<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000137578</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.4060"
                        y3="-2.3735"
                        z3="-0.0846"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.4053"
                        y3="-2.3735"
                        z3="0.0850"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.4050"
                        y3="2.3738"
                        z3="-0.0867"/>
                  <atom elementType="F" id="a4" x3="4.4044" y3="2.3738" z3="0.0872"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.7198"
                        y3="-2.3738"
                        z3="0.3321"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.7193"
                        y3="-2.3738"
                        z3="-0.3326"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-1.7186"
                        y3="2.3733"
                        z3="0.3297"/>
                  <atom elementType="F"
                        id="a8"
                        x3="1.7182"
                        y3="2.3734"
                        z3="-0.3303"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.3017"
                        y3="-0.0005"
                        z3="0.5489"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.3013"
                        y3="-0.0005"
                        z3="-0.5500"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.4408"
                        y3="0.0002"
                        z3="-0.0918"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4401"
                        y3="0.0002"
                        z3="0.0922"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6839"
                        y3="-0.0004"
                        z3="0.3361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6903"
                        y3="-0.0004"
                        z3="-0.3357"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.7521"
                        y3="-1.2077"
                        z3="0.0159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7514"
                        y3="-1.2078"
                        z3="-0.0158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7512"
                        y3="1.2081"
                        z3="0.0142"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.7506"
                        y3="1.2081"
                        z3="-0.0141"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3736"
                        y3="-1.2082"
                        z3="0.2299"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.3731"
                        y3="-1.2082"
                        z3="-0.2302"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.3728"
                        y3="1.2079"
                        z3="0.2284"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.3722"
                        y3="1.2079"
                        z3="-0.2287"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.9144"
                        y3="0.0008"
                        z3="-0.3219"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.9136"
                        y3="0.0008"
                        z3="0.3229"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.4438"
                        y3="0.0057"
                        z3="0.6359"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.2257"
                        y3="0.8777"
                        z3="-0.8995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.2280"
                        y3="-0.8805"
                        z3="-0.8916"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.3862"
                        y3="0.8782"
                        z3="-0.1312"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.1254"
                        y3="0.0046"
                        z3="1.3967"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.3862"
                        y3="-0.8800"
                        z3="-0.1248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
               </bondArray>
               <formula concise="C 14 H 6 F 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.1504255999998</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/C14H6F8N2/c1-3-5(15)9(19)13(10(20)6(3)16)23-24-14-11(21)7(17)4(2)8(18)12(14)22/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,12,15,17,16,18,19,21,20,22,13,14,1,3,2,4,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:30FFFFFFFFN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;;;s9;s10;s1s11;s2s12;s3s11;s4s12;s5s13s15;s6s14s16;s7s13s17;s8s14s18;s11;s12;s23;s23;s23;s24;s24;s24;/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-13307.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=000137578.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000137578</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">19 19 19 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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">1 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">15 16 17 18 19 20 21 22 10 13 14 15 17 23 16 18 24 19 21 20 22 19 20 21 22 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3404 1.3404 1.3403 1.3404 1.3403 1.3404 1.3403 1.3403 1.2535 1.3985 1.4054 1.3946 1.3949 1.4915 1.3947 1.3949 1.4915 1.3949 1.3951 1.3914 1.3916 1.395 1.3949 1.3949 1.395 1.0944 1.0952 1.0953 1.0952 1.0945 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">10 9 15 15 17 16 16 18 9 9 19 10 10 20 1 1 11 2 2 12 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 11 11 11 25 25 26 12 12 12 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">13 14 17 23 23 18 24 24 19 21 21 20 22 22 11 19 19 12 20 20 11 21 21 12 22 22 13 15 15 14 16 16 13 17 17 14 18 18 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">110.0025 109.9843 119.9998 120.012 119.9882 120.0021 120.0116 119.9863 120.0139 119.9918 119.9943 119.7669 119.7412 120.4918 120.4367 119.5538 120.0094 120.4333 119.5618 120.0049 120.4136 119.5833 120.003 120.4132 119.5856 120.0012 120.3975 119.6052 119.9974 120.6432 119.6022 119.7546 120.4139 119.5902 119.9959 120.6721 119.5824 119.7454 110.0555 111.2551 111.2736 108.6923 108.6829 106.7713 111.2553 110.0563 111.2692 108.6938 106.7736 108.6825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">13 10 10 9 9 17 17 23 23 15 15 23 23 15 15 15 17 17 17 18 18 24 24 16 16 24 24 16 16 16 18 18 18 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 1 1 11 11 2 2 12 12 3 3 11 11 4 4 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">10 13 13 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 16 16 16 16 18 18 18 18 24 24 24 24 24 24 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">14 19 21 20 22 1 19 1 19 3 21 3 21 25 26 27 25 26 27 2 20 2 20 4 22 4 22 28 29 30 28 29 30 5 15 5 15 7 17 7 17 6 16 6 16 8 18 8 18 5 13 5 13 6 14 6 14 7 13 7 13 8 14 8 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">179.9913 90.0008 -89.9217 89.9942 -89.9144 -179.9998 0.0126 -0.071 179.9414 -179.9335 -0.0227 0.1376 -179.9515 90.2571 -149.2068 -30.2791 -89.814 30.722 149.6497 -179.9998 0.0039 -0.0691 179.9346 -179.9392 -0.0126 0.1301 -179.9433 149.2499 -90.2115 30.3221 -30.8194 89.7192 -149.7472 0.0763 -179.9171 179.9988 0.0054 -0.1059 179.907 179.9716 -0.0155 0.0824 -179.9181 179.9904 -0.0102 -0.1193 179.9095 179.9727 0.0015 0.015 -179.9916 -179.9973 -0.0039 0.0106 -179.9889 -179.9932 0.0074 -0.0515 179.9358 -179.9631 0.0242 -0.0344 179.9371 -179.9616 0.0099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</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= 12246 NPrTT= 65502 LenC2= 9672 LenP2D= 30784.</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= 252 RedAO= T EigKep= 1.47D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 30 out of a maximum of 156</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">0.00419 0.00874 0.00877 0.00884 0.01546 0.01613 0.01851 0.02036 0.02100 0.02128 0.02147 0.02156 0.02156 0.02158 0.02159 0.02161 0.02165 0.02171 0.02193 0.02232 0.02233 0.02621 0.07156 0.07273 0.07405 0.07414 0.10088 0.14867 0.15817 0.15996 0.16001 0.16002 0.16095 0.18470 0.19721 0.22643 0.23596 0.24023 0.24750 0.24970 0.24981 0.24998 0.24999 0.25000 0.25001 0.25010 0.25036 0.25052 0.25141 0.25376 0.25400 0.26776 0.32546 0.33106 0.33340 0.34212 0.34215 0.34227 0.34295 0.34352 0.34622 0.35441 0.42559 0.42756 0.42827 0.43476 0.44486 0.45118 0.45814 0.46136 0.46478 0.46509 0.46835 0.47516 0.47648 0.50466 0.52156 0.56934 0.57117 0.57128 0.57158 0.57179 0.57675 1.24931</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.04628502D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00237940 0.00000487 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000184 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">2.64359 2.64380 2.64146 2.64137 2.62030 2.62012 2.61945 2.61911 2.47837 2.68185 2.68208 2.66699 2.66671 2.85248 2.66719 2.66640 2.85265 2.69980 2.69701 2.70010 2.69723 2.65654 2.65661 2.65316 2.65319 2.09073 2.08155 2.08124 2.08137 2.09071 2.08115 2.00366 2.00561 2.02155 2.13231 2.12928 2.02178 2.13155 2.12985 2.23682 2.01481 2.02941 2.23896 2.01279 2.02943 2.06942 2.06522 2.14854 2.06916 2.06551 2.14851 2.07496 2.07088 2.13735 2.07524 2.07075 2.13720 2.11745 2.05654 2.10805 2.11774 2.05648 2.10784 2.08887 2.07287 2.12125 2.08922 2.07246 2.12136 1.93122 1.93400 1.93603 1.87574 1.87619 1.90874 1.93477 1.93023 1.93519 1.87609 1.90935 1.87633 -3.06421 0.38714 -2.82817 0.37158 -2.84133 3.12912 -0.01304 -0.00285 3.13818 3.13802 -0.00447 -0.01318 3.12751 1.57816 -2.62616 -0.50257 -1.55321 0.52565 2.64923 3.12380 -0.01976 -0.02013 3.11948 -3.13864 0.00271 0.00530 -3.13654 2.62160 -1.58244 0.49728 -0.52248 1.55667 -2.64680 -0.02397 3.06515 -3.09132 -0.00220 0.07072 -3.09174 -3.13551 -0.01478 -0.02124 3.06821 -3.09093 -0.00149 0.06615 -3.09418 -3.13787 -0.01501 -0.03465 -3.12555 3.10750 0.01660 -0.03279 -3.12402 3.11077 0.01954 -0.00288 -3.12379 3.13961 0.01870 -0.00405 -3.12708 3.13779 0.01476</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">-0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00008 -0.00006 -0.00009 0.00014 -0.00007 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00009 -0.00003 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00018 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00006 0.00004 -0.00011 0.00007 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00007 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00009 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">0.00008 0.00007 0.00010 0.00011 -0.00010 -0.00004 -0.00009 -0.00001 0.00006 0.00034 0.00030 0.00002 -0.00006 0.00007 0.00004 -0.00005 0.00011 0.00000 0.00010 -0.00005 0.00000 -0.00002 -0.00001 0.00012 0.00011 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00029 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00018 -0.00027 0.00015 -0.00028 0.00003 0.00025 -0.00007 -0.00003 0.00010 -0.00007 0.00000 0.00007 0.00000 -0.00006 0.00006 -0.00002 -0.00003 0.00005 0.00016 -0.00003 -0.00013 0.00010 0.00006 -0.00018 0.00023 -0.00008 -0.00015 0.00018 0.00002 -0.00020 -0.00012 -0.00004 -0.00005 0.00014 0.00012 -0.00003 -0.00011 0.00004 -0.00012 0.00006 0.00010 0.00005 -0.00077 -0.00215 -0.00113 0.00181 0.00180 -0.00033 -0.00008 0.00021 0.00045 0.00025 0.00008 -0.00028 -0.00046 -0.00030 -0.00023 -0.00033 0.00027 0.00035 0.00024 -0.00035 -0.00012 0.00020 0.00043 0.00005 -0.00019 -0.00050 -0.00074 -0.00040 -0.00037 -0.00036 0.00018 0.00021 0.00022 0.00104 0.00104 0.00003 0.00003 -0.00110 -0.00093 -0.00020 -0.00003 0.00048 -0.00001 0.00049 0.00001 -0.00015 -0.00028 -0.00018 -0.00030 0.00028 0.00027 0.00004 0.00003 -0.00003 0.00044 -0.00026 0.00021 -0.00003 -0.00020 0.00015 -0.00003 0.00005 0.00017 0.00029 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">-0.00006 -0.00005 -0.00005 -0.00005 0.00000 0.00004 -0.00014 -0.00009 -0.00004 0.00025 -0.00002 0.00003 -0.00004 -0.00005 0.00002 0.00005 -0.00012 -0.00004 -0.00024 -0.00019 -0.00027 0.00004 0.00003 -0.00003 -0.00004 0.00003 -0.00003 -0.00004 0.00001 -0.00002 -0.00002 -0.00011 -0.00075 0.00001 -0.00005 0.00005 -0.00005 -0.00001 0.00006 0.00011 -0.00018 0.00007 -0.00065 0.00052 0.00009 0.00001 0.00005 -0.00006 0.00007 0.00001 -0.00008 0.00005 -0.00005 0.00000 0.00005 -0.00007 0.00003 0.00022 -0.00016 -0.00003 -0.00013 0.00010 0.00004 0.00003 -0.00004 0.00000 -0.00005 0.00007 -0.00003 -0.00012 0.00009 0.00009 -0.00002 0.00001 -0.00006 -0.00002 0.00007 0.00000 -0.00003 -0.00002 -0.00001 0.00101 -0.00163 -0.00161 0.00362 0.00282 0.00064 0.00010 0.00036 -0.00018 -0.00043 -0.00006 -0.00015 0.00023 0.00010 0.00006 0.00010 -0.00020 -0.00024 -0.00020 0.00028 -0.00016 0.00009 -0.00034 -0.00028 0.00014 -0.00010 0.00033 -0.00023 -0.00024 -0.00020 -0.00043 -0.00044 -0.00040 0.00010 0.00073 0.00008 0.00072 -0.00010 -0.00070 -0.00007 -0.00068 -0.00032 -0.00024 0.00047 0.00056 0.00067 0.00016 -0.00006 -0.00058 -0.00037 -0.00099 0.00017 -0.00045 -0.00056 -0.00064 -0.00012 -0.00020 0.00014 0.00074 -0.00023 0.00037 0.00015 0.00066 -0.00027 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">0.00002 0.00002 0.00006 0.00006 -0.00010 0.00001 -0.00023 -0.00010 0.00001 0.00060 0.00029 0.00006 -0.00010 0.00002 0.00007 -0.00001 -0.00001 -0.00004 -0.00015 -0.00024 -0.00027 0.00002 0.00002 0.00008 0.00007 -0.00003 -0.00003 -0.00003 0.00000 -0.00004 -0.00002 -0.00009 -0.00104 -0.00002 -0.00006 0.00008 -0.00004 -0.00002 0.00006 0.00029 -0.00045 0.00023 -0.00094 0.00055 0.00034 -0.00006 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00005 -0.00011 0.00006 0.00003 -0.00010 0.00007 0.00038 -0.00019 -0.00016 -0.00004 0.00016 -0.00014 0.00026 -0.00012 -0.00015 0.00013 0.00009 -0.00023 -0.00024 0.00005 0.00003 0.00013 0.00013 -0.00009 -0.00013 0.00011 -0.00012 0.00003 0.00008 0.00004 0.00025 -0.00378 -0.00274 0.00543 0.00462 0.00031 0.00002 0.00057 0.00027 -0.00018 0.00002 -0.00043 -0.00023 -0.00020 -0.00016 -0.00023 0.00007 0.00011 0.00004 -0.00007 -0.00028 0.00030 0.00009 -0.00023 -0.00005 -0.00059 -0.00041 -0.00063 -0.00061 -0.00056 -0.00025 -0.00023 -0.00018 0.00114 0.00177 0.00011 0.00075 -0.00119 -0.00163 -0.00027 -0.00071 0.00016 -0.00024 0.00096 0.00056 0.00052 -0.00012 -0.00024 -0.00088 -0.00009 -0.00072 0.00021 -0.00042 -0.00059 -0.00020 -0.00038 0.00001 0.00011 0.00054 -0.00009 0.00034 0.00020 0.00083 0.00002 0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">2.64360 2.64382 2.64152 2.64143 2.62020 2.62013 2.61922 2.61901 2.47839 2.68245 2.68237 2.66705 2.66661 2.85250 2.66726 2.66639 2.85265 2.69976 2.69686 2.69985 2.69696 2.65657 2.65663 2.65324 2.65325 2.09070 2.08152 2.08121 2.08137 2.09067 2.08112 2.00356 2.00457 2.02153 2.13225 2.12936 2.02173 2.13154 2.12991 2.23711 2.01435 2.02963 2.23802 2.01334 2.02977 2.06936 2.06524 2.14858 2.06917 2.06552 2.14849 2.07501 2.07077 2.13741 2.07527 2.07064 2.13728 2.11783 2.05635 2.10789 2.11770 2.05664 2.10770 2.08913 2.07276 2.12110 2.08935 2.07255 2.12113 1.93098 1.93405 1.93607 1.87587 1.87632 1.90864 1.93463 1.93034 1.93507 1.87612 1.90943 1.87637 -3.06396 0.38337 -2.83090 0.37701 -2.83671 3.12943 -0.01302 -0.00229 3.13845 3.13784 -0.00445 -0.01362 3.12728 1.57796 -2.62633 -0.50280 -1.55314 0.52575 2.64928 3.12373 -0.02004 -0.01984 3.11957 -3.13887 0.00266 0.00470 -3.13695 2.62097 -1.58305 0.49672 -0.52273 1.55644 -2.64698 -0.02283 3.06692 -3.09121 -0.00146 0.06952 -3.09338 -3.13578 -0.01549 -0.02108 3.06796 -3.08997 -0.00093 0.06667 -3.09430 -3.13811 -0.01589 -0.03474 -3.12627 3.10771 0.01617 -0.03338 -3.12422 3.11039 0.01955 -0.00276 -3.12324 3.13953 0.01904 -0.00385 -3.12625 3.13781 0.01540</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">0.000180 0.000031 0.008331 0.002380</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">-5.962974e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">15 16 17 18 19 20 21 22 10 13 14 15 17 23 16 18 24 19 21 20 22 19 20 21 22 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3989 1.399 1.3978 1.3978 1.3866 1.3865 1.3862 1.386 1.3115 1.4192 1.4193 1.4113 1.4112 1.5095 1.4114 1.411 1.5096 1.4287 1.4272 1.4288 1.4273 1.4058 1.4058 1.404 1.404 1.1064 1.1015 1.1013 1.1014 1.1064 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">10 9 15 15 17 16 16 18 9 9 19 10 10 20 1 1 11 2 2 12 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 11 11 11 25 25 26 12 12 12 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">13 14 17 23 23 18 24 24 19 21 21 20 22 22 11 19 19 12 20 20 11 21 21 12 22 22 13 15 15 14 16 16 13 17 17 14 18 18 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">114.801 114.9132 115.8263 122.1724 121.9989 115.8394 122.129 122.0315 128.1603 115.4399 116.2765 128.2827 115.3243 116.2777 118.5692 118.3284 123.1024 118.5544 118.3451 123.1004 118.8862 118.6526 122.4612 118.9023 118.645 122.4527 121.3208 117.8313 120.7824 121.3376 117.8274 120.7704 119.6837 118.7669 121.5389 119.7036 118.7431 121.5447 110.6506 110.8098 110.9266 107.472 107.4979 109.3626 110.8539 110.5938 110.8782 107.4919 109.3979 107.5057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 10 10 9 9 17 17 23 23 15 15 23 23 15 15 15 17 17 17 18 18 24 24 16 16 24 24 16 16 16 18 18 18 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 1 1 11 11 2 2 12 12 3 3 11 11 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 13 13 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 16 16 16 16 18 18 18 18 24 24 24 24 24 24 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">14 19 21 20 22 1 19 1 19 3 21 3 21 25 26 27 25 26 27 2 20 2 20 4 22 4 22 28 29 30 28 29 30 5 15 5 15 7 17 7 17 6 16 6 16 8 18 8 18 5 13 5 13 6 14 6 14 7 13 7 13 8 14 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-175.5663 22.1817 -162.0421 21.2899 -162.7963 179.2851 -0.747 -0.1635 179.8044 179.7951 -0.2563 -0.7553 179.1933 90.4222 -150.4679 -28.7953 -88.9926 30.1173 151.7899 178.9808 -1.1324 -1.1536 178.7332 -179.8307 0.1553 0.3036 -179.7105 150.2067 -90.6669 28.4923 -29.936 89.1904 -151.6504 -1.3734 175.62 -177.1196 -0.1262 4.0517 -177.1439 -179.6513 -0.8469 -1.2168 175.7953 -177.0975 -0.0854 3.7899 -177.2833 -179.7866 -0.8598 -1.9854 -179.0811 178.0466 0.9509 -1.8788 -178.9931 178.2342 1.1198 -0.1648 -178.9799 179.8865 1.0714 -0.2318 -179.1685 179.7822</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="-4.4060"
                                 y3="-2.3735"
                                 z3="-0.0846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.4053"
                                 y3="-2.3735"
                                 z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.4050"
                                 y3="2.3738"
                                 z3="-0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="4.4044" y3="2.3738" z3="0.0872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.7198"
                                 y3="-2.3738"
                                 z3="0.3321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.7193"
                                 y3="-2.3738"
                                 z3="-0.3326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.7186"
                                 y3="2.3733"
                                 z3="0.3297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="1.7182"
                                 y3="2.3734"
                                 z3="-0.3303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.3017"
                                 y3="-0.0005"
                                 z3="0.5489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.3013"
                                 y3="-0.0005"
                                 z3="-0.5500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.4408"
                                 y3="0.0002"
                                 z3="-0.0918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.4401"
                                 y3="0.0002"
                                 z3="0.0922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.6839"
                                 y3="-0.0004"
                                 z3="0.3361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6903"
                                 y3="-0.0004"
                                 z3="-0.3357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.7521"
                                 y3="-1.2077"
                                 z3="0.0159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.7514"
                                 y3="-1.2078"
                                 z3="-0.0158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7512"
                                 y3="1.2081"
                                 z3="0.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.7506"
                                 y3="1.2081"
                                 z3="-0.0141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3736"
                                 y3="-1.2082"
                                 z3="0.2299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.3731"
                                 y3="-1.2082"
                                 z3="-0.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.3728"
                                 y3="1.2079"
                                 z3="0.2284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.3722"
                                 y3="1.2079"
                                 z3="-0.2287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.9144"
                                 y3="0.0008"
                                 z3="-0.3219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.9136"
                                 y3="0.0008"
                                 z3="0.3229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.4438"
                                 y3="0.0057"
                                 z3="0.6359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.2257"
                                 y3="0.8777"
                                 z3="-0.8995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.2280"
                                 y3="-0.8805"
                                 z3="-0.8916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.3862"
                                 y3="0.8782"
                                 z3="-0.1312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.1254"
                                 y3="0.0046"
                                 z3="1.3967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.3862"
                                 y3="-0.8800"
                                 z3="-0.1248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 6 F 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.1504255999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6F8N2/c1-3-5(15)9(19)13(10(20)6(3)16)23-24-14-11(21)7(17)4(2)8(18)12(14)22/h1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,12,15,17,16,18,19,21,20,22,13,14,1,3,2,4,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:30FFFFFFFFN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;;;s9;s10;s1s11;s2s12;s3s11;s4s12;s5s13s15;s6s14s16;s7s13s17;s8s14s18;s11;s12;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4912306 0.1175894 0.0959331</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="252">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="252">1.13094 0.86133 1.02701 0.90739 1.35377 1.18858 1.39698 0.43880 0.34563 0.48720 1.13094 0.86133 1.02702 0.90730 1.35344 1.18864 1.39728 0.43886 0.34565 0.48711 1.13094 0.86133 1.02701 0.90736 1.35377 1.18866 1.39694 0.43876 0.34559 0.48717 1.13094 0.86133 1.02702 0.90729 1.35344 1.18868 1.39724 0.43885 0.34564 0.48710 1.13094 0.86132 1.02799 0.90751 1.35675 1.18189 1.39871 0.43808 0.34132 0.48424 1.13095 0.86132 1.02805 0.90742 1.35693 1.18146 1.39886 0.43806 0.34131 0.48412 1.13094 0.86132 1.02799 0.90752 1.35668 1.18193 1.39875 0.43802 0.34133 0.48425 1.13095 0.86132 1.02805 0.90742 1.35692 1.18144 1.39889 0.43802 0.34129 0.48412 1.15997 0.82992 0.91424 0.86864 0.97964 0.77744 1.09506 0.04645 0.23831 0.12774 1.15998 0.82990 0.91496 0.87323 0.97701 0.77592 1.09393 0.04834 0.23810 0.12913 1.17425 0.81402 0.74997 0.38113 0.92468 0.90263 0.81366 -0.05657 -0.13922 0.24123 1.17425 0.81402 0.74997 0.38090 0.92484 0.90257 0.81365 -0.06051 -0.13749 0.24421 1.17413 0.81388 0.75645 0.34426 0.86197 0.93492 0.87641 -0.02187 -0.05464 0.25715 1.17413 0.81388 0.75638 0.34485 0.86070 0.93605 0.87651 -0.02317 -0.05653 0.25567 1.17427 0.81395 0.76918 0.27413 0.89298 0.78458 0.89364 0.07685 0.02486 0.19032 1.17428 0.81395 0.76927 0.27519 0.89282 0.78459 0.89348 0.07901 0.02465 0.18721 1.17427 0.81395 0.76918 0.27407 0.89311 0.78445 0.89360 0.07604 0.02476 0.19032 1.17428 0.81395 0.76926 0.27527 0.89289 0.78445 0.89342 0.07803 0.02438 0.18723 1.17427 0.81395 0.77117 0.26430 0.89896 0.77177 0.90238 0.10555 0.05038 0.18511 1.17426 0.81395 0.77107 0.26116 0.89898 0.77355 0.90279 0.10623 0.05130 0.18479 1.17427 0.81395 0.77117 0.26431 0.89884 0.77189 0.90238 0.10566 0.05032 0.18512 1.17426 0.81395 0.77106 0.26127 0.89882 0.77366 0.90275 0.10629 0.05122 0.18482 1.17412 0.81434 0.72284 0.72419 0.85629 0.96407 0.94258 0.12061 0.22660 0.22872 1.17412 0.81434 0.72285 0.72427 0.85641 0.96397 0.94254 0.12352 0.22598 0.22675 0.50874 0.23732 0.50929 0.23952 0.50927 0.23947 0.50942 0.23961 0.50850 0.23683 0.50940 0.23959</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0006 0.0033 0.0556</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0557</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.3160 -151.3540 -129.9045</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0020 1.1634 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.5422 -23.4959 -2.0463 -0.0020 1.1634 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.2163 -0.0142 1.7859 0.2375 0.0787 0.5449 -0.3046 0.0218 -1.4762 -0.0359</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8718.2736 -2000.6485 -189.7927 -0.0361 32.1840 -0.0007 -0.0036 -20.0776 -0.0009 -2208.3964 -1628.3152 -330.9200 0.0257 -8.3556 -0.0148</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.312503"
                                 y3="-0.887587"
                                 z3="-2.377702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.317356"
                                 y3="-0.929829"
                                 z3="2.360581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.900825"
                                 y3="0.844521"
                                 z3="2.095695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.89691"
                                 y3="0.841366"
                                 z3="-2.098614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.611206"
                                 y3="-0.810829"
                                 z3="-2.09332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.615099"
                                 y3="-0.836293"
                                 z3="2.087881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-2.181273"
                                 y3="0.944886"
                                 z3="2.425722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="2.177423"
                                 y3="0.959434"
                                 z3="-2.416789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.409161"
                                 y3="0.142879"
                                 z3="0.516211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.408251"
                                 y3="0.153546"
                                 z3="-0.50934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.67375"
                                 y3="-0.019483"
                                 z3="-0.152169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.673935"
                                 y3="-0.03547"
                                 z3="0.144706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.78699"
                                 y3="0.100027"
                                 z3="0.178854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.786647"
                                 y3="0.09681"
                                 z3="-0.175855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.78244"
                                 y3="-0.414818"
                                 z3="-1.172499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.784571"
                                 y3="-0.440662"
                                 z3="1.163012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.077191"
                                 y3="0.432978"
                                 z3="1.043981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.075388"
                                 y3="0.42721"
                                 z3="-1.046338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.384529"
                                 y3="-0.355735"
                                 z3="-1.036189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.386412"
                                 y3="-0.374102"
                                 z3="1.032483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.685132"
                                 y3="0.484814"
                                 z3="1.219124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.682938"
                                 y3="0.487476"
                                 z3="-1.215692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.171991"
                                 y3="-0.087715"
                                 z3="-0.322788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.17241"
                                 y3="-0.090235"
                                 z3="0.318896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.558954"
                                 y3="-1.06757"
                                 z3="0.015134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.670077"
                                 y3="0.689613"
                                 z3="0.27804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.453291"
                                 y3="0.032394"
                                 z3="-1.380809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.673613"
                                 y3="-0.257718"
                                 z3="-0.647468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.551657"
                                 y3="0.864717"
                                 z3="0.729096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.456903"
                                 y3="-0.888924"
                                 z3="1.021756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 6 F 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.1504255999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6F8N2/c1-3-5(15)9(19)13(10(20)6(3)16)23-24-14-11(21)7(17)4(2)8(18)12(14)22/h1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,12,15,17,16,18,19,21,20,22,13,14,1,3,2,4,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:30FFFFFFFFN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;;;s9;s10;s1s11;s2s12;s3s11;s4s12;s5s13s15;s6s14s16;s7s13s17;s8s14s18;s11;s12;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.845180 0.000000 4.832971 9.391131 0.000000 9.374457 4.832952 10.657760 0.000000 2.717310 7.416147 5.577600 6.714562 0.000000 7.421625 2.717593 6.729224 5.577774 5.281300 0.000000 5.565338 6.763948 2.741341 8.401250 4.881522 4.207039 0.000000 6.747751 5.565240 8.395076 2.740581 4.194302 4.881895 6.515240 0.000000 4.967160 5.185785 4.812704 5.956473 3.027230 2.743456 2.725771 3.994955 0.000000 5.182688 4.969028 5.953986 4.811127 2.741755 3.030151 3.993300 2.723561 1.311499 0.000000 2.416010 9.379905 2.418875 9.804449 3.711263 6.725668 3.713215 7.281850 4.319701 5.097474 0.000000 9.372551 2.416015 9.811053 2.418892 6.716616 3.711297 7.290954 3.712636 5.099773 4.319671 9.352411 0.000000 3.726872 6.563808 3.731557 7.100067 2.454248 4.011893 2.432625 4.815860 1.419176 2.301208 2.908133 6.462436 0.000000 6.558720 3.727195 7.102204 3.731634 4.005732 2.454509 4.819941 2.432820 2.302748 1.419298 6.461487 2.908038 3.591199 0.000000 1.398925 8.851813 3.676658 8.818549 2.391442 6.319901 4.166500 6.241538 3.813369 4.280738 1.411310 8.566750 2.464354 5.680651 0.000000 8.848673 1.399040 8.829366 3.676832 6.313092 2.391342 6.253438 4.166314 4.283253 3.814365 8.570314 1.411416 5.683591 2.464375 7.919277 0.000000 3.675212 8.605759 1.397800 9.517203 4.179808 5.924773 2.401200 7.167585 3.717142 4.755006 1.411162 8.809673 2.470692 5.998800 2.391322 7.911050 0.000000 8.594064 3.675214 9.519397 1.397750 5.913228 4.180047 7.174190 2.400765 4.757477 3.716336 8.806048 1.410998 5.997968 2.470878 7.903822 2.391444 8.416294 0.000000 2.408237 7.535443 4.192977 7.455277 1.386602 5.097821 3.703749 4.944404 2.561375 2.887311 2.476911 7.163728 1.428671 4.282953 1.405783 6.549924 2.795403 6.507199 0.000000 7.534487 2.408572 7.464535 4.193295 5.093361 1.386510 4.954250 3.703981 2.889469 2.562957 7.167638 2.477010 4.286113 1.428831 6.551209 1.405816 6.513806 2.795754 5.200156 0.000000 4.179591 7.234569 2.409784 8.283832 3.715413 4.581708 1.386152 6.090121 2.406461 3.558981 2.467663 7.455262 1.427194 4.700354 2.780878 6.535803 1.403990 7.130237 2.425556 5.147148 0.000000 7.223383 4.179689 8.282888 2.409659 4.571159 3.715675 6.093412 1.385974 3.560802 2.405128 7.450433 2.467432 4.698418 1.427311 6.528179 2.780876 7.128003 1.404005 5.140278 2.425806 5.894448 0.000000 2.884469 10.859836 2.886865 11.248880 4.945547 8.185992 4.954433 8.671451 5.828148 6.587306 1.509468 10.856122 4.417593 7.962133 2.557139 10.072999 2.554872 10.285789 3.863372 8.669777 3.855317 8.918402 0.000000 10.855451 2.883509 11.253769 2.887755 8.180631 4.945200 8.677224 4.954362 6.588653 5.828459 10.856615 1.509560 7.962906 4.417543 10.071180 2.556777 10.288529 2.555213 8.667639 3.863104 8.921724 3.855532 12.361068 0.000000 3.287036 11.127184 3.276311 11.804608 5.384395 8.435929 5.387486 9.292323 6.287784 7.092824 2.163440 11.280949 4.915458 8.428601 3.089593 10.425888 3.077226 10.791215 4.363234 9.029699 4.343499 9.452284 1.106366 12.772435 0.000000 3.885702 11.299702 2.541284 11.809602 5.785054 8.616731 4.982676 9.252738 6.289254 7.142133 2.161763 11.367943 4.919552 8.489619 3.415008 10.552742 2.715804 10.829952 4.602811 9.149900 4.099679 9.473700 1.101509 12.866208 1.780213 0.000000 2.534390 11.442496 3.893043 11.401610 4.966335 8.825267 5.794174 8.741960 6.335803 6.917723 2.163103 11.231516 4.920516 8.327823 2.716033 10.559764 3.418469 10.541387 4.101734 9.172217 4.600365 9.149046 1.101346 12.740187 1.780377 1.797418 0.000000 11.139353 3.879695 11.946024 2.543714 8.428205 5.779745 9.449855 4.982738 7.188902 6.280364 11.360665 2.162324 8.508383 4.922453 10.470405 3.414362 10.904945 2.716430 9.067009 4.606069 9.571919 4.099229 12.850831 1.101414 13.273874 13.409253 13.150572 0.000000 11.434716 3.297611 11.533748 3.276381 8.798057 5.395307 8.896574 5.388830 7.001382 6.307211 11.294609 2.162797 8.391695 4.910594 10.585218 3.090155 10.642271 3.078227 9.190275 4.356143 9.257576 4.346435 12.802531 1.106357 13.271457 13.230584 13.201254 1.780355 0.000000 11.293203 2.524239 11.539331 3.894123 8.648941 4.958071 8.941592 5.792580 6.961539 6.325914 11.226106 2.162540 8.345675 4.921101 10.482542 2.713347 10.616734 3.417724 9.093424 4.102933 9.246779 4.598202 12.725514 1.101297 13.055947 13.242451 13.164128 1.797691 1.780417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4837155 0.1037467 0.0896816</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= 239 239 239 239 239 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="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="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= 12246 NPrTT= 65502 LenC2= 9437 LenP2D= 29943.</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= 252 RedAO= T EigKep= 1.69D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 239 239 239 239 239 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">-1443.45833109758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.52724518625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068914088667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.63010923292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102864046670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.63362327870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003514045781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64842281220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014799533501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64890810348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000485291274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64895890219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050798718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64896438198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005479787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883629834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000128083640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883570451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000593831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883685955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001155040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883694817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883705683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883705952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883705981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883705983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.64883705982</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">-1443.64883706</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">1.439365607075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.590313037728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.613918712059e+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=516428539.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212146 IEndB=      212146 NGot=   939524096 MDV=   431192570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192570 LenY=   431128625</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=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.35002379e-04 1.30085206e-03 2.18554456e-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">9 9 9 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021229911 -0.037015164 -0.003658251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021443501 -0.037057364 0.003345782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021219703 0.037095184 -0.003720499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021389923 0.037066653 0.003397768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023354894 -0.036400668 0.002899734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023489246 -0.036030112 -0.002954067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023440092 0.036406810 0.002873043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023573922 0.036020085 -0.002925219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002946 -0.000032973 0.038645680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008418157 -0.000039563 -0.038386674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015893072 0.000147473 -0.004960419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016402788 0.000092500 0.001185405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027793062 0.000111453 0.001975344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018513261 0.000123846 -0.002952499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021116809 0.033212840 0.004451085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020812031 0.032949069 -0.004016837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020988927 -0.033522842 0.004560171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020828683 -0.033118100 -0.004136826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017869426 0.022587563 -0.000823794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019937606 0.020733616 0.001401637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017951878 -0.022618954 -0.000835235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020182696 -0.020757844 0.001429899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007828406 -0.000065507 -0.005955383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009354803 -0.000099128 -0.003698632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006479933 0.000045802 0.004549555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752167 0.005093009 0.000219103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001715726 -0.005044177 0.000277510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001613400 0.005170307 0.000786507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004730060 0.000041752 0.006192503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553198 -0.005095565 0.000833610</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038645680</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018129909</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">-1443.69465141116</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69502345555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000372044390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69502076427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002691281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69503481407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014049802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69504028875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005474684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501345227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026836479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501346808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501352199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501366939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501368213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501368274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501368279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501368274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000048</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">-1443.69501368</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.437487618351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.465354800061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.553070419573e+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=516428539.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212146 IEndB=      212146 NGot=   939524096 MDV=   431192570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192570 LenY=   431128625</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=  31878 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="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="252">-24.312428 -24.312343 -24.311820 -24.311653 -24.311206 -24.311112 -24.311091 -24.310946 -14.081316 -14.081193 -10.039206 -10.039000 -10.038074 -10.037907 -10.033160 -10.032989 -10.032928 -10.032803 -9.995887 -9.995734 -9.980487 -9.980291 -9.928447 -9.928359 -1.151505 -1.151333 -1.150582 -1.150435 -1.138211 -1.138084 -1.137318 -1.137172 -0.984692 -0.856560 -0.844831 -0.794523 -0.755624 -0.727802 -0.727592 -0.717875 -0.674615 -0.637884 -0.609831 -0.604616 -0.598440 -0.580802 -0.545796 -0.536688 -0.526172 -0.513443 -0.510951 -0.504466 -0.490681 -0.490236 -0.475193 -0.466870 -0.464393 -0.462456 -0.449079 -0.432143 -0.432008 -0.420603 -0.416147 -0.412642 -0.412539 -0.399468 -0.399338 -0.391577 -0.389861 -0.385018 -0.376933 -0.374485 -0.374218 -0.373556 -0.366754 -0.358489 -0.356683 -0.354144 -0.352566 -0.346396 -0.344690 -0.328863 -0.315433 -0.278390 -0.248434 -0.248229 -0.248118 -0.207916 -0.154218 -0.073739 -0.072722 -0.072327 -0.049612 -0.043497 -0.041855 0.004076 0.004384 0.041712 0.043343 0.061514 0.066100 0.095505 0.096402 0.109389 0.112048 0.122572 0.122843 0.141396 0.141867 0.154329 0.156408 0.163230 0.165196 0.195290 0.208624 0.209735 0.212897 0.213366 0.221998 0.224613 0.226092 0.231273 0.236157 0.243149 0.245967 0.255656 0.270077 0.280983 0.293096 0.301550 0.305461 0.309624 0.313011 0.323796 0.325542 0.333878 0.336085 0.344823 0.351540 0.355196 0.358831 0.361752 0.362442 0.366861 0.372979 0.380971 0.388604 0.391775 0.402037 0.406808 0.414281 0.418978 0.431101 0.445199 0.463946 0.473971 0.503721 0.513708 0.516851 0.529637 0.530615 0.533081 0.537630 0.542807 0.555052 0.569860 0.593348 0.608990 0.621068 0.648954 0.688453 0.703240 0.734031 0.810016 0.812836 0.831116 0.835935 0.842637 0.846357 0.848719 0.857602 0.858170 0.862962 0.877087 0.878190 0.889759 0.924345 0.927295 0.929344 0.941014 0.957077 0.960821 0.977489 0.983297 0.984891 0.993721 0.999391 1.021114 1.027340 1.032393 1.037528 1.040804 1.051898 1.061293 1.067106 1.072506 1.077906 1.082417 1.128155 1.145194 1.149066 1.181356 1.183132 1.194961 1.225450 1.231327 1.268674 1.324868 1.414844 1.498277 1.818845 1.839523 1.903955 1.906757 1.911403 1.922582 1.986479 2.004376 22.169049 22.184775 22.456168 22.457773 22.502712 22.503451 22.566661 22.567968 22.582573 22.584829 22.608931 22.611038 22.713458 22.716106 31.429840 31.542466 52.920041 52.926473 52.952615 52.953701 52.957116 52.962879 52.992610 52.996732</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">37.167544 37.167545 37.167538 37.167535 37.167242 37.167248 37.167155 37.167156 22.046137 22.044680 15.955987 15.955977 15.955532 15.955552 15.955384 15.955372 15.955482 15.955494 15.953459 15.953439 15.954519 15.954521 15.955894 15.955906 3.563215 3.565446 3.583809 3.583863 3.743423 3.744396 3.751170 3.751262 2.121928 1.739286 1.718235 1.832320 1.758567 2.197146 2.206115 1.652734 1.644464 1.801574 2.047887 2.234861 2.056543 2.141797 1.898910 1.569859 2.098631 2.642476 2.920811 2.672378 2.746172 2.739299 2.230730 1.724683 2.196759 1.907932 2.247340 2.355794 2.355788 1.911152 2.041701 1.806759 1.795669 2.968020 2.968516 1.640758 1.843724 2.354643 2.629725 2.022841 1.685687 2.444039 2.649180 3.272749 3.193365 2.780983 2.803955 2.908511 2.902938 2.291877 2.183988 1.697218 1.923644 2.140651 2.175259 2.156356 1.969517 1.840772 2.090475 2.088316 2.302402 2.671773 2.885898 2.827159 2.843248 2.926338 3.019564 2.269502 2.286197 1.690281 1.707115 2.998025 2.996735 1.054421 1.048518 1.584898 1.602168 2.508013 2.257367 1.265540 1.701297 2.433206 1.282024 1.309227 1.104847 1.015957 1.572816 1.974926 2.341186 1.868793 1.731509 1.529356 1.321008 1.867413 1.795254 1.810258 1.623751 1.533905 2.170993 2.221359 2.003105 1.924256 2.007059 2.185703 1.988342 2.265246 1.916523 2.238680 2.538047 2.156409 2.569621 1.818240 2.303627 1.929261 2.314924 1.590539 1.620772 1.564133 2.029461 2.004378 1.980882 2.429392 2.003482 2.473436 1.895249 1.849123 2.398656 3.031918 3.115171 2.517373 2.941456 3.191766 2.630433 2.142023 2.115202 2.123547 2.190373 2.187875 2.207699 2.166357 2.100140 2.786803 2.893386 3.031947 3.068783 3.108069 3.164107 2.931975 3.116735 3.067890 3.023098 3.063221 2.822458 3.014791 3.318941 3.342476 3.085965 3.102299 2.998470 3.008638 3.011858 2.917650 2.993912 2.989767 3.027654 3.056641 3.046905 3.140857 3.066986 3.008505 2.873112 3.148410 2.840523 2.668785 2.746588 3.153094 3.221603 3.069087 3.155236 3.223631 3.089704 3.111037 2.653641 2.688453 3.608731 3.639737 4.181952 4.177925 6.330012 6.321694 6.422653 6.412352 6.422426 6.434932 6.488099 6.506509 57.408051 57.409892 57.405060 57.405293 57.413261 57.414311 57.402522 57.402262 57.396249 57.396327 57.384062 57.384797 57.383992 57.385568 80.093411 80.040895 135.440043 135.438800 135.435299 135.435029 135.435658 135.434511 135.429314 135.428425</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.437487618351D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8929.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T23:05:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">F F F F F F F F N N C C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.137626 -0.137572 -0.137530 -0.137532 -0.128765 -0.128455 -0.128749 -0.128411 -0.037397 -0.040521 0.194218 0.193587 0.057352 0.061546 0.105231 0.105558 0.106238 0.106839 0.062149 0.061915 0.062099 0.061889 -0.774358 -0.774745 0.253933 0.251197 0.251260 0.250968 0.254670 0.251013</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="83">-24.31111 -24.31109 -24.31095 -14.08132 -14.08119 -10.03921 -10.03900 -10.03807 -10.03791 -10.03316 -10.03299 -10.03293 -10.03280 -9.99589 -9.99573 -9.98049 -9.98029 -9.92845 -9.92836 -1.15150 -1.15133 -1.15058 -1.15043 -1.13821 -1.13808 -1.13732 -1.13717 -0.98469 -0.85656 -0.84483 -0.79452 -0.75562 -0.72780 -0.72759 -0.71788 -0.67461 -0.63788 -0.60983 -0.60462 -0.59844 -0.58080 -0.54580 -0.53669 -0.52617 -0.51344 -0.51095 -0.50447 -0.49068 -0.49024 -0.47519 -0.46687 -0.46439 -0.46246 -0.44908 -0.43214 -0.43201 -0.42060 -0.41615 -0.41264 -0.41254 -0.39947 -0.39934 -0.39158 -0.38986 -0.38502 -0.37693 -0.37448 -0.37422 -0.37356 -0.36675 -0.35849 -0.35668 -0.35414 -0.35257 -0.34640 -0.34469 -0.32886 -0.31543 -0.27839 -0.24843 -0.24823 -0.24812 -0.20792</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.15422 -0.07374 -0.07272 -0.07233 -0.04961 -0.04350 -0.04185 0.00408 0.00438 0.04171 0.04334 0.06151 0.06610 0.09550 0.09640 0.10939 0.11205 0.12257 0.12284 0.14140 0.14187 0.15433 0.15641 0.16323 0.16520 0.19529 0.20862 0.20974 0.21290 0.21337 0.22200 0.22461 0.22609 0.23127 0.23616 0.24315 0.24597 0.25566 0.27008 0.28098 0.29310 0.30155 0.30546 0.30962 0.31301 0.32380 0.32554 0.33388 0.33608 0.34482 0.35154 0.35520 0.35883 0.36175 0.36244 0.36686 0.37298 0.38097 0.38860 0.39178 0.40204 0.40681 0.41428 0.41898 0.43110 0.44520 0.46395 0.47397 0.50372 0.51371 0.51685 0.52964 0.53062 0.53308 0.53763 0.54281 0.55505 0.56986 0.59335 0.60899 0.62107 0.64895 0.68845 0.70324 0.73403 0.81002 0.81284 0.83112 0.83594 0.84264 0.84636 0.84872 0.85760 0.85817 0.86296 0.87709 0.87819 0.88976 0.92434 0.92730 0.92934 0.94101 0.95708 0.96082 0.97749 0.98330 0.98489 0.99372 0.99939 1.02111 1.02734 1.03239 1.03753 1.04080 1.05190 1.06129 1.06711 1.07251 1.07791 1.08242 1.12816 1.14519 1.14907 1.18136 1.18313 1.19496 1.22545 1.23133 1.26867 1.32487 1.41484 1.49828 1.81885 1.83952 1.90395 1.90676 1.91140 1.92258 1.98648 2.00438 22.16905 22.18477 22.45617 22.45777 22.50271 22.50345 22.56666 22.56797 22.58257 22.58483 22.60893 22.61104 22.71346 22.71611 31.42984 31.54247 52.92004 52.92647 52.95261 52.95370 52.95712 52.96288 52.99261 52.99673</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="252">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="252">-24.31243 -24.31234 -24.31182 -24.31165 -24.31121 -24.31111 -24.31109 -24.31095 -14.08132 -14.08119 -10.03921 -10.03900 -10.03807 -10.03791 -10.03316 -10.03299 -10.03293 -10.03280 -9.99589 -9.99573 -9.98049 -9.98029 -9.92845 -9.92836 -1.15150 -1.15133 -1.15058 -1.15043 -1.13821 -1.13808 -1.13732 -1.13717 -0.98469 -0.85656 -0.84483 -0.79452 -0.75562 -0.72780 -0.72759 -0.71788 -0.67461 -0.63788 -0.60983 -0.60462 -0.59844 -0.58080 -0.54580 -0.53669 -0.52617 -0.51344 -0.51095 -0.50447 -0.49068 -0.49024 -0.47519 -0.46687 -0.46439 -0.46246 -0.44908 -0.43214 -0.43201 -0.42060 -0.41615 -0.41264 -0.41254 -0.39947 -0.39934 -0.39158 -0.38986 -0.38502 -0.37693 -0.37448 -0.37422 -0.37356 -0.36675 -0.35849 -0.35668 -0.35414 -0.35257 -0.34640 -0.34469 -0.32886 -0.31543 -0.27839 -0.24843 -0.24823 -0.24812 -0.20792 -0.15422 -0.07374 -0.07272 -0.07233 -0.04961 -0.04350 -0.04185 0.00408 0.00438 0.04171 0.04334 0.06151 0.06610 0.09550 0.09640 0.10939 0.11205 0.12257 0.12284 0.14140 0.14187 0.15433 0.15641 0.16323 0.16520 0.19529 0.20862 0.20974 0.21290 0.21337 0.22200 0.22461 0.22609 0.23127 0.23616 0.24315 0.24597 0.25566 0.27008 0.28098 0.29310 0.30155 0.30546 0.30962 0.31301 0.32380 0.32554 0.33388 0.33608 0.34482 0.35154 0.35520 0.35883 0.36175 0.36244 0.36686 0.37298 0.38097 0.38860 0.39178 0.40204 0.40681 0.41428 0.41898 0.43110 0.44520 0.46395 0.47397 0.50372 0.51371 0.51685 0.52964 0.53062 0.53308 0.53763 0.54281 0.55505 0.56986 0.59335 0.60899 0.62107 0.64895 0.68845 0.70324 0.73403 0.81002 0.81284 0.83112 0.83594 0.84264 0.84636 0.84872 0.85760 0.85817 0.86296 0.87709 0.87819 0.88976 0.92434 0.92730 0.92934 0.94101 0.95708 0.96082 0.97749 0.98330 0.98489 0.99372 0.99939 1.02111 1.02734 1.03239 1.03753 1.04080 1.05190 1.06129 1.06711 1.07251 1.07791 1.08242 1.12816 1.14519 1.14907 1.18136 1.18313 1.19496 1.22545 1.23133 1.26867 1.32487 1.41484 1.49828 1.81885 1.83952 1.90395 1.90676 1.91140 1.92258 1.98648 2.00438 22.16905 22.18477 22.45617 22.45777 22.50271 22.50345 22.56666 22.56797 22.58257 22.58483 22.60893 22.61104 22.71346 22.71611 31.42984 31.54247 52.92004 52.92647 52.95261 52.95370 52.95712 52.96288 52.99261 52.99673</array>
                        <matrix cols="252"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">1.13100 0.86129 1.02892 0.91628 1.37896 1.36372 1.17042 0.46417 0.47885 0.36793 1.13100 0.86129 1.02893 0.91628 1.37837 1.36158 1.17311 0.46402 0.47625 0.37082 1.13100 0.86129 1.02882 0.91646 1.30728 1.37418 1.23203 0.43396 0.48167 0.39603 1.13100 0.86129 1.02882 0.91647 1.30796 1.37337 1.23218 0.43416 0.48272 0.39462 1.13101 0.86126 1.03182 0.91677 1.33160 1.36071 1.21763 0.42723 0.47077 0.38559 1.13101 0.86126 1.03184 0.91674 1.33222 1.35968 1.21801 0.42741 0.47010 0.38593 1.13101 0.86127 1.03128 0.91613 1.39250 1.35937 1.15954 0.45669 0.47139 0.35688 1.13101 0.86127 1.03131 0.91614 1.39231 1.35742 1.16168 0.45645 0.47028 0.35794 1.15999 0.82992 0.90866 0.85889 0.90787 0.80341 1.11952 0.03353 0.25895 0.14951 1.15999 0.82992 0.90880 0.85822 0.90790 0.80361 1.11913 0.03418 0.25887 0.14923 1.17434 0.81402 0.75495 0.40372 0.92454 0.79792 0.87940 -0.07305 0.19376 -0.10272 1.17434 0.81402 0.75495 0.40430 0.92462 0.79829 0.87884 -0.07304 0.19075 -0.10176 1.17427 0.81404 0.75856 0.37324 0.86176 0.86217 0.89337 0.00813 0.24130 0.11496 1.17427 0.81404 0.75855 0.37335 0.86152 0.86256 0.89308 0.00879 0.24112 0.11682 1.17439 0.81392 0.76784 0.35139 0.91000 0.86429 0.75154 0.03602 0.18153 0.04524 1.17439 0.81392 0.76781 0.35173 0.90955 0.86279 0.75339 0.03743 0.17880 0.04799 1.17438 0.81395 0.76739 0.34484 0.85385 0.87403 0.80186 0.06978 0.17769 0.02983 1.17438 0.81395 0.76739 0.34474 0.85434 0.87391 0.80158 0.07077 0.17862 0.02826 1.17439 0.81396 0.77213 0.30620 0.86401 0.86169 0.79319 0.00985 0.16664 0.03385 1.17439 0.81396 0.77218 0.30615 0.86433 0.86110 0.79327 0.00934 0.16591 0.03411 1.17440 0.81392 0.77252 0.32089 0.91665 0.85107 0.74873 0.08183 0.17649 0.05980 1.17440 0.81391 0.77259 0.32079 0.91649 0.84971 0.75009 0.08029 0.17468 0.06173 1.17416 0.81436 0.72298 0.73323 0.83936 0.94365 0.96042 0.11637 0.22467 0.22833 1.17416 0.81436 0.72298 0.73325 0.83926 0.94422 0.96008 0.11646 0.22606 0.22709 0.50253 0.24059 0.50536 0.24016 0.50544 0.23928 0.50546 0.23995 0.50246 0.24060 0.50546 0.23903</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">F F F F F F F F N N C C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.161547 -0.161641 -0.162720 -0.162587 -0.134380 -0.134204 -0.136056 -0.135796 -0.030247 -0.029850 0.233123 0.234689 -0.101797 -0.104090 0.103834 0.102195 0.092414 0.092058 0.204088 0.205264 0.083703 0.085307 -0.757528 -0.757909 0.256886 0.254479 0.255282 0.254589 0.256936 0.255502</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">6.96009805e-03 -1.13891580e-01 1.61444915e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0177 -0.2895 0.0410</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2929</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.1583 -131.2359 -153.5987</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7179 5.0033 0.1490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.8393 -5.2383 -27.6011 0.7179 5.0033 0.1490</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.3001 -9.2417 -0.8190 -0.4813 -13.7324 1.6139 0.5815 -3.7587 1.5278 31.0348</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9234.9577 -362.9483 -1819.9394 32.1019 192.8387 13.3150 3.1460 -7.7396 2.7459 -1885.0084 -2367.4817 -360.9198 5.0503 -2.9662 -1.6624</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1443.6950137</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.532E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.971E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">24.4152198,-3.8945138,-20.520706,0.5337101,3.7198399,0.1107973</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H6F8N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0069601 -0.1138916 0.0161445</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.3125029"
                        y3="-0.88758706"
                        z3="-2.37770235">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000181 0.000017285 0.000012297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009716 0.000015009 -0.000009870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008791 0.000017256 0.000002073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013289 0.000013725 0.000001214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036922 -0.000022246 -0.000021508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009894 -0.000019924 -0.000000321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000034066 -0.000022816 -0.000063808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021958 -0.000024009 0.000050356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000238141 0.000105972 0.000029917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000046344 -0.000024831 0.000037510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011557 0.000023013 0.000037484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000063306 0.000017663 -0.000012171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000265266 -0.000019889 -0.000000471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000031763 0.000042055 -0.000046240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013499 -0.000036705 -0.000042399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009437 -0.000027822 0.000025902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016852 -0.000014580 -0.000040350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003260 -0.000007843 0.000018990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000097261 0.000017051 0.000020579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000061985 0.000004187 -0.000012170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000138986 -0.000031908 0.000057908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000064263 -0.000015640 -0.000041107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001984 -0.000005649 -0.000009920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000025005 0.000000772 0.000011259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015563 -0.000008184 0.000008523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003665 -0.000002479 -0.000012812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005201 0.000008503 0.000013029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004373 0.000000523 -0.000007661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008243 -0.000005554 -0.000006986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006489 0.000007065 0.000000754</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="4.31735627"
                        y3="-0.92982918"
                        z3="2.36058052"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.90082499"
                        y3="0.84452068"
                        z3="2.09569524"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.89690955"
                        y3="0.84136551"
                        z3="-2.09861354"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.61120566"
                        y3="-0.81082932"
                        z3="-2.09331985"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.61509863"
                        y3="-0.83629342"
                        z3="2.08788092"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-2.18127319"
                        y3="0.9448865"
                        z3="2.42572179"/>
                  <atom elementType="F"
                        id="a8"
                        x3="2.17742251"
                        y3="0.95943441"
                        z3="-2.41678914"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.40916071"
                        y3="0.14287932"
                        z3="0.51621107"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.40825148"
                        y3="0.15354582"
                        z3="-0.50933952"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.67374973"
                        y3="-0.01948287"
                        z3="-0.1521687"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.67393462"
                        y3="-0.03547036"
                        z3="0.14470564"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.78699019"
                        y3="0.10002694"
                        z3="0.17885374"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.78664727"
                        y3="0.09681045"
                        z3="-0.1758551"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.7824402"
                        y3="-0.41481827"
                        z3="-1.17249893"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.78457127"
                        y3="-0.44066222"
                        z3="1.1630122"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07719058"
                        y3="0.43297752"
                        z3="1.04398129"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.07538831"
                        y3="0.42721"
                        z3="-1.04633801"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.38452949"
                        y3="-0.35573474"
                        z3="-1.0361892"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.38641192"
                        y3="-0.37410155"
                        z3="1.03248348"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.68513234"
                        y3="0.48481394"
                        z3="1.21912426"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.68293811"
                        y3="0.48747598"
                        z3="-1.21569194"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.17199112"
                        y3="-0.08771534"
                        z3="-0.32278835"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.17241038"
                        y3="-0.09023472"
                        z3="0.3188955"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.55895391"
                        y3="-1.06756976"
                        z3="0.01513414"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.67007717"
                        y3="0.68961265"
                        z3="0.27803952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.45329056"
                        y3="0.03239384"
                        z3="-1.38080937"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.67361264"
                        y3="-0.25771807"
                        z3="-0.64746806"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.5516565"
                        y3="0.86471733"
                        z3="0.72909626"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.45690328"
                        y3="-0.88892399"
                        z3="1.02175649"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.1504255999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H6F8N2/c1-3-5(15)9(19)13(10(20)6(3)16)23-24-14-11(21)7(17)4(2)8(18)12(14)22/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,12,15,17,16,18,19,21,20,22,13,14,1,3,2,4,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:30FFFFFFFFN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;;;s9;s10;s1s11;s2s12;s3s11;s4s12;s5s13s15;s6s14s16;s7s13s17;s8s14s18;s11;s12;s23;s23;s23;s24;s24;s24;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000137578</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H6F8N2)]</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="F"
                        id="a1"
                        x3="-4.3125"
                        y3="-0.88759"
                        z3="-2.3777"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.31736"
                        y3="-0.92983"
                        z3="2.36058"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.90083"
                        y3="0.84452"
                        z3="2.0957"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.89691"
                        y3="0.84137"
                        z3="-2.09861"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.61121"
                        y3="-0.81083"
                        z3="-2.09332"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.6151"
                        y3="-0.83629"
                        z3="2.08788"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-2.18127"
                        y3="0.94489"
                        z3="2.42572"/>
                  <atom elementType="F"
                        id="a8"
                        x3="2.17742"
                        y3="0.95943"
                        z3="-2.41679"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.40916"
                        y3="0.14288"
                        z3="0.51621"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.40825"
                        y3="0.15355"
                        z3="-0.50934"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.67375"
                        y3="-0.01948"
                        z3="-0.15217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.67394"
                        y3="-0.03547"
                        z3="0.14471"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.78699"
                        y3="0.10003"
                        z3="0.17885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.78665"
                        y3="0.09681"
                        z3="-0.17586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.78244"
                        y3="-0.41482"
                        z3="-1.1725"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.78457"
                        y3="-0.44066"
                        z3="1.16301"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07719"
                        y3="0.43298"
                        z3="1.04398"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.07539"
                        y3="0.42721"
                        z3="-1.04634"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.38453"
                        y3="-0.35574"
                        z3="-1.03619"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.38641"
                        y3="-0.3741"
                        z3="1.03248"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.68513"
                        y3="0.48481"
                        z3="1.21912"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.68294"
                        y3="0.48748"
                        z3="-1.21569"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.17199"
                        y3="-0.08772"
                        z3="-0.32279"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.17241"
                        y3="-0.09024"
                        z3="0.3189"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.55895"
                        y3="-1.06757"
                        z3="0.01513"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.67008"
                        y3="0.68961"
                        z3="0.27804"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.45329"
                        y3="0.03239"
                        z3="-1.38081"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.67361"
                        y3="-0.25772"
                        z3="-0.64747"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.55166"
                        y3="0.86472"
                        z3="0.7291"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.4569"
                        y3="-0.88892"
                        z3="1.02176"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
               </bondArray>
               <formula concise="C 14 H 6 F 8 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.1504255999998</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/C14H6F8N2/c1-3-5(15)9(19)13(10(20)6(3)16)23-24-14-11(21)7(17)4(2)8(18)12(14)22/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,12,15,17,16,18,19,21,20,22,13,14,1,3,2,4,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:30FFFFFFFFN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;;;s9;s10;s1s11;s2s12;s3s11;s4s12;s5s13s15;s6s14s16;s7s13s17;s8s14s18;s11;s12;s23;s23;s23;s24;s24;s24;/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-30731.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=000137578-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000137578</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">19 19 19 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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">1 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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">0.000266 0.000050 0.161086 0.031424</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.986722e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2031.1017491168</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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="F"
                                 id="a1"
                                 x3="-4.312503"
                                 y3="-0.887587"
                                 z3="-2.377702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.317356"
                                 y3="-0.929829"
                                 z3="2.360581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.900825"
                                 y3="0.844521"
                                 z3="2.095695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.89691"
                                 y3="0.841366"
                                 z3="-2.098614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.611206"
                                 y3="-0.810829"
                                 z3="-2.09332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.615099"
                                 y3="-0.836293"
                                 z3="2.087881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-2.181273"
                                 y3="0.944886"
                                 z3="2.425722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="2.177423"
                                 y3="0.959434"
                                 z3="-2.416789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.409161"
                                 y3="0.142879"
                                 z3="0.516211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.408251"
                                 y3="0.153546"
                                 z3="-0.50934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.67375"
                                 y3="-0.019483"
                                 z3="-0.152169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.673935"
                                 y3="-0.03547"
                                 z3="0.144706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.78699"
                                 y3="0.100027"
                                 z3="0.178854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.786647"
                                 y3="0.09681"
                                 z3="-0.175855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.78244"
                                 y3="-0.414818"
                                 z3="-1.172499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.784571"
                                 y3="-0.440662"
                                 z3="1.163012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.077191"
                                 y3="0.432978"
                                 z3="1.043981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.075388"
                                 y3="0.42721"
                                 z3="-1.046338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.384529"
                                 y3="-0.355735"
                                 z3="-1.036189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.386412"
                                 y3="-0.374102"
                                 z3="1.032483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.685132"
                                 y3="0.484814"
                                 z3="1.219124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.682938"
                                 y3="0.487476"
                                 z3="-1.215692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.171991"
                                 y3="-0.087715"
                                 z3="-0.322788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.17241"
                                 y3="-0.090235"
                                 z3="0.318896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.558954"
                                 y3="-1.06757"
                                 z3="0.015134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.670077"
                                 y3="0.689613"
                                 z3="0.27804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.453291"
                                 y3="0.032394"
                                 z3="-1.380809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.673613"
                                 y3="-0.257718"
                                 z3="-0.647468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.551657"
                                 y3="0.864717"
                                 z3="0.729096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.456903"
                                 y3="-0.888924"
                                 z3="1.021756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 6 F 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.1504255999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6F8N2/c1-3-5(15)9(19)13(10(20)6(3)16)23-24-14-11(21)7(17)4(2)8(18)12(14)22/h1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,12,15,17,16,18,19,21,20,22,13,14,1,3,2,4,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:30FFFFFFFFN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;;;s9;s10;s1s11;s2s12;s3s11;s4s12;s5s13s15;s6s14s16;s7s13s17;s8s14s18;s11;s12;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.845180 0.000000 4.832970 9.391131 0.000000 9.374458 4.832953 10.657760 0.000000 2.717309 7.416147 5.577600 6.714563 0.000000 7.421626 2.717592 6.729224 5.577774 5.281300 0.000000 5.565337 6.763947 2.741342 8.401250 4.881521 4.207039 0.000000 6.747752 5.565240 8.395077 2.740581 4.194302 4.881895 6.515240 0.000000 4.967159 5.185785 4.812704 5.956474 3.027230 2.743456 2.725771 3.994955 0.000000 5.182688 4.969029 5.953985 4.811127 2.741755 3.030152 3.993300 2.723561 1.311500 0.000000 2.416009 9.379906 2.418875 9.804450 3.711263 6.725669 3.713216 7.281851 4.319701 5.097474 0.000000 9.372551 2.416015 9.811054 2.418893 6.716617 3.711297 7.290954 3.712636 5.099773 4.319672 9.352412 0.000000 3.726872 6.563808 3.731557 7.100068 2.454248 4.011893 2.432624 4.815861 1.419175 2.301208 2.908134 6.462436 0.000000 6.558719 3.727195 7.102203 3.731635 4.005732 2.454508 4.819940 2.432820 2.302748 1.419298 6.461487 2.908039 3.591199 0.000000 1.398925 8.851813 3.676658 8.818549 2.391442 6.319901 4.166500 6.241538 3.813368 4.280737 1.411310 8.566750 2.464354 5.680651 0.000000 8.848672 1.399041 8.829366 3.676833 6.313092 2.391342 6.253437 4.166314 4.283253 3.814365 8.570314 1.411416 5.683591 2.464374 7.919276 0.000000 3.675211 8.605760 1.397799 9.517204 4.179808 5.924774 2.401200 7.167585 3.717142 4.755006 1.411162 8.809673 2.470693 5.998800 2.391322 7.911050 0.000000 8.594064 3.675214 9.519397 1.397751 5.913228 4.180047 7.174190 2.400764 4.757477 3.716336 8.806048 1.410999 5.997968 2.470878 7.903821 2.391444 8.416294 0.000000 2.408237 7.535442 4.192977 7.455277 1.386602 5.097820 3.703749 4.944404 2.561375 2.887310 2.476911 7.163728 1.428671 4.282952 1.405783 6.549923 2.795403 6.507199 0.000000 7.534487 2.408573 7.464535 4.193296 5.093361 1.386510 4.954250 3.703981 2.889470 2.562958 7.167639 2.477011 4.286113 1.428831 6.551209 1.405815 6.513806 2.795753 5.200156 0.000000 4.179591 7.234568 2.409784 8.283832 3.715413 4.581708 1.386153 6.090121 2.406460 3.558981 2.467663 7.455262 1.427194 4.700353 2.780878 6.535802 1.403991 7.130236 2.425556 5.147148 0.000000 7.223383 4.179689 8.282888 2.409660 4.571160 3.715675 6.093412 1.385974 3.560802 2.405129 7.450433 2.467433 4.698418 1.427312 6.528178 2.780875 7.128004 1.404005 5.140277 2.425806 5.894448 0.000000 2.884469 10.859835 2.886865 11.248881 4.945547 8.185992 4.954433 8.671452 5.828147 6.587305 1.509468 10.856122 4.417593 7.962133 2.557139 10.072999 2.554871 10.285789 3.863372 8.669777 3.855317 8.918402 0.000000 10.855451 2.883508 11.253769 2.887756 8.180631 4.945199 8.677224 4.954362 6.588653 5.828459 10.856615 1.509559 7.962905 4.417542 10.071179 2.556776 10.288529 2.555213 8.667638 3.863103 8.921723 3.855532 12.361068 0.000000 3.287035 11.127184 3.276312 11.804609 5.384395 8.435930 5.387486 9.292324 6.287783 7.092823 2.163440 11.280949 4.915458 8.428601 3.089593 10.425888 3.077226 10.791215 4.363234 9.029699 4.343499 9.452284 1.106367 12.772435 0.000000 3.885702 11.299701 2.541283 11.809602 5.785054 8.616731 4.982676 9.252738 6.289254 7.142133 2.161763 11.367943 4.919552 8.489618 3.415008 10.552742 2.715803 10.829952 4.602811 9.149900 4.099679 9.473700 1.101509 12.866208 1.780213 0.000000 2.534390 11.442496 3.893043 11.401611 4.966335 8.825267 5.794174 8.741961 6.335803 6.917723 2.163103 11.231516 4.920517 8.327823 2.716033 10.559764 3.418468 10.541387 4.101735 9.172217 4.600365 9.149046 1.101347 12.740187 1.780377 1.797418 0.000000 11.139353 3.879696 11.946024 2.543715 8.428205 5.779745 9.449855 4.982738 7.188902 6.280365 11.360666 2.162324 8.508384 4.922453 10.470405 3.414362 10.904946 2.716431 9.067009 4.606069 9.571919 4.099229 12.850831 1.101415 13.273874 13.409253 13.150573 0.000000 11.434716 3.297611 11.533748 3.276382 8.798058 5.395307 8.896574 5.388830 7.001383 6.307212 11.294609 2.162796 8.391695 4.910594 10.585218 3.090156 10.642272 3.078228 9.190275 4.356143 9.257577 4.346435 12.802531 1.106357 13.271458 13.230584 13.201255 1.780354 0.000000 11.293202 2.524240 11.539331 3.894123 8.648941 4.958070 8.941592 5.792579 6.961539 6.325914 11.226106 2.162539 8.345674 4.921101 10.482542 2.713347 10.616735 3.417724 9.093423 4.102932 9.246779 4.598202 12.725514 1.101296 13.055946 13.242451 13.164128 1.797691 1.780417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H6F8N2</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="F"
                                 id="a1"
                                 x3="4.307138"
                                 y3="2.379913"
                                 z3="0.925944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.314408"
                                 y3="-2.373657"
                                 z3="0.935206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.905606"
                                 y3="-2.084493"
                                 z3="-0.825775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-4.899498"
                                 y3="2.092551"
                                 z3="-0.816392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.606449"
                                 y3="2.091142"
                                 z3="0.844332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.612516"
                                 y3="-2.095789"
                                 z3="0.846474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="2.186774"
                                 y3="-2.418832"
                                 z3="-0.931226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-2.180423"
                                 y3="2.416035"
                                 z3="-0.929425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.410252"
                                 y3="-0.516115"
                                 z3="-0.122852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.40895"
                                 y3="0.508037"
                                 z3="-0.129917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.673441"
                                 y3="0.159002"
                                 z3="0.048174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.673719"
                                 y3="-0.154352"
                                 z3="0.050495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.787428"
                                 y3="-0.176539"
                                 z3="-0.076647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.78683"
                                 y3="0.171877"
                                 z3="-0.076518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.779819"
                                 y3="1.175951"
                                 z3="0.446984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.783094"
                                 y3="-1.172934"
                                 z3="0.452209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.079583"
                                 y3="-1.036116"
                                 z3="-0.410524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.076666"
                                 y3="1.03984"
                                 z3="-0.405958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.382228"
                                 y3="1.037458"
                                 z3="0.385439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.385081"
                                 y3="-1.039648"
                                 z3="0.388087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.687904"
                                 y3="-1.213464"
                                 z3="-0.464992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.684439"
                                 y3="1.211911"
                                 z3="-0.463617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.171289"
                                 y3="0.331938"
                                 z3="0.119156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.171955"
                                 y3="-0.331421"
                                 z3="0.102492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.557564"
                                 y3="-0.009772"
                                 z3="1.097968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.671449"
                                 y3="-0.264461"
                                 z3="-0.660248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.450882"
                                 y3="1.390988"
                                 z3="0.004245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.675079"
                                 y3="0.633287"
                                 z3="0.273721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.549229"
                                 y3="-0.737924"
                                 z3="-0.85482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.456255"
                                 y3="-1.038417"
                                 z3="0.897591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 6 F 8 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.1504255999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6F8N2/c1-3-5(15)9(19)13(10(20)6(3)16)23-24-14-11(21)7(17)4(2)8(18)12(14)22/h1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,12,15,17,16,18,19,21,20,22,13,14,1,3,2,4,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:30FFFFFFFFN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;;;s9;s10;s1s11;s2s12;s3s11;s4s12;s5s13s15;s6s14s16;s7s13s17;s8s14s18;s11;s12;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4837155 0.1037467 0.0896816</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= 12246 NPrTT= 65502 LenC2= 9437 LenP2D= 29943.</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= 252 RedAO= T EigKep= 1.69D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 239 239 239 239 239 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">-1443.51581589316</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.57792979462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062113901461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.66578001008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087850215459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.67066672924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004886719157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69343388095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022767151707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69489561498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001461734035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501385912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118244141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69502156361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007704485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69500851381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013049798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501321202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004698210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69500954376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003668260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501360009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004056327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501375881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501375925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501375934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.69501375936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1443.69501376</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.437487612274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.465354769408e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.553070394258e+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">IVT=      212554 IEndB=      212554 NGot=   402653184 MDV=   402521027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521027 LenY=   402457082</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">Fock matrices will be formed incrementally for  20 cycles.</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= 402652628 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</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= 1.55D-14 1.08D-09 XBig12= 1.65D+03 2.32D+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= 1.55D-14 1.08D-09 XBig12= 2.82D+02 3.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.55D-14 1.08D-09 XBig12= 1.46D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.55D-14 1.08D-09 XBig12= 2.05D-03 5.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.55D-14 1.08D-09 XBig12= 7.13D-07 6.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.55D-14 1.08D-09 XBig12= 1.09D-10 7.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.55D-14 1.08D-09 XBig12= 3.48D-14 1.68D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.55D-14 1.08D-09 XBig12= 1.29D-16 1.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 474 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 223.17 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">414.919 -0.375 165.819 2.144 0.105 88.765</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">766.568 -30.994 393.659 4.811 0.039 153.515</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">PT2827.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T23:17:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-24.31243 -24.31234 -24.31182 -24.31165 -24.31121 -24.31111 -24.31109 -24.31095 -14.08132 -14.08119 -10.03921 -10.03900 -10.03807 -10.03791 -10.03316 -10.03299 -10.03293 -10.03280 -9.99589 -9.99573 -9.98049 -9.98029 -9.92845 -9.92836 -1.15151 -1.15133 -1.15058 -1.15043 -1.13821 -1.13808 -1.13732 -1.13717 -0.98469 -0.85656 -0.84483 -0.79452 -0.75562 -0.72780 -0.72759 -0.71788 -0.67461 -0.63788 -0.60983 -0.60462 -0.59844 -0.58080 -0.54580 -0.53669 -0.52617 -0.51344 -0.51095 -0.50447 -0.49068 -0.49024 -0.47519 -0.46687 -0.46439 -0.46246 -0.44908 -0.43214 -0.43201 -0.42060 -0.41615 -0.41264 -0.41254 -0.39947 -0.39934 -0.39158 -0.38986 -0.38502 -0.37693 -0.37448 -0.37422 -0.37356 -0.36675 -0.35849 -0.35668 -0.35414 -0.35257 -0.34640 -0.34469 -0.32886 -0.31543 -0.27839 -0.24843 -0.24823 -0.24812 -0.20792</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.15422 -0.07374 -0.07272 -0.07233 -0.04961 -0.04350 -0.04185 0.00408 0.00438 0.04171 0.04334 0.06151 0.06610 0.09550 0.09640 0.10939 0.11205 0.12257 0.12284 0.14140 0.14187 0.15433 0.15641 0.16323 0.16520 0.19529 0.20862 0.20974 0.21290 0.21337 0.22200 0.22461 0.22609 0.23127 0.23616 0.24315 0.24597 0.25566 0.27008 0.28098 0.29310 0.30155 0.30546 0.30962 0.31301 0.32380 0.32554 0.33388 0.33608 0.34482 0.35154 0.35520 0.35883 0.36175 0.36244 0.36686 0.37298 0.38097 0.38860 0.39177 0.40204 0.40681 0.41428 0.41898 0.43110 0.44520 0.46395 0.47397 0.50372 0.51371 0.51685 0.52964 0.53061 0.53308 0.53763 0.54281 0.55505 0.56986 0.59335 0.60899 0.62107 0.64895 0.68845 0.70324 0.73403 0.81002 0.81284 0.83112 0.83594 0.84264 0.84636 0.84872 0.85760 0.85817 0.86296 0.87709 0.87819 0.88976 0.92434 0.92730 0.92934 0.94101 0.95708 0.96082 0.97749 0.98330 0.98489 0.99372 0.99939 1.02111 1.02734 1.03239 1.03753 1.04080 1.05190 1.06129 1.06711 1.07251 1.07791 1.08242 1.12816 1.14519 1.14907 1.18136 1.18313 1.19496 1.22545 1.23133 1.26867 1.32487 1.41484 1.49828 1.81884 1.83952 1.90395 1.90676 1.91140 1.92258 1.98648 2.00438 22.16905 22.18477 22.45617 22.45777 22.50271 22.50345 22.56666 22.56797 22.58257 22.58483 22.60893 22.61104 22.71346 22.71611 31.42984 31.54247 52.92004 52.92647 52.95261 52.95370 52.95712 52.96288 52.99261 52.99673</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">F F F F F F F F N N C C C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.161547 -0.161641 -0.162719 -0.162587 -0.134379 -0.134203 -0.136055 -0.135795 -0.030247 -0.029851 0.233127 0.234690 -0.101793 -0.104092 0.103841 0.102196 0.092402 0.092059 0.204088 0.205265 0.083698 0.085305 -0.757525 -0.757911 0.256885 0.254478 0.255282 0.254589 0.256937 0.255502</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">F F F F F F F F N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.161547 -0.161641 -0.162719 -0.162587 -0.134379 -0.134203 -0.136055 -0.135795 -0.030247 -0.029851 0.233127 0.234690 -0.101793 -0.104092 0.103841 0.102196 0.092402 0.092059 0.204088 0.205265 0.083698 0.085305 0.009121 0.009118</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">-7.07944950e-03 -1.66748237e-02 1.13810237e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.14918846e+02 -3.75383484e-01 1.65819367e+02 2.14413456e+00 1.05175073e-01 8.87648274e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3799 -2.7062 -0.0006 0.0003 0.0005 2.0704 8.6666 11.9077 14.7955</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">7.7503 11.2836 14.0161 29.7288 33.7264 73.3408 105.3218 115.4530 117.4759 141.9781 144.8712 159.6134 164.9469 188.1468 194.2909 254.4563 264.3743 265.2823 276.6536 278.0724 289.7583 290.9764 316.1070 331.8537 336.1095 385.8796 388.2839 390.6104 415.8504 425.8626 428.5901 433.0401 466.9146 534.1744 553.4704 576.3177 609.0701 620.0022 643.0305 643.4135 665.5038 717.5501 749.9317 764.3674 785.2191 865.6997 891.9022 922.6092 951.4936 1039.5380 1040.8561 1042.7133 1043.7129 1069.4331 1077.8776 1080.5832 1103.8264 1225.0782 1247.0481 1331.9604 1342.5973 1355.4894 1361.9227 1377.7032 1400.5236 1402.3229 1430.1978 1433.3006 1437.3195 1438.0744 1461.7483 1461.9725 1468.0698 1469.0492 1566.7269 1569.3944 1618.6240 1621.3729 2997.3845 2997.9202 3084.2483 3084.8183 3122.9493 3123.6641</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">2.5204 1.0340 1.5752 6.3854 8.4892 8.5794 10.6694 18.1257 16.6059 6.1813 6.2075 9.6667 9.7272 10.5698 10.1784 9.7080 3.0564 3.0810 17.1172 17.1320 17.2703 17.1595 11.8145 11.0453 9.3658 12.5418 12.5009 10.3954 8.3520 12.7324 11.8707 13.1400 15.1604 9.0062 7.3452 12.0862 6.2795 8.1141 12.1058 12.1396 7.1003 5.6086 6.5137 8.8558 10.0881 6.6801 5.6197 9.2848 7.5955 1.8161 1.5070 2.9823 2.4981 4.8944 3.1600 4.0730 9.1017 10.1586 10.6320 12.4919 11.6680 11.2860 9.4412 10.2707 1.4852 1.3906 3.7368 4.1772 4.3349 4.5839 1.0743 1.0767 1.3542 1.3494 6.7303 6.9587 11.2188 11.2381 1.0404 1.0404 1.0927 1.0927 1.1011 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0001 0.0001 0.0002 0.0033 0.0057 0.0272 0.0697 0.1423 0.1350 0.0734 0.0768 0.1451 0.1559 0.2204 0.2264 0.3703 0.1259 0.1277 0.7719 0.7805 0.8543 0.8560 0.6956 0.7167 0.6234 1.1003 1.1104 0.9345 0.8510 1.3605 1.2847 1.4518 1.9473 1.5141 1.3257 2.3652 1.3725 1.8377 2.9492 2.9610 1.8528 1.7014 2.1583 3.0485 3.6647 2.9496 2.6339 4.6565 4.0515 1.1563 0.9619 1.9104 1.6033 3.2980 2.1631 2.8021 6.5339 8.9828 9.7416 13.0575 12.3919 12.2175 10.3177 11.4859 1.7164 1.6112 4.5034 5.0560 5.2763 5.5853 1.3525 1.3559 1.7196 1.7157 9.7335 10.0982 17.3176 17.4063 5.5074 5.5092 6.1241 6.1264 6.3274 6.3304</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.1730 0.3651 0.2384 1.3290 1.5526 0.1786 0.7462 0.2854 0.1861 10.0597 3.7838 0.4281 16.3277 0.9005 2.8149 0.3949 1.8139 1.5855 0.1901 0.0279 0.3206 1.6600 7.0171 0.4795 6.2516 0.0763 7.2369 3.2908 3.2252 1.3259 7.5644 0.2469 0.0703 6.4337 0.0857 30.8571 7.9391 3.5149 3.1315 0.9215 0.6786 1.5260 1.3229 2.0534 0.2364 11.1249 147.4602 37.3332 9.8817 2.8984 20.7485 67.4106 12.4970 8.3292 57.0661 2.5858 28.2999 0.1223 142.5234 3.0551 254.5527 1.3157 12.1479 1.2870 0.6112 21.0337 25.8291 298.8342 20.6812 24.8491 16.7237 18.2696 158.0955 42.4182 7.1710 0.3450 0.2989 47.4541 4.6615 4.5182 8.5426 8.7039 2.4655 2.4463</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">9 9 9 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 0.04 -0.10 0.00 -0.04 -0.09 0.00 -0.03 0.09 -0.01 0.02 0.09 0.01 0.04 -0.09 -0.01 -0.04 -0.08 0.00 -0.03 0.09 0.00 0.03 0.09 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 -0.01 0.04 0.00 0.01 0.04 0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.01 0.05 0.00 0.01 0.04 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.11 0.03 0.01 -0.07 0.06 0.00 -0.01 -0.11 0.04 -0.05 0.51 -0.07 0.54 -0.21 0.01 -0.37 -0.36 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 -0.08 0.58 0.23 0.05 -0.39 0.37 0.01 -0.03 -0.55 0.00 0.01 -0.05 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                        z3="0.144706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.78699"
                        y3="0.100027"
                        z3="0.178854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.786647"
                        y3="0.09681"
                        z3="-0.175855"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.78244"
                        y3="-0.414818"
                        z3="-1.172499"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.784571"
                        y3="-0.440662"
                        z3="1.163012"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.077191"
                        y3="0.432978"
                        z3="1.043981"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.075388"
                        y3="0.42721"
                        z3="-1.046338"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.384529"
                        y3="-0.355735"
                        z3="-1.036189"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.386412"
                        y3="-0.374102"
                        z3="1.032483"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.685132"
                        y3="0.484814"
                        z3="1.219124"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.682938"
                        y3="0.487476"
                        z3="-1.215692"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.171991"
                        y3="-0.087715"
                        z3="-0.322788"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.17241"
                        y3="-0.090235"
                        z3="0.318896"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.558954"
                        y3="-1.06757"
                        z3="0.015134"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.670077"
                        y3="0.689613"
                        z3="0.27804"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.453291"
                        y3="0.032394"
                        z3="-1.380809"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.673613"
                        y3="-0.257718"
                        z3="-0.647468"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.551657"
                        y3="0.864717"
                        z3="0.729096"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.456903"
                        y3="-0.888924"
                        z3="1.021756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.1504255999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H6F8N2/c1-3-5(15)9(19)13(10(20)6(3)16)23-24-14-11(21)7(17)4(2)8(18)12(14)22/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,12,15,17,16,18,19,21,20,22,13,14,1,3,2,4,5,7,6,8,9,10/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,23.2,24.2/rA:30FFFFFFFFN2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;;;s9;s10;s1s11;s2s12;s3s11;s4s12;s5s13s15;s6s14s16;s7s13s17;s8s14s18;s11;s12;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
