<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198648</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.40661"
                        y3="3.1350"
                        z3="0.0002"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.06527"
                        y3="-1.55479"
                        z3="-0.00184"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.10086"
                        y3="1.48545"
                        z3="-0.00129"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.01624"
                        y3="-1.19608"
                        z3="0.01107"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.92526"
                        y3="0.63158"
                        z3="-1.06259"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.92507"
                        y3="0.64832"
                        z3="1.05543"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.12761"
                        y3="1.14066"
                        z3="0.00102"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.15644"
                        y3="-1.15871"
                        z3="0.00066"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17435"
                        y3="-0.7223"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20136"
                        y3="0.71987"
                        z3="0.00038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38637"
                        y3="-1.46844"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.91056"
                        y3="-0.04365"
                        z3="0.00127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.42035"
                        y3="1.43227"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.56504"
                        y3="-0.73092"
                        z3="-0.00097"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59034"
                        y3="0.69419"
                        z3="-0.00075"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.38744"
                        y3="-2.95034"
                        z3="-0.00083"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.41039"
                        y3="-0.00735"
                        z3="0.00144"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.44984"
                        y3="2.09542"
                        z3="0.00118"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.36781"
                        y3="-3.37294"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9077"
                        y3="-3.3548"
                        z3="0.88342"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.90643"
                        y3="-3.35444"
                        z3="-0.88598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 4 Cl 3 F 3 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.46390959999985</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/C9H4Cl3F3N2/c1-2-3(10)4(11)5(12)7-6(2)16-8(17-7)9(13,14)15/h17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,13,9,10,12,17,2,3,1,4,5,6,8,7/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.2/rA:21ClClClFFFNN2C3C3C3C3C3C3C3CCHHHH/rB:;;;;;;;s8;s7s9;s9;s7s8;s1s10;s2s11;s3s13s14;s11;s4s5s6s12;s7;s16;s16;s16;/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-20492.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=000198648.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198648</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 35 35 19 19 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 3 3 1 1 1 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">13 14 15 17 17 17 10 12 18 9 12 10 11 13 14 16 17 15 15 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7028 1.7116 1.7052 1.3343 1.3437 1.3438 1.394 1.4197 1.0077 1.4005 1.3461 1.4424 1.4233 1.4119 1.3904 1.4819 1.5003 1.3834 1.4253 1.1037 1.1028 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">10 10 12 9 8 8 10 7 7 9 9 9 14 7 7 8 1 1 10 2 2 11 3 3 13 11 11 11 19 19 20 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">12 18 18 12 10 11 11 9 13 13 14 16 16 8 17 17 10 15 15 11 15 15 13 14 14 19 20 21 20 21 21 5 6 12 6 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">105.8993 126.2186 127.8821 105.9141 109.2288 130.2264 120.5447 106.4967 132.1279 121.3754 116.3477 121.6589 121.9934 112.4611 122.0822 125.4567 119.8406 122.7076 117.4519 119.1909 117.7571 123.0519 120.1073 118.6643 121.2284 112.471 111.5276 111.5263 107.1539 107.1515 106.6885 104.7956 104.7817 115.6189 104.0241 113.2342 113.2533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">12 12 18 18 10 10 18 18 12 12 9 9 8 8 11 11 8 8 10 10 7 7 9 9 9 9 16 16 9 9 9 14 14 14 7 7 7 8 8 8 1 1 10 10 2 2 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 10 10 10 12 12 12 12 9 9 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">9 13 9 13 8 17 8 17 10 11 7 17 7 13 7 13 14 16 14 16 1 15 1 15 2 15 2 15 19 20 21 19 20 21 4 5 6 4 5 6 3 14 3 14 3 13 3 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-0.0042 179.9994 179.9913 -0.0051 0.0078 179.9763 -179.9875 -0.019 0.0051 -179.9992 -0.008 -179.9753 -0.0004 179.9965 -179.9966 0.0003 -179.9975 0.0028 -0.0023 179.9981 -0.0054 179.9982 179.9986 0.0023 179.9999 0.0018 -0.0004 -179.9986 0.0121 120.4277 -120.3995 -179.9875 -59.5719 59.6009 179.5525 -59.512 58.6202 -0.4833 120.4523 -121.4155 0.001 -179.9991 179.9972 -0.0028 0.0026 -179.9973 -179.9992 0.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 37494 LenC2= 6287 LenP2D= 20117.</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= 202 RedAO= T EigKep= 1.45D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 4 out of a maximum of 117</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="57">0.00762 0.01005 0.01261 0.01557 0.01588 0.01659 0.01704 0.01774 0.01913 0.01937 0.01953 0.02037 0.02102 0.02161 0.07422 0.07449 0.10495 0.10902 0.15667 0.15967 0.16000 0.16000 0.20003 0.24145 0.24890 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.26134 0.27054 0.31744 0.33271 0.33375 0.33379 0.34164 0.34543 0.35244 0.35469 0.36005 0.40175 0.40521 0.41768 0.42752 0.43325 0.45816 0.46325 0.46530 0.48559 0.52628 0.54556 0.56380 0.59862</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.70188939D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00147293 0.00000278 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000239 0.00000045 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="107">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="107">3.41375 3.42336 3.40131 2.63367 2.69261 2.69282 2.63153 2.64387 1.92891 2.66421 2.52898 2.71081 2.68404 2.65236 2.66793 2.85270 2.82517 2.65955 2.70824 2.07973 2.08832 2.08832 1.85587 2.20598 2.22133 1.82414 1.91826 2.24318 2.12174 1.84412 2.31047 2.12860 2.01501 2.10893 2.15925 1.98238 2.10513 2.19568 2.08644 2.14940 2.04734 2.05717 2.07537 2.15065 2.08014 2.10000 2.10304 1.91788 1.93776 1.93776 1.90328 1.90326 1.86269 1.88264 1.88308 1.97249 1.83684 1.94162 1.94076 -0.00024 3.14122 -3.14067 0.00079 0.00041 3.14060 3.14083 -0.00216 0.00022 -3.14129 -0.00039 -3.14049 0.00001 -3.14146 3.14154 0.00006 3.14151 -0.00009 0.00001 3.14159 0.00010 -3.14152 3.14154 -0.00008 3.14154 -0.00005 -0.00004 3.14155 0.00020 2.10721 -2.10678 -3.14140 -1.03439 1.03481 3.13196 -1.03026 1.01106 -0.01122 2.10974 -2.13212 0.00003 -3.14159 -3.14153 0.00003 0.00000 -3.14156 -3.14159 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="107">-0.00004 0.00038 -0.00049 -0.00201 0.00047 0.00049 -0.00025 0.00032 -0.00024 0.00015 0.00025 0.00013 0.00013 0.00014 0.00008 -0.00029 -0.00014 -0.00023 -0.00103 -0.00006 -0.00007 -0.00007 0.00041 -0.00023 -0.00019 0.00021 -0.00003 0.00003 0.00000 -0.00010 0.00051 -0.00041 -0.00017 -0.00005 0.00022 -0.00049 0.00037 0.00012 -0.00051 0.00015 0.00036 0.00011 -0.00046 0.00035 0.00046 -0.00031 -0.00015 0.00018 -0.00005 -0.00005 -0.00007 -0.00007 0.00005 -0.00046 -0.00044 0.00088 -0.00043 0.00018 0.00015 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00015 -0.00017 -0.00001 0.00015 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="107">0.00060 0.00065 0.00042 -0.00011 0.00047 0.00048 0.00007 0.00002 -0.00013 0.00014 0.00017 0.00036 0.00008 -0.00014 -0.00035 -0.00009 -0.00110 -0.00047 -0.00055 -0.00001 -0.00011 -0.00011 -0.00018 0.00005 0.00013 -0.00013 -0.00008 -0.00005 0.00013 0.00012 0.00027 -0.00040 -0.00030 0.00029 0.00001 0.00026 -0.00016 -0.00010 -0.00005 -0.00021 0.00026 -0.00061 0.00025 0.00036 -0.00035 0.00040 -0.00005 0.00009 -0.00033 -0.00033 0.00024 0.00024 0.00012 0.00006 0.00006 0.00017 0.00012 -0.00020 -0.00021 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00014 0.00000 0.00014 -0.00014 -0.00008 -0.00003 -0.00013 -0.00011 -0.00006 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="107">0.00046 0.00178 -0.00094 -0.00325 0.00145 0.00149 -0.00068 0.00070 -0.00048 0.00043 0.00045 0.00042 0.00037 0.00036 0.00028 -0.00073 -0.00073 -0.00042 -0.00250 -0.00020 -0.00022 -0.00022 0.00182 -0.00103 -0.00079 0.00103 -0.00013 -0.00013 0.00026 -0.00075 0.00218 -0.00143 -0.00065 -0.00032 0.00097 -0.00198 0.00150 0.00048 -0.00218 0.00068 0.00150 0.00026 -0.00156 0.00130 0.00184 -0.00087 -0.00097 0.00113 -0.00036 -0.00036 -0.00036 -0.00036 0.00027 -0.00080 -0.00076 0.00367 -0.00225 -0.00007 -0.00024 0.00042 0.00035 0.00031 0.00024 -0.00077 -0.00057 -0.00066 -0.00046 -0.00047 -0.00039 0.00077 0.00055 0.00003 0.00008 -0.00005 0.00001 -0.00009 -0.00007 -0.00001 0.00001 0.00002 0.00006 -0.00006 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00008 0.00001 0.00007 -0.00006 -0.00170 -0.00016 -0.00317 -0.00148 0.00006 -0.00294 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00004 0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="107">0.00105 0.00243 -0.00053 -0.00336 0.00192 0.00197 -0.00061 0.00072 -0.00061 0.00057 0.00062 0.00078 0.00044 0.00022 -0.00007 -0.00082 -0.00183 -0.00089 -0.00305 -0.00021 -0.00033 -0.00033 0.00164 -0.00098 -0.00066 0.00090 -0.00021 -0.00018 0.00039 -0.00062 0.00245 -0.00183 -0.00096 -0.00002 0.00098 -0.00171 0.00134 0.00038 -0.00223 0.00047 0.00175 -0.00036 -0.00131 0.00166 0.00149 -0.00047 -0.00102 0.00122 -0.00069 -0.00069 -0.00013 -0.00012 0.00039 -0.00074 -0.00070 0.00384 -0.00213 -0.00027 -0.00044 0.00040 0.00033 0.00034 0.00027 -0.00074 -0.00056 -0.00068 -0.00050 -0.00045 -0.00038 0.00073 0.00055 0.00003 0.00009 -0.00004 0.00002 -0.00009 -0.00007 -0.00001 0.00001 0.00002 0.00006 -0.00006 -0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00019 -0.00022 0.00001 0.00021 -0.00020 -0.00178 -0.00019 -0.00330 -0.00159 0.00000 -0.00310 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00004 0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="107">3.41481 3.42579 3.40078 2.63030 2.69454 2.69478 2.63092 2.64459 1.92830 2.66478 2.52961 2.71159 2.68448 2.65258 2.66786 2.85188 2.82335 2.65866 2.70519 2.07952 2.08799 2.08799 1.85752 2.20500 2.22067 1.82504 1.91805 2.24301 2.12213 1.84350 2.31292 2.12677 2.01405 2.10890 2.16023 1.98066 2.10647 2.19605 2.08422 2.14988 2.04909 2.05682 2.07406 2.15231 2.08163 2.09953 2.10202 1.91910 1.93707 1.93706 1.90315 1.90314 1.86307 1.88190 1.88238 1.97634 1.83471 1.94135 1.94032 0.00016 3.14155 -3.14034 0.00106 -0.00033 3.14004 3.14015 -0.00267 -0.00023 3.14152 0.00034 -3.13995 0.00004 -3.14138 3.14149 0.00007 3.14142 -0.00016 0.00000 -3.14158 0.00012 -3.14146 3.14148 -0.00009 3.14159 -0.00005 -0.00002 3.14153 0.00019 2.10740 -2.10700 -3.14139 -1.03418 1.03461 3.13018 -1.03046 1.00776 -0.01281 2.10975 -2.13522 0.00003 -3.14153 -3.14158 0.00004 0.00001 3.14158 -3.14154 0.00003</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">0.002006 0.000311 0.006842 0.001472</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.498759e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">13 14 15 17 17 17 10 12 18 9 12 10 11 13 14 16 17 15 15 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.8065 1.8116 1.7999 1.3937 1.4249 1.425 1.3925 1.3991 1.0207 1.4098 1.3383 1.4345 1.4203 1.4036 1.4118 1.5096 1.495 1.4074 1.4331 1.1005 1.1051 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.002|-DE/DX =    0.0005|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">10 10 12 9 8 8 10 7 7 9 9 9 14 7 7 8 1 1 10 2 2 11 3 3 13 11 11 11 19 19 20 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">12 18 18 12 10 11 11 9 13 13 14 16 16 8 17 17 10 15 15 11 15 15 13 14 14 19 20 21 20 21 21 5 6 12 6 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">106.3338 126.3936 127.2726 104.5155 109.9084 128.5248 121.5668 105.6605 132.38 121.9595 115.4516 120.8325 123.7159 113.5819 120.615 125.803 119.5444 123.1518 117.3038 117.8673 118.9097 123.223 119.1833 120.3214 120.4953 109.8863 111.0256 111.0252 109.0499 109.0489 106.724 107.8676 107.8926 113.0156 105.2432 111.2466 111.1976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0004|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =    0.0009|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">12 12 18 18 10 10 18 18 12 12 9 9 8 8 11 11 8 8 10 10 7 7 9 9 9 9 16 16 9 9 9 14 14 14 7 7 7 8 8 8 1 1 10 10 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">10 10 10 10 12 12 12 12 9 9 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">9 13 9 13 8 17 8 17 10 11 7 17 7 13 7 13 14 16 14 16 1 15 1 15 2 15 2 15 19 20 21 19 20 21 4 5 6 4 5 6 3 14 3 14 3 13 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.0136 179.9788 -179.9473 0.0451 0.0236 179.9431 179.9564 -0.124 0.0128 180.0172 -0.0224 -179.9371 0.0008 -179.9925 179.9968 0.0034 179.9954 -0.005 0.0003 -180.0001 0.0058 -179.9957 179.9972 -0.0044 179.9972 -0.0029 -0.0023 179.9975 0.0117 120.7344 -120.7095 -179.9887 -59.2661 59.2901 179.4481 -59.0297 57.9293 -0.6428 120.8795 -122.1615 0.0019 -179.9998 -179.9965 0.0018 0.0 180.0018 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-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</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="Cl"
                                 id="a1"
                                 x3="-1.40661"
                                 y3="3.135003"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.065266"
                                 y3="-1.554792"
                                 z3="-0.001841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.100857"
                                 y3="1.485453"
                                 z3="-0.001288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.016236"
                                 y3="-1.196084"
                                 z3="0.011069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.925264"
                                 y3="0.631583"
                                 z3="-1.062588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.925072"
                                 y3="0.648317"
                                 z3="1.055425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.127614"
                                 y3="1.140661"
                                 z3="0.001018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.156444"
                                 y3="-1.158714"
                                 z3="0.000662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.174354"
                                 y3="-0.722297"
                                 z3="0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.201356"
                                 y3="0.71987"
                                 z3="0.000375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.386365"
                                 y3="-1.468438"
                                 z3="-0.000554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.910558"
                                 y3="-0.043647"
                                 z3="0.001273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.420345"
                                 y3="1.432268"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.565043"
                                 y3="-0.730919"
                                 z3="-0.000971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.590342"
                                 y3="0.694186"
                                 z3="-0.000748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.387439"
                                 y3="-2.950338"
                                 z3="-0.00083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.410388"
                                 y3="-0.007348"
                                 z3="0.001436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.44984"
                                 y3="2.095417"
                                 z3="0.001183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.367812"
                                 y3="-3.372943"
                                 z3="-0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.907702"
                                 y3="-3.354795"
                                 z3="0.883415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.906426"
                                 y3="-3.354442"
                                 z3="-0.885982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 4 Cl 3 F 3 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.46390959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H4Cl3F3N2/c1-2-3(10)4(11)5(12)7-6(2)16-8(17-7)9(13,14)15/h17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,13,9,10,12,17,2,3,1,4,5,6,8,7/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.2/rA:21ClClClFFFNN2C3C3C3C3C3C3C3CCHHHH/rB:;;;;;;;s8;s7s9;s9;s7s8;s1s10;s2s11;s3s13s14;s11;s4s5s6s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6068558 0.1963190 0.1522836</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">9   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">10  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">11  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">12  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">13  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">14  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">15  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">16  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">17  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">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">0.74382 1.22403 0.97466 1.00923 1.09265 0.91559 1.80372 1.78251 1.80259 0.22662 0.22833 0.22729 0.94304 0.67338 0.92213 0.91481 0.49378 0.94668 0.74382 1.22403 0.97460 1.00932 1.09213 0.91851 1.78769 1.79913 1.80210 0.22785 0.22694 0.22744 0.74006 0.88525 0.91458 0.59586 0.81074 0.94945 0.74383 1.22402 0.97471 1.00921 1.09458 0.91454 1.78688 1.79978 1.80210 0.22797 0.22686 0.22735 0.72929 0.89416 0.91558 0.57926 0.81318 0.94246 1.13096 0.86124 1.03214 0.89065 1.33761 1.19099 1.41575 0.43048 0.32076 0.48932 1.13096 0.86128 1.02884 0.89734 1.36399 1.34601 1.23575 0.45276 0.44863 0.35997 1.13096 0.86128 1.02883 0.89726 1.36394 1.34271 1.23912 0.45279 0.44620 0.36253 1.15914 0.83109 0.82986 0.73905 0.96984 1.00572 1.14496 0.11277 0.17250 0.45209 1.15982 0.83023 0.89133 0.77455 0.92357 1.11750 0.86093 -0.04307 0.20887 0.27815 1.17429 0.81386 0.75857 0.41622 0.88045 0.88497 0.84509 -0.02799 0.26430 0.23391 1.17426 0.81394 0.75735 0.25157 0.83923 0.92234 0.85068 -0.18580 -0.09874 0.19282 1.17433 0.81384 0.75647 0.35890 0.90062 0.92975 0.77598 -0.40497 -0.09110 0.18259 1.17428 0.81423 0.77093 0.30122 0.88121 0.81748 0.88472 -0.05036 0.12915 0.22139 1.17419 0.81394 0.72661 0.71216 0.93892 0.80794 0.90190 0.08853 -0.04767 0.25302 1.17427 0.81382 0.73466 0.70328 0.84921 0.89470 0.88017 -0.00098 0.08787 0.26024 1.17427 0.81386 0.73771 0.64109 0.84117 0.91073 0.87155 -0.06011 -0.03362 0.23999 1.17412 0.81432 0.72101 0.72393 0.96339 0.86321 0.93362 0.29098 0.13461 0.21729 1.17459 0.81382 0.81697 0.26996 0.92786 0.73058 0.73214 0.11842 0.08380 0.07018 0.48677 0.17619 0.50648 0.21973 0.50561 0.24467 0.50561 0.24466</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1870 1.4063 0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8403</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.5853 -110.6122 -117.1858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7416 0.0011 0.0037</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.1242 8.8489 2.2753 7.7416 0.0011 0.0037</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">176.6483 -50.1542 0.0533 66.2009 -12.7655 0.0153 66.4941 -20.3185 -0.0271 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5670.1101 -1870.7610 -187.7881 51.5712 -0.9828 116.4294 -0.1034 -0.8681 -0.1377 -1233.2682 -960.7409 -357.9667 -0.0635 -0.4396 18.5165</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="Cl"
                                 id="a1"
                                 x3="-1.342261"
                                 y3="3.249492"
                                 z3="0.000801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.146747"
                                 y3="-1.623722"
                                 z3="-0.002122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.16619"
                                 y3="1.59396"
                                 z3="-0.001088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.978652"
                                 y3="-1.279634"
                                 z3="0.01406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.87929"
                                 y3="0.683596"
                                 z3="-1.137898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.877967"
                                 y3="0.706651"
                                 z3="1.126597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.138778"
                                 y3="1.106739"
                                 z3="0.001271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.150574"
                                 y3="-1.183756"
                                 z3="0.000639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.180591"
                                 y3="-0.719375"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.197539"
                                 y3="0.715025"
                                 z3="0.000463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.381887"
                                 y3="-1.477154"
                                 z3="-0.000713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.894021"
                                 y3="-0.070977"
                                 z3="0.001645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.397054"
                                 y3="1.443842"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.575174"
                                 y3="-0.722653"
                                 z3="-0.001058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.598144"
                                 y3="0.710302"
                                 z3="-0.000605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.344709"
                                 y3="-2.986281"
                                 z3="-0.00113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.388077"
                                 y3="-0.017338"
                                 z3="0.001249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.48883"
                                 y3="2.065571"
                                 z3="0.002484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.300882"
                                 y3="-3.335036"
                                 z3="-0.000536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.862358"
                                 y3="-3.395888"
                                 z3="0.885145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.861154"
                                 y3="-3.395362"
                                 z3="-0.888352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 4 Cl 3 F 3 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.46390959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H4Cl3F3N2/c1-2-3(10)4(11)5(12)7-6(2)16-8(17-7)9(13,14)15/h17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,13,9,10,12,17,2,3,1,4,5,6,8,7/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.2/rA:21ClClClFFFNN2C3C3C3C3C3C3C3CCHHHH/rB:;;;;;;;s8;s7s9;s9;s7s8;s1s10;s2s11;s3s13s14;s11;s4s5s6s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.622577 0.000000 3.273433 3.217742 0.000000 6.987508 8.132698 8.636911 0.000000 5.928326 8.427988 8.176237 2.278410 0.000000 5.914748 8.432123 8.171136 2.278860 2.264613 0.000000 3.278253 5.949135 5.327296 3.709423 2.997859 2.988242 0.000000 5.086050 5.315561 5.998640 2.829735 3.497022 3.504297 2.290525 0.000000 4.135382 4.067953 4.608310 4.196831 4.443637 4.446856 2.252871 1.409840 0.000000 2.780990 4.589770 4.064815 4.628112 4.232894 4.228239 1.392546 2.328686 1.434501 0.000000 4.726812 2.768743 4.145369 5.364197 5.800174 5.805678 3.609745 2.549400 1.420331 2.491652 0.000000 4.636706 6.237140 6.284758 2.409707 2.410235 2.409619 1.399074 1.338279 2.173577 2.234374 3.564957 0.000000 1.806481 4.119559 2.773202 6.026254 5.450965 5.444089 2.558141 3.659874 2.481793 1.403571 2.921036 3.622963 0.000000 4.159088 1.811566 2.810343 6.577468 6.702988 6.705039 4.140063 3.754173 2.394585 2.778501 1.411809 4.516458 2.466104 0.000000 2.832795 2.801043 1.799895 6.871266 6.576572 6.573478 3.757892 4.200040 2.808654 2.400609 2.502847 4.559600 1.407373 1.433139 0.000000 6.235774 3.115764 5.379532 5.590263 6.484628 6.495064 4.787539 3.078236 2.548339 3.875006 1.509585 4.357565 4.430433 2.576442 3.903309 0.000000 5.748763 7.704158 7.724198 1.393676 1.424870 1.424978 2.514537 2.523282 3.637066 3.659645 4.988349 1.495018 5.003252 6.004818 6.030282 5.586939 0.000000 3.068672 6.735773 5.674653 4.170101 2.987412 2.969558 1.020734 3.266886 3.246983 2.160514 4.559817 2.174631 2.952098 4.928523 4.305824 5.792251 2.818804 0.000000 6.666369 4.209427 6.263833 4.747557 5.909046 5.921861 4.669260 2.595136 2.618425 4.051379 2.149488 3.933406 4.902986 3.463661 4.652114 1.100547 4.961404 5.689432 0.000000 6.724109 3.024276 5.567013 6.273334 7.328125 7.059778 5.482855 3.841046 3.282596 4.522598 2.167288 5.093721 4.941928 2.905107 4.264590 1.105089 6.305786 6.468160 1.796202 0.000000 6.724130 3.024574 5.567205 6.276463 7.046480 7.336488 5.482695 3.840835 3.282450 4.522488 2.167285 5.093621 4.941942 2.905252 4.264707 1.105091 6.305304 6.468213 1.796193 1.773498 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5667658 0.1952198 0.1495268</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= 192 192 192 192 192 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 37494 LenC2= 6255 LenP2D= 19992.</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= 202 RedAO= T EigKep= 1.88D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 192 192 192 192 192 MxSgAt= 21 MxSgA2= 21.</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">-2133.17207166115</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.12738325601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044688405139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.37330373964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245920483634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.29628226166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077021477989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.43614747286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139865211208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44054543601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004397963148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44092106632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375630312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44094527583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024209510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44094599474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000718907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098678736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040792621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098705823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098668988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000368350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098719371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000503822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098719800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098719846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098719855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098719859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.44098719856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-2133.44098720</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.127555531202e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.219693469350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.373251223787e+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=214522796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143428 IEndB=      143428 NGot=   939524096 MDV=   729183913</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183913 LenY=   729142668</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=  20503 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">-4.67002344e-01 5.53273092e-01 4.16768362e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 17 17 9 9 9 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001866916 0.053335811 0.000008435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042122210 -0.028359602 -0.000024843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042533192 0.027276986 -0.000014306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011287344 -0.065759429 0.000493728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012903361 0.038758919 -0.063532878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012771808 0.039800543 0.062898273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000614623 -0.023416441 -0.000009566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010292830 0.000165997 0.000019378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000934189 0.014820685 -0.000013026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004680089 -0.005955795 -0.000014678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017919161 0.002614033 0.000013231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016747770 -0.000828374 0.000083127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022806070 -0.036102450 0.000008621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026273800 0.022314133 0.000014988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020747045 -0.023315070 0.000005548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006452270 -0.019745715 0.000000508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036943085 -0.009377695 0.000043196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004544432 0.010470312 0.000024131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072463 0.004174434 0.000002095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002294760 -0.000434969 0.001084070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002296827 -0.000436313 -0.001090033</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065759429</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022329810</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47333531697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47342478897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089471997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47339978625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025002721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47345082468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051038437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47345355740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002732715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47345366465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47345370804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47345371019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47345371046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47345371052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47345371051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-2133.47345371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.126339622181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.161189553191e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.344788058099e+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=214522796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143428 IEndB=      143428 NGot=   939524096 MDV=   729183913</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183913 LenY=   729142668</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-100.745608 -100.734756 -100.728496 -24.330916 -24.325850 -24.325668 -14.107024 -14.046041 -10.185292 -10.027507 -10.012555 -10.012115 -10.001267 -10.001073 -9.978328 -9.966131 -9.911384 -9.224294 -9.213569 -9.207416 -7.050542 -7.040080 -7.035970 -7.035828 -7.033586 -7.025469 -7.024547 -7.019398 -7.018687 -1.213653 -1.140392 -1.131436 -0.994852 -0.870274 -0.864381 -0.823683 -0.803699 -0.785039 -0.739424 -0.724968 -0.672779 -0.648645 -0.609560 -0.602105 -0.592195 -0.544708 -0.541045 -0.540257 -0.506799 -0.487788 -0.475336 -0.451886 -0.440148 -0.422467 -0.411877 -0.411390 -0.401755 -0.400878 -0.384675 -0.382296 -0.377624 -0.376914 -0.371185 -0.366272 -0.352996 -0.339509 -0.315972 -0.313041 -0.310161 -0.303469 -0.295928 -0.280136 -0.269756 -0.244056 -0.234469 -0.110249 -0.087547 -0.066037 -0.051371 -0.024386 -0.009701 0.002529 0.023808 0.035110 0.062043 0.066959 0.092820 0.105835 0.117523 0.138154 0.149128 0.171329 0.171550 0.179442 0.199922 0.205421 0.217250 0.221318 0.229255 0.248040 0.248574 0.263810 0.283051 0.294257 0.307240 0.310651 0.315155 0.326094 0.336194 0.342579 0.345498 0.355693 0.358849 0.370632 0.377803 0.399689 0.401551 0.417901 0.437778 0.456618 0.464253 0.482685 0.495186 0.501079 0.516130 0.526659 0.560140 0.572284 0.597096 0.597186 0.612840 0.633544 0.642670 0.659117 0.676414 0.689268 0.699649 0.712387 0.727950 0.731052 0.742909 0.753329 0.772250 0.800990 0.826209 0.853603 0.875274 0.891018 0.899410 0.907726 0.929536 0.937281 0.965460 0.970522 0.986049 1.023986 1.056461 1.060094 1.073256 1.087437 1.098962 1.109742 1.160947 1.165844 1.177921 1.229713 1.256186 1.302693 1.404829 1.466503 1.749627 1.846647 2.179707 5.819589 5.822550 5.850157 5.858263 5.875476 5.880792 5.888818 5.901979 5.971098 8.705007 8.843503 8.921012 22.205094 22.344085 22.462823 22.517034 22.534380 22.610689 22.619365 22.662762 22.770535 31.438815 31.514759 52.874486 52.911460 53.040692 217.597375 217.756182 217.837444</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">137.016870 137.016832 137.016836 37.166202 37.166971 37.167011 22.044103 22.046354 15.964919 15.953421 15.955614 15.955441 15.955264 15.952570 15.951924 15.954545 15.955458 21.398618 21.398419 21.398275 20.478997 20.478414 20.498508 20.498147 20.478729 20.498050 20.498695 20.497769 20.498124 3.292394 3.857006 3.881562 1.812683 2.003473 2.042837 2.550615 2.511293 2.607950 2.160694 2.050977 2.442583 1.768844 1.775334 2.219366 1.920358 1.908266 2.674742 2.642919 1.872529 1.887985 1.726527 1.233809 2.093860 1.996664 3.103879 2.847077 1.580102 2.098491 1.853346 3.310081 2.741365 2.510534 1.900832 3.511965 1.355765 1.724449 2.304728 1.932694 1.987823 2.364274 1.977089 2.533133 2.088052 1.872408 1.775372 2.028922 2.759125 1.797557 2.052031 2.800610 3.116536 3.065379 4.215849 1.788115 3.092294 2.150332 1.255993 2.142386 1.635393 1.259033 1.481614 1.517104 1.033929 2.194766 1.681802 1.952132 1.635609 1.320400 1.329354 1.677567 1.333578 1.476477 2.027720 2.353575 2.128577 1.475991 2.211364 1.765367 1.481156 2.045137 2.399298 2.598100 2.187263 2.433883 1.538190 1.592215 2.219547 1.955722 2.736436 2.745910 1.693294 2.530231 2.737490 1.946614 2.865898 2.977482 1.879174 2.148173 2.343708 2.910261 3.263949 3.126363 3.007871 2.865843 3.195674 2.843378 2.911195 3.133916 2.752215 2.783477 2.747555 3.287849 2.659475 2.924434 3.069589 2.797907 3.315379 2.904805 3.066690 2.907609 3.445616 3.072240 3.133002 2.917701 3.084926 2.988250 2.681187 3.025328 3.298942 2.955250 3.462408 3.174526 3.397204 3.653682 3.013697 3.474573 3.692819 3.128104 3.954298 4.151293 6.295358 6.364898 6.477344 16.523115 16.518466 16.514996 16.568850 16.513278 16.549540 16.556836 16.584992 16.500816 34.820566 34.900727 34.928290 57.404442 57.407738 57.389574 57.408746 57.410861 57.394952 57.395529 57.396547 57.387316 80.071773 80.068942 135.442975 135.437336 135.431719 561.833874 562.009614 562.095082</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.126339622181D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT715.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 10:19:27 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl Cl F F F N N C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.075134 0.070506 0.094228 -0.099910 -0.125529 -0.125629 -0.417021 -0.001859 -0.243674 0.482344 0.603589 0.055745 -0.369537 -0.397230 -0.136645 -0.836467 0.261677 0.337036 0.273793 0.249720 0.249731</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="70">-24.32567 -14.10702 -14.04604 -10.18529 -10.02751 -10.01255 -10.01211 -10.00127 -10.00107 -9.97833 -9.96613 -9.91138 -9.22429 -9.21357 -9.20742 -7.05054 -7.04008 -7.03597 -7.03583 -7.03359 -7.02547 -7.02455 -7.01940 -7.01869 -1.21365 -1.14039 -1.13144 -0.99485 -0.87027 -0.86438 -0.82368 -0.80370 -0.78504 -0.73942 -0.72497 -0.67278 -0.64864 -0.60956 -0.60210 -0.59219 -0.54471 -0.54105 -0.54026 -0.50680 -0.48779 -0.47534 -0.45189 -0.44015 -0.42247 -0.41188 -0.41139 -0.40175 -0.40088 -0.38467 -0.38230 -0.37762 -0.37691 -0.37118 -0.36627 -0.35300 -0.33951 -0.31597 -0.31304 -0.31016 -0.30347 -0.29593 -0.28014 -0.26976 -0.24406 -0.23447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.11025 -0.08755 -0.06604 -0.05137 -0.02439 -0.00970 0.00253 0.02381 0.03511 0.06204 0.06696 0.09282 0.10584 0.11752 0.13815 0.14913 0.17133 0.17155 0.17944 0.19992 0.20542 0.21725 0.22132 0.22925 0.24804 0.24857 0.26381 0.28305 0.29426 0.30724 0.31065 0.31515 0.32609 0.33619 0.34258 0.34550 0.35569 0.35885 0.37063 0.37780 0.39969 0.40155 0.41790 0.43778 0.45662 0.46425 0.48269 0.49519 0.50108 0.51613 0.52666 0.56014 0.57228 0.59710 0.59719 0.61284 0.63354 0.64267 0.65912 0.67641 0.68927 0.69965 0.71239 0.72795 0.73105 0.74291 0.75333 0.77225 0.80099 0.82621 0.85360 0.87527 0.89102 0.89941 0.90773 0.92954 0.93728 0.96546 0.97052 0.98605 1.02399 1.05646 1.06009 1.07326 1.08744 1.09896 1.10974 1.16095 1.16584 1.17792 1.22971 1.25619 1.30269 1.40483 1.46650 1.74963 1.84665 2.17971 5.81959 5.82255 5.85016 5.85826 5.87548 5.88079 5.88882 5.90198 5.97110 8.70501 8.84350 8.92101 22.20509 22.34408 22.46282 22.51703 22.53438 22.61069 22.61937 22.66276 22.77054 31.43881 31.51476 52.87449 52.91146 53.04069 217.59738 217.75618 217.83744</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">0.74385 1.22399 0.97507 1.00950 1.09505 0.92105 1.80348 1.78074 1.80284 0.22696 0.22903 0.22756 0.93605 0.64328 0.92182 0.93640 0.53586 0.96420 0.74384 1.22400 0.97494 1.00965 1.09434 0.92283 1.78685 1.79797 1.80242 0.22839 0.22739 0.22770 0.72289 0.86611 0.91529 0.64000 0.82877 0.96739 0.74385 1.22399 0.97508 1.00945 1.09785 0.91734 1.78613 1.79846 1.80245 0.22847 0.22728 0.22758 0.71384 0.87342 0.91696 0.62354 0.82534 0.95891 1.13104 0.86119 1.03527 0.90677 1.35662 1.14289 1.40788 0.44643 0.33481 0.49199 1.13105 0.86123 1.03184 0.91435 1.37701 1.32552 1.20097 0.47196 0.45861 0.38110 1.13105 0.86123 1.03180 0.91430 1.37724 1.32029 1.20604 0.47208 0.45575 0.38406 1.15913 0.83109 0.83057 0.73563 0.97204 1.00669 1.14603 0.10703 0.17538 0.44518 1.15985 0.83019 0.89406 0.77887 0.91785 1.11428 0.86405 -0.04539 0.21481 0.27617 1.17430 0.81385 0.75923 0.41902 0.87982 0.88566 0.84599 -0.03713 0.22062 0.23583 1.17425 0.81394 0.75965 0.23678 0.84299 0.92460 0.85332 -0.17715 -0.11927 0.19217 1.17438 0.81385 0.75650 0.39829 0.89284 0.92493 0.76457 -0.35379 -0.08080 0.18796 1.17426 0.81421 0.77355 0.27506 0.88396 0.83011 0.88288 -0.11469 0.14571 0.21723 1.17432 0.81398 0.72104 0.77011 0.92543 0.76678 0.88932 0.03126 -0.03523 0.25003 1.17441 0.81387 0.73028 0.75591 0.81257 0.87337 0.86721 0.00515 0.04060 0.25741 1.17440 0.81392 0.73322 0.70018 0.81048 0.88748 0.85588 -0.04786 -0.04324 0.24174 1.17416 0.81432 0.72237 0.72680 0.96561 0.84502 0.93439 0.27492 0.13400 0.21670 1.17483 0.81374 0.80485 0.40046 0.89795 0.69744 0.70021 0.11361 0.07586 0.06803 0.47918 0.17221 0.50711 0.21949 0.50429 0.24568 0.50429 0.24567</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl Cl F F F N N C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.023280 0.019224 0.050034 -0.114880 -0.153636 -0.153844 -0.408776 -0.004708 -0.197193 0.498705 0.521276 0.117711 -0.307038 -0.330785 -0.126203 -0.808279 0.253023 0.348610 0.273394 0.250037 0.250048</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.58863777e-01 3.87903340e-01 1.66891669e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6580 0.9860 0.0042</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1853</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.3588 -111.4038 -117.8716</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5099 0.0105 0.0061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.8140 9.1409 2.6731 7.5099 0.0105 0.0061</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">190.7470 -57.3715 0.0588 68.1041 -15.9621 0.0474 68.6758 -22.4283 -0.0319 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5735.7980 -1984.5819 -198.1639 48.2973 -0.7682 126.8388 -0.2286 -0.7462 -0.2915 -1260.4983 -976.8896 -380.1464 -0.1287 -0.4248 20.9992</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">-2133.4734537</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.086E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.139E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.7834271,6.7960385,1.9873886,5.5834602,0.0078255,0.004525</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H4Cl3F3N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2588638 0.3879033 0.0016689</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.34226097"
                        y3="3.2494917"
                        z3="0.00080062">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000194954 -0.000042968 0.000000736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000416150 -0.000042245 0.000000440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000320372 -0.000432735 0.000000831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000377360 0.002033647 -0.000014283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000390191 0.000292039 -0.000241265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000381738 0.000327384 0.000246320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000644784 -0.000346287 0.000014885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000232703 0.000025541 0.000015306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000206456 -0.000088224 -0.000009407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000702777 0.001164535 -0.000002191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000320010 -0.000627114 -0.000002822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.001174583 0.000471123 -0.000007026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000698436 -0.000840760 -0.000005405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000697428 0.001332236 0.000000969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000506299 -0.000213960 -0.000001585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000125700 0.000298449 -0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000518310 -0.003089432 -0.000010609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000098710 -0.000218925 0.000015150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000093719 -0.000093693 0.000000031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000062732 0.000045643 -0.000027938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000062461 0.000045743 0.000028191</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.14674725"
                        y3="-1.62372245"
                        z3="-0.0021219"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.16619002"
                        y3="1.59396018"
                        z3="-0.00108787"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.97865196"
                        y3="-1.27963388"
                        z3="0.01405993"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.87929021"
                        y3="0.68359577"
                        z3="-1.13789777"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.87796735"
                        y3="0.70665075"
                        z3="1.12659743"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.13877822"
                        y3="1.10673895"
                        z3="0.00127097"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.15057371"
                        y3="-1.18375566"
                        z3="0.00063934"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.18059091"
                        y3="-0.7193754"
                        z3="0.00006068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19753923"
                        y3="0.71502527"
                        z3="0.00046338"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38188716"
                        y3="-1.47715383"
                        z3="-0.00071317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8940214"
                        y3="-0.07097729"
                        z3="0.00164531"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.39705433"
                        y3="1.4438423"
                        z3="0.0001861"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57517388"
                        y3="-0.72265316"
                        z3="-0.00105761"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59814376"
                        y3="0.71030168"
                        z3="-0.00060452"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.34470865"
                        y3="-2.98628103"
                        z3="-0.0011302"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.38807684"
                        y3="-0.01733845"
                        z3="0.00124868"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.48883"
                        y3="2.06557145"
                        z3="0.00248423"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.30088191"
                        y3="-3.33503558"
                        z3="-0.000536"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.86235825"
                        y3="-3.39588792"
                        z3="0.88514486"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.86115438"
                        y3="-3.39536241"
                        z3="-0.88835249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.46390959999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H4Cl3F3N2/c1-2-3(10)4(11)5(12)7-6(2)16-8(17-7)9(13,14)15/h17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,13,9,10,12,17,2,3,1,4,5,6,8,7/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.2/rA:21ClClClFFFNN2C3C3C3C3C3C3C3CCHHHH/rB:;;;;;;;s8;s7s9;s9;s7s8;s1s10;s2s11;s3s13s14;s11;s4s5s6s12;s7;s16;s16;s16;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198648</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H4Cl3F3N2)]</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="Cl"
                        id="a1"
                        x3="-1.34226"
                        y3="3.24949"
                        z3="0.0008"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.14675"
                        y3="-1.62372"
                        z3="-0.00212"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.16619"
                        y3="1.59396"
                        z3="-0.00109"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.97865"
                        y3="-1.27963"
                        z3="0.01406"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.87929"
                        y3="0.6836"
                        z3="-1.1379"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.87797"
                        y3="0.70665"
                        z3="1.1266"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.13878"
                        y3="1.10674"
                        z3="0.00127"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.15057"
                        y3="-1.18376"
                        z3="0.00064"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.18059"
                        y3="-0.71938"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19754"
                        y3="0.71503"
                        z3="0.00046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38189"
                        y3="-1.47715"
                        z3="-0.00071"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.89402"
                        y3="-0.07098"
                        z3="0.00165"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.39705"
                        y3="1.44384"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57517"
                        y3="-0.72265"
                        z3="-0.00106"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59814"
                        y3="0.7103"
                        z3="-0.00061"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.34471"
                        y3="-2.98628"
                        z3="-0.00113"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.38808"
                        y3="-0.01734"
                        z3="0.00125"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.48883"
                        y3="2.06557"
                        z3="0.00248"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.30088"
                        y3="-3.33504"
                        z3="-0.00054"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.86236"
                        y3="-3.39589"
                        z3="0.88515"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.86115"
                        y3="-3.39536"
                        z3="-0.88835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="C 9 H 4 Cl 3 F 3 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.46390959999985</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/C9H4Cl3F3N2/c1-2-3(10)4(11)5(12)7-6(2)16-8(17-7)9(13,14)15/h17H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,13,9,10,12,17,2,3,1,4,5,6,8,7/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.2/rA:21ClClClFFFNN2C3C3C3C3C3C3C3CCHHHH/rB:;;;;;;;s8;s7s9;s9;s7s8;s1s10;s2s11;s3s13s14;s11;s4s5s6s12;s7;s16;s16;s16;/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-2935.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=000198648-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198648</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 35 35 19 19 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 3 3 1 1 1 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.003080 0.000611 0.032147 0.008224</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.456497e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1556.5884453667</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="Cl"
                                 id="a1"
                                 x3="-1.342261"
                                 y3="3.249492"
                                 z3="0.000801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.146747"
                                 y3="-1.623722"
                                 z3="-0.002122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.16619"
                                 y3="1.59396"
                                 z3="-0.001088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.978652"
                                 y3="-1.279634"
                                 z3="0.01406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.87929"
                                 y3="0.683596"
                                 z3="-1.137898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.877967"
                                 y3="0.706651"
                                 z3="1.126597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.138778"
                                 y3="1.106739"
                                 z3="0.001271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.150574"
                                 y3="-1.183756"
                                 z3="0.000639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.180591"
                                 y3="-0.719375"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.197539"
                                 y3="0.715025"
                                 z3="0.000463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.381887"
                                 y3="-1.477154"
                                 z3="-0.000713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.894021"
                                 y3="-0.070977"
                                 z3="0.001645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.397054"
                                 y3="1.443842"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.575174"
                                 y3="-0.722653"
                                 z3="-0.001058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.598144"
                                 y3="0.710302"
                                 z3="-0.000605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.344709"
                                 y3="-2.986281"
                                 z3="-0.00113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.388077"
                                 y3="-0.017338"
                                 z3="0.001249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.48883"
                                 y3="2.065571"
                                 z3="0.002484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.300882"
                                 y3="-3.335036"
                                 z3="-0.000536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.862358"
                                 y3="-3.395888"
                                 z3="0.885145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.861154"
                                 y3="-3.395362"
                                 z3="-0.888352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 4 Cl 3 F 3 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.46390959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H4Cl3F3N2/c1-2-3(10)4(11)5(12)7-6(2)16-8(17-7)9(13,14)15/h17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,13,9,10,12,17,2,3,1,4,5,6,8,7/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.2/rA:21ClClClFFFNN2C3C3C3C3C3C3C3CCHHHH/rB:;;;;;;;s8;s7s9;s9;s7s8;s1s10;s2s11;s3s13s14;s11;s4s5s6s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.622576 0.000000 3.273433 3.217741 0.000000 6.987508 8.132697 8.636911 0.000000 5.928326 8.427988 8.176237 2.278410 0.000000 5.914747 8.432122 8.171135 2.278860 2.264613 0.000000 3.278253 5.949135 5.327295 3.709424 2.997860 2.988241 0.000000 5.086051 5.315561 5.998641 2.829735 3.497022 3.504296 2.290525 0.000000 4.135382 4.067953 4.608310 4.196831 4.443637 4.446856 2.252871 1.409841 0.000000 2.780991 4.589770 4.064815 4.628112 4.232894 4.228238 1.392546 2.328686 1.434500 0.000000 4.726812 2.768742 4.145369 5.364197 5.800174 5.805678 3.609745 2.549401 1.420332 2.491652 0.000000 4.636705 6.237140 6.284758 2.409708 2.410235 2.409619 1.399074 1.338279 2.173577 2.234373 3.564956 0.000000 1.806481 4.119559 2.773202 6.026253 5.450965 5.444088 2.558141 3.659874 2.481792 1.403571 2.921036 3.622962 0.000000 4.159088 1.811565 2.810343 6.577468 6.702988 6.705039 4.140063 3.754173 2.394586 2.778501 1.411809 4.516458 2.466104 0.000000 2.832795 2.801043 1.799894 6.871267 6.576572 6.573478 3.757892 4.200041 2.808654 2.400610 2.502847 4.559600 1.407373 1.433139 0.000000 6.235774 3.115764 5.379532 5.590264 6.484628 6.495064 4.787539 3.078236 2.548340 3.875006 1.509585 4.357566 4.430432 2.576442 3.903310 0.000000 5.748763 7.704158 7.724198 1.393676 1.424870 1.424977 2.514537 2.523282 3.637066 3.659645 4.988349 1.495019 5.003252 6.004818 6.030282 5.586939 0.000000 3.068672 6.735773 5.674652 4.170101 2.987411 2.969557 1.020733 3.266886 3.246983 2.160514 4.559817 2.174630 2.952097 4.928523 4.305824 5.792250 2.818803 0.000000 6.666369 4.209427 6.263833 4.747557 5.909047 5.921861 4.669260 2.595136 2.618426 4.051379 2.149488 3.933406 4.902986 3.463661 4.652115 1.100548 4.961405 5.689432 0.000000 6.724109 3.024276 5.567013 6.273334 7.328125 7.059777 5.482855 3.841046 3.282596 4.522598 2.167288 5.093721 4.941927 2.905107 4.264590 1.105089 6.305786 6.468159 1.796202 0.000000 6.724130 3.024574 5.567204 6.276463 7.046479 7.336487 5.482694 3.840835 3.282450 4.522487 2.167284 5.093620 4.941941 2.905252 4.264707 1.105091 6.305304 6.468212 1.796192 1.773497 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H4Cl3F3N2</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="Cl"
                                 id="a1"
                                 x3="0.932411"
                                 y3="3.040799"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.630756"
                                 y3="-1.891979"
                                 z3="0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.719843"
                                 y3="1.324529"
                                 z3="0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-4.485296"
                                 y3="-1.372087"
                                 z3="-0.013036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.343074"
                                 y3="0.588143"
                                 z3="1.139537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.342015"
                                 y3="0.611929"
                                 z3="-1.124951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.594428"
                                 y3="0.952252"
                                 z3="-0.000435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.655801"
                                 y3="-1.337451"
                                 z3="-0.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.314896"
                                 y3="-0.901993"
                                 z3="-0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.266903"
                                 y3="0.531704"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.869717"
                                 y3="-1.685597"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.374987"
                                 y3="-0.20884"
                                 z3="-0.000938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.948107"
                                 y3="1.234386"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.079056"
                                 y3="-0.957103"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.133037"
                                 y3="0.475019"
                                 z3="0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.799881"
                                 y3="-3.193566"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.867532"
                                 y3="-0.122874"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.923644"
                                 y3="1.918437"
                                 z3="-0.001211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.25125"
                                 y3="-3.519645"
                                 z3="-0.000591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.308244"
                                 y3="-3.613983"
                                 z3="-0.886829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.307649"
                                 y3="-3.61403"
                                 z3="0.886668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 4 Cl 3 F 3 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.46390959999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H4Cl3F3N2/c1-2-3(10)4(11)5(12)7-6(2)16-8(17-7)9(13,14)15/h17H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,13,9,10,12,17,2,3,1,4,5,6,8,7/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.2/rA:21ClClClFFFNN2C3C3C3C3C3C3C3CCHHHH/rB:;;;;;;;s8;s7s9;s9;s7s8;s1s10;s2s11;s3s13s14;s11;s4s5s6s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5667658 0.1952198 0.1495268</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 37494 LenC2= 6255 LenP2D= 19992.</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= 202 RedAO= T EigKep= 1.88D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 192 192 192 192 192 MxSgAt= 21 MxSgA2= 21.</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">-2133.20893883818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.13361464047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075324197714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.41510332126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281488680789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.35238191062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062721410638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.46853418671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116152276090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47304657434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004512387630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47328789609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241321753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47332960311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041707021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47333292080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003317686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344894372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116022916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344916022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344898037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000179847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344928368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344929941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344929973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344929985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344929985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2133.47344929982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2133.47344930</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.126339575244e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.161189411443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.344787941533e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214523120.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143752 IEndB=      143752 NGot=   939524096 MDV=   729183589</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183589 LenY=   729142344</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523680 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=214386039.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 1.44D-14 1.52D-09 XBig12= 4.87D+02 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 1.44D-14 1.52D-09 XBig12= 1.30D+02 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 1.44D-14 1.52D-09 XBig12= 1.02D+00 2.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 1.44D-14 1.52D-09 XBig12= 2.76D-03 7.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.44D-14 1.52D-09 XBig12= 8.11D-07 1.01D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.44D-14 1.52D-09 XBig12= 1.31D-10 1.14D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.44D-14 1.52D-09 XBig12= 2.76D-14 2.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.44D-14 1.52D-09 XBig12= 3.72D-16 4.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 340 with 66 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 146.81 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">211.201 -3.401 165.847 0.001 0.002 63.391</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">397.777 -9.144 337.066 0.009 0.008 101.029</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">PT1171.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 10:24:31 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-100.74561 -100.73476 -100.72850 -24.33092 -24.32585 -24.32566 -14.10703 -14.04604 -10.18529 -10.02751 -10.01256 -10.01211 -10.00127 -10.00107 -9.97833 -9.96613 -9.91139 -9.22430 -9.21357 -9.20742 -7.05055 -7.04008 -7.03597 -7.03583 -7.03359 -7.02547 -7.02455 -7.01940 -7.01869 -1.21365 -1.14039 -1.13143 -0.99485 -0.87027 -0.86438 -0.82368 -0.80370 -0.78504 -0.73942 -0.72497 -0.67278 -0.64865 -0.60956 -0.60211 -0.59220 -0.54471 -0.54104 -0.54026 -0.50680 -0.48779 -0.47534 -0.45189 -0.44015 -0.42247 -0.41188 -0.41139 -0.40176 -0.40088 -0.38468 -0.38230 -0.37762 -0.37691 -0.37119 -0.36627 -0.35300 -0.33951 -0.31597 -0.31304 -0.31016 -0.30347 -0.29593 -0.28014 -0.26976 -0.24406 -0.23447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.11025 -0.08755 -0.06604 -0.05137 -0.02439 -0.00970 0.00253 0.02381 0.03511 0.06204 0.06696 0.09282 0.10583 0.11752 0.13815 0.14913 0.17133 0.17154 0.17944 0.19992 0.20542 0.21725 0.22131 0.22925 0.24804 0.24857 0.26381 0.28305 0.29425 0.30724 0.31065 0.31515 0.32610 0.33620 0.34258 0.34550 0.35569 0.35885 0.37063 0.37780 0.39968 0.40155 0.41790 0.43778 0.45662 0.46425 0.48269 0.49518 0.50108 0.51612 0.52665 0.56014 0.57228 0.59709 0.59718 0.61284 0.63354 0.64267 0.65912 0.67641 0.68927 0.69964 0.71238 0.72794 0.73105 0.74291 0.75333 0.77224 0.80098 0.82621 0.85360 0.87528 0.89101 0.89940 0.90772 0.92954 0.93729 0.96546 0.97052 0.98603 1.02399 1.05646 1.06008 1.07326 1.08744 1.09896 1.10974 1.16095 1.16585 1.17792 1.22971 1.25618 1.30270 1.40482 1.46650 1.74962 1.84666 2.17971 5.81959 5.82255 5.85015 5.85827 5.87547 5.88079 5.88881 5.90198 5.97110 8.70500 8.84350 8.92101 22.20509 22.34409 22.46282 22.51703 22.53438 22.61069 22.61936 22.66276 22.77053 31.43881 31.51476 52.87449 52.91146 53.04069 217.59737 217.75618 217.83744</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl Cl F F F N N C C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">0.023274 0.019199 0.050045 -0.114879 -0.153642 -0.153849 -0.408818 -0.004706 -0.197168 0.498659 0.521156 0.117744 -0.306999 -0.330620 -0.126258 -0.808291 0.253033 0.348617 0.273400 0.250047 0.250058</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl Cl F F F N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.023274 0.019199 0.050045 -0.114879 -0.153642 -0.153849 -0.060202 -0.004706 -0.197168 0.498659 0.521156 0.117744 -0.306999 -0.330620 -0.126258 -0.034787 0.253033</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.67220464e-01 3.82181689e-01 -1.63112469e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11201484e+02 -3.40112806e+00 1.65847258e+02 1.12918193e-03 1.61791666e-03 6.33911055e+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">-20.9756 -5.2628 -1.9815 0.0024 0.0033 0.0035 8.4422 52.4292 78.7165</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">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="57">-20.8337 52.4231 78.7150 94.5356 100.5128 132.7086 164.9488 176.8498 197.5626 202.7687 225.8438 240.5622 269.1570 289.6432 330.8467 364.5822 366.5111 388.7340 389.8342 446.5859 490.8897 505.3360 583.4552 586.8435 641.7563 647.0324 655.5798 658.9580 704.5392 744.1468 791.7183 810.2537 920.6962 939.2139 971.7328 1021.9512 1041.2427 1042.0521 1090.8121 1097.1490 1215.3143 1244.2197 1294.6018 1320.8972 1377.7589 1387.7046 1399.4598 1449.7838 1466.4046 1469.0745 1514.1216 1581.5141 1630.0459 2992.1546 3069.8362 3118.1979 3577.1570</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">16.8991 13.7564 20.7981 14.7382 5.3782 1.0429 12.5210 22.9827 4.1847 26.8343 15.6924 6.0826 5.3154 14.1984 26.4462 10.9083 7.5800 10.7373 8.6529 13.0821 13.2354 11.1600 5.1434 7.2439 1.3208 14.8738 7.1395 6.6751 10.9448 6.8901 8.3029 8.1375 10.8975 9.5649 12.1598 2.2379 1.5213 4.9929 5.6423 4.2758 7.7909 3.4013 3.5123 10.9076 5.7895 6.8572 1.2458 2.9568 1.4509 1.0459 6.3929 9.1168 9.0809 1.0376 1.0971 1.0997 1.0822</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0043 0.0223 0.0759 0.0776 0.0320 0.0108 0.2007 0.4235 0.0962 0.6500 0.4716 0.2074 0.2269 0.7018 1.7056 0.8543 0.5999 0.9560 0.7748 1.5372 1.8791 1.6791 1.0316 1.4698 0.3205 3.6688 1.8079 1.7077 3.2009 2.2480 3.0663 3.1476 5.4426 4.9712 6.7650 1.3771 0.9718 3.1943 3.9556 3.0325 6.7797 3.1023 3.4683 11.2129 6.4750 7.7802 1.4376 3.6616 1.8382 1.3300 8.6352 13.4350 14.2161 5.4731 6.0914 6.2997 8.1591</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.2444 0.5841 0.0607 0.9638 0.0939 1.4516 0.4433 0.2666 11.8367 0.8081 4.5484 2.2106 1.9138 0.0167 0.6627 2.6873 1.3178 0.0108 1.5457 27.4488 0.8694 4.6023 2.2610 4.1847 79.0981 2.6425 20.2828 6.3367 2.0533 30.4200 1.8078 13.9102 70.5832 21.2625 271.3486 1.2359 3.7791 239.8576 51.2328 132.6187 75.3082 291.6595 78.1997 30.3088 50.8070 23.2951 29.6423 31.9241 14.7893 17.2962 50.0974 55.2646 10.3609 6.9530 8.6617 2.8124 102.1757</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 17 17 9 9 9 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 -0.01 0.46 0.01 0.45 -0.29 -0.01 -0.45 -0.29 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.15 -0.01 0.04 -0.17 0.01 -0.04 -0.17 0.00 0.00 -0.17 0.00 0.00 0.16 0.00 0.00 0.29 0.00 0.00 0.24 0.23 0.03 0.17 -0.23 -0.03 0.17 0.00 0.00 -0.19 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 0.00 -0.22 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.34 0.04 0.05 -0.27 -0.04 -0.05 -0.27 0.00 0.00 0.32 0.00 0.00 0.45 0.00 0.00 -0.46 0.00 0.00 0.03 0.11 -0.01 0.04 -0.11 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.40 0.24 -0.01 0.01 -0.24 0.01 0.01 0.27 0.12 0.00 -0.12 -0.07 0.00 0.08 -0.09 0.00 0.28 -0.27 0.00 -0.22 -0.24 0.00 -0.23 -0.24 0.00 -0.02 0.18 0.00 0.00 0.18 0.00 -0.02 0.18 0.00 0.00 0.18 0.00 -0.08 0.11 0.00 -0.02 0.16 0.00 0.05 0.11 0.00 -0.04 0.04 0.00 0.02 0.03 0.00 -0.20 0.12 0.00 -0.04 -0.10 0.00 -0.03 0.18 0.00 -0.23 0.21 0.00 -0.23 0.08 0.00 -0.23 0.08 0.00 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.03 0.12 0.00 0.02 -0.12 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.35 0.00 0.00 -0.04 0.00 0.00 -0.29 0.00 0.00 0.36 0.05 -0.18 0.46 -0.05 0.18 0.46 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.01 0.00 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-2133.398894</scalar>
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               </property>
               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,13,9,10,12,17,2,3,1,4,5,6,8,7/E:(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.2/rA:21ClClClFFFNN2C3C3C3C3C3C3C3CCHHHH/rB:;;;;;;;s8;s7s9;s9;s7s8;s1s10;s2s11;s3s13s14;s11;s4s5s6s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
