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.29691"
                        y3="-2.45864"
                        z3="-0.94858"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.60683"
                        y3="-2.07727"
                        z3="-0.12006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.15006"
                        y3="2.64664"
                        z3="0.00762"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.20937"
                        y3="-2.31305"
                        z3="0.0081"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.80896"
                        y3="2.54079"
                        z3="0.06594"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3195"
                        y3="2.21286"
                        z3="-0.05631"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.93434"
                        y3="-0.4866"
                        z3="0.0806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.24057"
                        y3="1.91478"
                        z3="0.10911"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.24956"
                        y3="-1.59438"
                        z3="-0.19082"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.81743"
                        y3="-2.17078"
                        z3="0.71885"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.78117"
                        y3="-2.13494"
                        z3="-1.06435"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.21251"
                        y3="1.46017"
                        z3="-0.15309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C15H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H13NO/c1-10(16-17)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,17H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,13,9,8,3,16,10,6,4,7,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s4;s3;s5s6;s4;s5;s8;s6;s7;s9s10;s11;s12s14;s2s10;s16;s3;s3;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;s1;/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-21214.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=000267861-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000143 0.000042 0.007189 0.001564</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">-3.371719e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1055.8740943849</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="O"
                                 id="a1"
                                 x3="5.793891"
                                 y3="0.561924"
                                 z3="-0.16234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.366764"
                                 y3="0.898636"
                                 z3="-0.12506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.303512"
                                 y3="-1.812625"
                                 z3="-0.048463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.152794"
                                 y3="-0.811925"
                                 z3="-0.056432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.665341"
                                 y3="0.519145"
                                 z3="-0.020023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.535258"
                                 y3="-0.914443"
                                 z3="-0.00397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.137035"
                                 y3="0.458548"
                                 z3="0.012419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.229569"
                                 y3="-1.049647"
                                 z3="-0.092386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.226808"
                                 y3="1.618053"
                                 z3="-0.019966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.13753"
                                 y3="0.049487"
                                 z3="-0.092597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.896716"
                                 y3="-1.262349"
                                 z3="0.020407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.106619"
                                 y3="1.486178"
                                 z3="0.053218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.611974"
                                 y3="1.378752"
                                 z3="-0.055812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.868991"
                                 y3="-0.230684"
                                 z3="0.061303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.475116"
                                 y3="1.13124"
                                 z3="0.077487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.607667"
                                 y3="-0.188501"
                                 z3="-0.130034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.150869"
                                 y3="-1.602518"
                                 z3="-0.16885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.256592"
                                 y3="-2.490749"
                                 z3="0.826491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.296912"
                                 y3="-2.458637"
                                 z3="-0.948584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.606828"
                                 y3="-2.077267"
                                 z3="-0.12006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.150059"
                                 y3="2.646636"
                                 z3="0.007621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.209369"
                                 y3="-2.313054"
                                 z3="0.008102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.808955"
                                 y3="2.540794"
                                 z3="0.065944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.319502"
                                 y3="2.212857"
                                 z3="-0.056314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.934335"
                                 y3="-0.486604"
                                 z3="0.0806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.240566"
                                 y3="1.914777"
                                 z3="0.109113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.249559"
                                 y3="-1.594381"
                                 z3="-0.190819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.817427"
                                 y3="-2.170776"
                                 z3="0.71885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.781166"
                                 y3="-2.134937"
                                 z3="-1.064355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.212514"
                                 y3="1.460174"
                                 z3="-0.15309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO/c1-10(16-17)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,17H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,13,9,8,3,16,10,6,4,7,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s4;s3;s5s6;s4;s5;s8;s6;s7;s9s10;s11;s12s14;s2s10;s16;s3;s3;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.466784 0.000000 7.484957 6.285605 0.000000 6.104240 4.832922 1.524997 0.000000 6.460941 5.047487 2.417689 1.426807 0.000000 8.460465 7.137214 1.525093 2.385246 2.356273 0.000000 7.933525 6.520121 2.420061 2.357128 1.473298 1.429669 0.000000 4.840980 3.693084 2.645858 1.403115 2.461103 3.768291 3.690482 0.000000 5.668165 4.203313 3.756627 2.459720 1.415461 3.747372 2.633107 2.850859 0.000000 3.692754 2.385706 3.912822 2.447228 2.842874 4.771998 4.295377 1.425654 2.473163 0.000000 9.862517 8.542606 2.651840 3.771702 3.690141 1.405418 2.461306 5.131936 5.030089 6.176229 0.000000 8.950966 7.498563 3.760802 3.744113 2.626853 2.468341 1.413429 5.025349 3.336837 5.439342 2.860023 0.000000 4.262275 2.797173 4.322615 2.813089 2.434413 4.739300 3.860894 2.458596 1.406142 1.429863 6.109574 4.721075 0.000000 10.694639 9.306410 3.902208 4.753337 4.270776 2.432714 2.817980 6.155222 5.421402 7.013809 1.418211 2.460414 6.678840 0.000000 10.287572 8.847258 4.329120 4.740917 3.859865 2.820373 2.433798 6.109710 4.728062 6.702701 2.463143 1.413985 6.093578 1.417828 0.000000 2.311657 1.325941 5.173404 3.812498 4.332605 6.186955 5.782782 2.529494 3.834835 1.489746 7.582318 6.922411 2.538618 8.478922 8.192445 0.000000 2.717420 2.510836 5.459754 4.377121 5.264929 6.723461 6.619561 2.974140 5.078632 2.605469 8.056994 7.890532 3.917491 9.126487 9.052167 1.515262 0.000000 7.746348 6.634419 1.107970 2.194624 3.182079 2.193033 3.183747 3.016970 4.449631 4.337924 3.021422 4.453819 4.896955 4.329299 4.902929 5.465922 5.569586 0.000000 7.747352 6.635262 1.107968 2.194676 3.182498 2.193247 3.184227 3.016858 4.450107 4.338063 3.021428 4.454235 4.897368 4.329364 4.903164 5.466117 5.569492 1.775823 0.000000 4.949607 4.058728 2.923224 2.168273 3.451683 4.303779 4.523762 1.095031 3.945867 2.192141 5.565323 5.911408 3.456620 6.736393 6.879214 2.751526 2.588419 3.044027 3.043616 0.000000 6.301226 4.845080 4.606366 3.459155 2.189177 4.286093 2.955643 3.946629 1.095798 3.462411 5.414588 3.176474 2.171708 5.527221 4.583386 4.709295 6.048507 5.318617 5.319155 5.041648 0.000000 10.409599 9.158752 2.949175 4.325893 4.536769 2.181492 3.460688 5.584652 5.927399 6.773099 1.096305 3.956293 6.893588 2.184993 3.455227 8.101781 8.392244 3.069239 3.069014 5.822385 6.409097 0.000000 8.830459 7.363702 4.607787 4.279123 2.947802 3.466765 2.188627 5.406109 3.174065 5.540709 3.955906 1.095893 4.572721 3.453239 2.182445 6.975708 8.103167 5.320215 5.320700 6.392200 2.661641 5.052162 0.000000 3.848142 2.433759 5.415791 3.906604 3.432093 5.775071 4.789890 3.439940 2.175886 2.171313 7.122100 5.475660 1.093767 7.593363 6.881470 2.726045 4.233634 5.974253 5.974734 4.349383 2.508183 7.944443 5.140385 0.000000 11.777509 10.395856 4.818663 5.792308 5.365068 3.426941 3.913751 7.188078 6.511480 8.091501 2.181122 3.447984 7.774634 1.095822 2.178704 9.548981 10.149819 5.143368 5.143328 7.709709 6.578782 2.513301 4.351247 8.685140 0.000000 11.120393 9.663755 5.423905 5.774750 4.785097 3.916116 3.429556 7.119765 5.476941 7.612903 3.450787 2.177281 6.875451 2.177925 1.095830 9.097923 10.032332 5.982921 5.983133 7.929422 5.143849 4.352944 2.511273 7.567750 2.499752 0.000000 2.224131 2.645522 6.558249 5.460377 6.283487 7.816688 7.669263 4.057924 5.964642 3.520891 9.154737 8.909271 4.699976 10.213143 10.102985 2.162407 1.098940 6.645931 6.646610 3.675279 6.868878 9.488276 9.061195 4.806078 11.241900 11.065571 0.000000 3.485765 3.230363 5.190478 4.267340 5.279850 6.515938 6.547366 2.934628 5.271965 2.900012 7.798786 7.858676 4.250091 8.924695 8.948795 2.166568 1.105492 5.085237 5.386990 2.366276 6.281262 8.059458 8.156845 4.696903 9.916686 9.955439 1.791851 0.000000 3.483928 3.229205 5.195178 4.271102 5.282632 6.520064 6.550627 2.938235 5.273438 2.901303 7.803076 7.861490 4.250713 8.928522 8.951978 2.166026 1.105477 5.392672 5.089701 2.371237 6.282285 8.064151 8.159028 4.696373 9.920629 9.958356 1.792050 1.783934 0.000000 0.991052 1.929483 8.198342 6.759358 6.943208 9.065570 8.411041 5.579662 5.989267 4.312678 10.470853 9.321453 4.602289 11.211812 10.695176 3.082838 3.691979 8.506287 8.507724 5.807489 6.474246 11.085075 9.088598 3.966288 12.304085 11.465097 3.202969 4.436273 4.434713 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H13NO</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="O"
                                 id="a1"
                                 x3="5.645255"
                                 y3="-0.552052"
                                 z3="-0.001949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.219045"
                                 y3="-0.894659"
                                 z3="-0.00081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.462603"
                                 y3="1.793779"
                                 z3="-0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.307898"
                                 y3="0.797651"
                                 z3="0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.815665"
                                 y3="-0.535747"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.69134"
                                 y3="0.890389"
                                 z3="-0.000486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.287953"
                                 y3="-0.481192"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.073936"
                                 y3="1.041097"
                                 z3="0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.080761"
                                 y3="-1.631168"
                                 z3="0.000731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.986177"
                                 y3="-0.054487"
                                 z3="0.001009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.054419"
                                 y3="1.232758"
                                 z3="-0.000732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.253982"
                                 y3="-1.512971"
                                 z3="0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.465389"
                                 y3="-1.386135"
                                 z3="0.000925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.023124"
                                 y3="0.196932"
                                 z3="-0.000442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.624124"
                                 y3="-1.163595"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.455795"
                                 y3="0.189576"
                                 z3="0.000906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.993922"
                                 y3="1.606064"
                                 z3="0.001038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.438099"
                                 y3="2.455511"
                                 z3="-0.88884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.438473"
                                 y3="2.456611"
                                 z3="0.886983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.447499"
                                 y3="2.070438"
                                 z3="0.000622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.292404"
                                 y3="-2.661469"
                                 z3="0.000872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.371028"
                                 y3="2.28235"
                                 z3="-0.00105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.952352"
                                 y3="-2.566537"
                                 z3="0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.176168"
                                 y3="-2.217472"
                                 z3="0.00111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.089674"
                                 y3="0.448519"
                                 z3="-0.000551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.386868"
                                 y3="-1.950402"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.092853"
                                 y3="1.602388"
                                 z3="-0.001567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.638329"
                                 y3="2.156309"
                                 z3="-0.889409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.64221"
                                 y3="2.153851"
                                 z3="0.894519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.067249"
                                 y3="-1.448769"
                                 z3="-0.003813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO/c1-10(16-17)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,17H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,13,9,8,3,16,10,6,4,7,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s4;s3;s5s6;s4;s5;s8;s6;s7;s9s10;s11;s12s14;s2s10;s16;s3;s3;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6763181 0.2064469 0.1842377</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= 8256 NPrTT= 42591 LenC2= 7312 LenP2D= 24393.</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= 196 RedAO= T EigKep= 3.28D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30.</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">-708.172543283743</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.236726622473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064183338730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.332157388951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095430766478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.008032937654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.324124451297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.371901097319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.363868159665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.401840001837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029938904519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403072346418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001232344580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403137421336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065074918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403155651297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018229961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188051046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032399750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403186331323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001719723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188483078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002151755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188468908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188506381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188509288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188509527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188509542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-708.403188509544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-708.403188510</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">7.048225050473e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.760119174795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.291019386853e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   939524096 MDV=   753017092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017092 LenY=   752978235</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=  19306 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523596 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=190202029.</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= 19306 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 1.09D+03 2.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.91D+02 3.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 7.87D-01 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 3.56D-04 2.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 7.72D-08 2.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 7.40D-12 2.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.48D-15 4.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 446 with 93 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 195.74 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">341.282 -8.787 171.793 -0.014 0.004 74.132</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">648.846 -39.673 379.457 -0.061 0.017 116.350</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">PT1739.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 02:53:35 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.79822 -14.04273 -9.94667 -9.92045 -9.91400 -9.91393 -9.91245 -9.91217 -9.91179 -9.90804 -9.90711 -9.90684 -9.90670 -9.90652 -9.90622 -9.90231 -9.89534 -0.97646 -0.81272 -0.80147 -0.76465 -0.72561 -0.69770 -0.67627 -0.65956 -0.64632 -0.62372 -0.58248 -0.54245 -0.52713 -0.52223 -0.49443 -0.46489 -0.44502 -0.43151 -0.42073 -0.40282 -0.40257 -0.39853 -0.39187 -0.38853 -0.37905 -0.37159 -0.36066 -0.35256 -0.33448 -0.33231 -0.32519 -0.31555 -0.31536 -0.31163 -0.29354 -0.29151 -0.26384 -0.22747 -0.22617 -0.22301 -0.21922 -0.18522</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07948 -0.04608 -0.03388 -0.02664 0.02073 0.02238 0.07229 0.08001 0.08473 0.09470 0.10496 0.10702 0.12365 0.12814 0.13305 0.13854 0.14262 0.14773 0.15855 0.17062 0.17797 0.17972 0.19190 0.20312 0.21129 0.21734 0.22437 0.22876 0.23845 0.25180 0.25374 0.26472 0.26687 0.26902 0.27580 0.29017 0.29991 0.30110 0.30519 0.32032 0.32401 0.33081 0.34311 0.34588 0.34625 0.35957 0.36340 0.36447 0.37266 0.37872 0.38992 0.39725 0.40756 0.41027 0.41415 0.41935 0.42116 0.42759 0.44266 0.44749 0.45206 0.45920 0.47422 0.47604 0.49255 0.50239 0.51631 0.52712 0.52982 0.54694 0.55127 0.56826 0.58390 0.59498 0.60211 0.61011 0.61401 0.63758 0.64655 0.65978 0.67765 0.68051 0.70648 0.72388 0.75617 0.76576 0.79901 0.83328 0.84653 0.87284 0.89193 0.91553 0.92482 0.93738 0.94622 0.95591 0.97679 0.98771 1.00868 1.01866 1.07028 1.07312 1.08943 1.10200 1.10252 1.14661 1.16163 1.18302 1.20033 1.21350 1.22887 1.25508 1.27848 1.32397 1.37222 1.40870 1.44560 1.47043 1.47607 1.64002 22.27956 22.45234 22.51991 22.56277 22.58024 22.61718 22.62918 22.64540 22.66018 22.69163 22.70826 22.73942 22.76385 22.79383 22.82263 31.48984 41.45083</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.435574 -0.110612 -0.704069 0.290379 0.182692 0.276841 0.185882 -0.584679 -0.399237 0.372608 -0.423861 -0.394525 -0.382674 -0.236831 -0.235652 0.087903 -0.806104 0.245021 0.245007 0.252018 0.238697 0.241001 0.239591 0.270609 0.225565 0.226034 0.286397 0.238862 0.238946 0.369763</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.065811 -0.110612 -0.214041 0.290379 0.182692 0.276841 0.185882 -0.332661 -0.160539 0.372608 -0.182860 -0.154933 -0.112065 -0.011266 -0.009618 0.087903 -0.041898</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.12728372e-01 3.82061854e-01 -7.76457934e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.41281513e+02 -8.78687320e+00 1.71792646e+02 -1.42220694e-02 4.22033451e-03 7.41323762e+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">-0.0010 -0.0004 0.0007 2.6968 3.4722 11.0821 34.7550 51.4498 112.1794</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">34.6027 51.4492 112.1790 128.1446 149.7464 152.0043 220.0520 238.6004 255.9797 260.7491 327.6749 352.0279 410.2693 414.7517 427.6833 436.9462 478.3605 487.0861 516.9104 538.2221 546.8288 613.9269 630.5590 642.4947 712.2327 715.0973 745.9263 747.7059 782.1589 817.3604 851.5913 856.6284 869.3468 888.4010 913.2756 939.2544 968.6776 977.8613 986.5149 989.5605 995.8936 1024.9688 1037.3210 1079.0653 1100.3267 1130.3205 1132.9016 1168.0000 1175.7515 1188.6471 1203.4507 1241.5770 1259.8252 1297.2355 1306.3395 1346.7717 1365.9862 1385.5007 1391.0275 1425.9457 1442.3563 1449.8168 1460.5593 1462.8401 1483.2266 1494.7658 1558.8543 1590.5396 1591.0390 1620.5977 1624.8897 2981.6922 2990.3216 3025.5623 3067.3709 3121.0643 3128.2825 3132.3887 3132.9245 3142.1699 3143.8939 3160.8752 3168.2651 3572.8860</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.0311 4.7469 5.3254 3.8476 4.4211 1.0765 4.6939 2.2228 5.7126 5.9656 4.2180 3.9877 2.0117 4.1911 1.6589 2.8589 6.3972 2.3716 4.0738 3.1149 6.0465 2.9466 6.4907 6.0477 2.8191 4.3555 1.5989 5.2762 2.3075 4.4305 6.4013 1.4640 1.4020 1.4365 4.4765 1.5421 1.8768 2.0646 1.3414 1.3590 6.4153 2.1399 1.5901 2.0336 2.0167 1.7752 1.1483 1.1817 1.5693 1.8230 1.8270 1.6593 1.5973 1.4510 1.8355 3.1738 4.4632 1.6786 2.5293 1.1781 4.2758 2.5852 2.1090 1.2453 1.0475 3.5164 5.4394 7.0960 6.6369 7.2638 7.0067 1.0608 1.0388 1.0993 1.0975 1.0855 1.0894 1.0965 1.0898 1.0947 1.0908 1.1003 1.0949 1.0673</array>
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                        id="a2"
                        x3="4.366764"
                        y3="0.898636"
                        z3="-0.12506"/>
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                        x3="-1.303512"
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                        z3="-0.048463"/>
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                        id="a4"
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                        z3="-0.056432"/>
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                        id="a5"
                        x3="-0.665341"
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                        z3="-0.020023"/>
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                        x3="-2.535258"
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                        z3="-0.00397"/>
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                        z3="-0.092386"/>
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                        y3="1.618053"
                        z3="-0.019966"/>
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                        x3="2.13753"
                        y3="0.049487"
                        z3="-0.092597"/>
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                        id="a11"
                        x3="-3.896716"
                        y3="-1.262349"
                        z3="0.020407"/>
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                        id="a12"
                        x3="-3.106619"
                        y3="1.486178"
                        z3="0.053218"/>
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                        id="a13"
                        x3="1.611974"
                        y3="1.378752"
                        z3="-0.055812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.868991"
                        y3="-0.230684"
                        z3="0.061303"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.475116"
                        y3="1.13124"
                        z3="0.077487"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.607667"
                        y3="-0.188501"
                        z3="-0.130034"/>
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                        id="a17"
                        x3="4.150869"
                        y3="-1.602518"
                        z3="-0.16885"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.256592"
                        y3="-2.490749"
                        z3="0.826491"/>
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                        id="a19"
                        x3="-1.296912"
                        y3="-2.458637"
                        z3="-0.948584"/>
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                        id="a20"
                        x3="1.606828"
                        y3="-2.077267"
                        z3="-0.12006"/>
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                        id="a21"
                        x3="-0.150059"
                        y3="2.646636"
                        z3="0.007621"/>
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                        id="a22"
                        x3="-4.209369"
                        y3="-2.313054"
                        z3="0.008102"/>
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                        id="a23"
                        x3="-2.808955"
                        y3="2.540794"
                        z3="0.065944"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.319502"
                        y3="2.212857"
                        z3="-0.056314"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.934335"
                        y3="-0.486604"
                        z3="0.0806"/>
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                        id="a26"
                        x3="-5.240566"
                        y3="1.914777"
                        z3="0.109113"/>
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                        id="a27"
                        x3="5.249559"
                        y3="-1.594381"
                        z3="-0.190819"/>
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                        id="a28"
                        x3="3.817427"
                        y3="-2.170776"
                        z3="0.71885"/>
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                        id="a29"
                        x3="3.781166"
                        y3="-2.134937"
                        z3="-1.064355"/>
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                        id="a30"
                        x3="6.212514"
                        y3="1.460174"
                        z3="-0.15309"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13NO/c1-10(16-17)11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,17H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,11,12,13,9,8,3,16,10,6,4,7,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s4;s3;s5s6;s4;s5;s8;s6;s7;s9s10;s11;s12s14;s2s10;s16;s3;s3;s8;s9;s11;s12;s13;s14;s15;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
