<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005729</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.8004"
                        y3="1.7923"
                        z3="0.3770"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.5270"
                        y3="0.2651"
                        z3="1.7469"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.8280"
                        y3="1.0147"
                        z3="0.1669"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.8706"
                        y3="-1.5667"
                        z3="-0.2446"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.3460"
                        y3="-1.9546"
                        z3="0.2805"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.3105"
                        y3="0.1962"
                        z3="-0.3670"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0487"
                        y3="-0.4219"
                        z3="-0.4723"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6016"
                        y3="-0.8281"
                        z3="-0.1400"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5527"
                        y3="0.6734"
                        z3="0.4573"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1927"
                        y3="-0.0216"
                        z3="-1.9407"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7117"
                        y3="0.1685"
                        z3="-0.1698"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4584"
                        y3="1.2994"
                        z3="-0.4553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3065"
                        y3="-0.9887"
                        z3="0.3050"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.8394"
                        y3="1.2726"
                        z3="-0.2607"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6874"
                        y3="-1.0156"
                        z3="0.4997"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.4539"
                        y3="0.1151"
                        z3="0.2169"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.2490"
                        y3="0.0743"
                        z3="-2.2171"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.6923"
                        y3="0.9251"
                        z3="-2.1665"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7668"
                        y3="-0.7905"
                        z3="-2.5960"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.0544"
                        y3="1.0837"
                        z3="-0.7043"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6219"
                        y3="-2.2492"
                        z3="-0.8914"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9898"
                        y3="2.2061"
                        z3="-0.8276"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.7859"
                        y3="-1.9031"
                        z3="0.5470"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4362"
                        y3="2.1528"
                        z3="-0.4809"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.1676"
                        y3="-1.9163"
                        z3="0.8715"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.5291"
                        y3="0.0941"
                        z3="0.3685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.1077095999999</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/C10H10F3NO2/c1-9(16,10(11,12)13)8(15)14-7-5-3-2-4-6-7/h2-6,14,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,11,8,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s1s2s3s7;s7;s6;s11;s11;s12;s13;s14s15;s10;s10;s10;s6;s4;s12;s13;s14;s15;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-4911.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=000005729.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005729</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 5 6 6 6 7 7 7 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 9 9 7 21 8 8 11 20 8 9 10 17 18 19 12 13 14 22 15 23 16 24 16 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3507 1.3529 1.3517 1.4276 0.9726 1.2293 1.3902 1.4153 1.0171 1.5393 1.5225 1.5288 1.0961 1.0944 1.0964 1.3849 1.385 1.3949 1.0864 1.3948 1.0797 1.3948 1.086 1.395 1.0863 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">7 8 8 11 4 4 4 8 8 9 5 5 6 1 1 1 2 2 3 7 7 7 17 17 18 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">21 11 20 20 8 9 10 9 10 10 6 7 7 2 3 7 3 7 7 17 18 19 18 19 19 12 13 13 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.025 127.7629 117.4946 114.7377 107.1693 106.7948 107.996 111.6691 111.4071 111.5257 126.4862 120.739 112.7747 107.2228 107.6708 112.0422 107.3913 111.0146 111.272 110.8486 112.4343 110.7242 108.2367 106.5593 107.8026 119.2811 119.294 121.4249 119.2974 121.3048 119.3978 119.2832 125.2654 115.4515 119.9922 120.0133 119.9945 120.0037 120.0925 119.9038 119.9987 120.0004 120.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">21 21 21 11 11 20 20 8 8 20 20 4 4 9 9 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 6 6 13 13 6 6 12 12 11 11 22 22 11 11 23 23 12 12 24 24 13 13 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">8 9 10 5 7 5 7 12 13 12 13 5 6 5 6 5 6 1 2 3 1 2 3 1 2 3 17 18 19 17 18 19 17 18 19 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-65.7378 174.4646 54.3968 0.1191 179.9964 -179.0357 0.8416 -179.9997 -0.0254 -0.8252 179.1491 -2.1845 177.9303 114.4424 -65.4428 -120.1181 59.9966 176.8503 57.0 -62.5487 59.9964 -59.8539 -179.4026 -65.3775 174.7723 55.2236 51.4075 172.7077 -66.6374 168.8419 -69.8579 50.7969 -65.639 55.6612 176.316 179.9817 -0.0226 0.008 -179.9963 -179.9782 0.0276 -0.0045 -179.9987 -0.0101 179.9949 179.9941 -0.0009 0.0031 -179.9958 179.9979 -0.001 0.0089 -179.9974 -179.9961 -0.0024 -0.0054 -179.999 179.9935 -0.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 35346 LenC2= 6144 LenP2D= 20670.</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= 180 RedAO= T EigKep= 8.19D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 138</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="72">0.00262 0.00370 0.00555 0.01367 0.01492 0.01718 0.01988 0.02051 0.02156 0.02157 0.02157 0.02160 0.02185 0.02214 0.02232 0.02289 0.03601 0.05040 0.05455 0.05851 0.06627 0.07081 0.07981 0.08824 0.13839 0.15096 0.15719 0.15963 0.16000 0.16000 0.16001 0.16023 0.16087 0.16171 0.16618 0.18392 0.21929 0.21972 0.22385 0.23073 0.23859 0.24806 0.25173 0.25973 0.27104 0.29420 0.30967 0.32779 0.34079 0.34156 0.34451 0.35174 0.35238 0.35275 0.35297 0.35701 0.36829 0.38080 0.42128 0.42468 0.42952 0.44781 0.45147 0.45345 0.46494 0.47857 0.47954 0.49229 0.54087 0.54571 0.55887 0.90171</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30427597D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00126992 0.00000195 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000103 0.00000082 0.00000082</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">2.73251 2.65240 2.64383 2.72910 1.90155 2.40227 2.59018 2.70447 1.93694 2.98155 2.93489 2.91720 2.08269 2.08569 2.08218 2.68315 2.68180 2.66231 2.07430 2.66784 2.06203 2.67329 2.06951 2.67062 2.07012 2.06901 1.85172 2.23937 2.02935 2.01254 1.87227 1.86544 1.90966 1.93189 1.95717 1.92430 2.19858 2.04066 2.04326 1.85178 1.84528 1.93305 1.87995 1.97488 1.97046 1.89788 1.97152 1.89786 1.90070 1.88979 1.90450 2.03864 2.14779 2.09675 2.09570 2.09533 2.09214 2.07739 2.09089 2.11490 2.09790 2.08645 2.09884 2.11484 2.07570 2.09264 2.08379 2.09863 2.10076 0.02215 -2.05045 2.14922 0.00802 -3.09244 -3.06323 0.11950 -3.11497 0.03040 -0.04315 3.10222 0.09796 -3.08097 2.12715 -1.05178 -1.99912 1.10514 -3.09614 1.11037 -1.03067 1.15362 -0.92306 -3.06410 -1.02211 -3.09879 1.04336 0.91100 3.02310 -1.14319 2.98619 -1.18490 0.93199 -1.13582 0.97627 3.09316 -3.13690 0.00822 0.00103 -3.13703 3.13636 -0.01005 -0.00134 3.13545 0.00030 -3.14012 3.13837 -0.00205 0.00032 3.14052 -3.13639 0.00380 -0.00130 -3.14141 3.13911 -0.00100 0.00099 3.14110 -3.13919 0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">-0.00035 -0.00012 -0.00002 -0.00012 0.00029 0.00034 -0.00016 0.00003 -0.00003 0.00021 -0.00021 0.00018 0.00001 0.00002 0.00003 -0.00004 -0.00006 0.00007 0.00000 0.00007 0.00002 0.00001 0.00000 0.00008 -0.00001 0.00001 -0.00014 -0.00008 0.00005 0.00003 0.00006 -0.00007 0.00001 0.00010 -0.00013 0.00004 -0.00026 0.00013 0.00014 0.00004 0.00002 0.00003 0.00006 -0.00005 -0.00008 0.00002 0.00007 -0.00005 -0.00004 -0.00001 0.00000 0.00009 -0.00015 0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00006 0.00005 0.00001 0.00004 -0.00004 -0.00007 -0.00004 0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00073 -0.00023 -0.00051 0.00021 0.00038 0.00027 -0.00019 0.00005 0.00002 0.00006 -0.00037 0.00032 0.00003 0.00000 0.00004 -0.00002 -0.00005 0.00008 0.00001 0.00009 0.00003 0.00004 0.00002 0.00009 0.00001 0.00003 -0.00059 -0.00020 0.00006 0.00014 -0.00014 -0.00025 -0.00004 0.00050 -0.00034 0.00025 -0.00023 0.00001 0.00025 -0.00006 -0.00015 -0.00038 0.00019 0.00018 0.00019 -0.00001 0.00024 -0.00033 0.00001 -0.00007 0.00014 0.00011 -0.00022 0.00011 -0.00006 0.00009 -0.00003 -0.00002 0.00012 -0.00010 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00043 0.00005 -0.00008 0.00088 -0.00046 0.00086 -0.00047 0.00021 0.00015 0.00022 0.00016 -0.00011 0.00110 -0.00022 0.00098 0.00022 0.00142 0.00029 0.00051 -0.00003 0.00034 0.00056 0.00002 0.00024 0.00046 -0.00009 0.00079 0.00095 0.00106 0.00038 0.00054 0.00065 0.00096 0.00113 0.00124 -0.00003 -0.00003 0.00003 0.00003 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00005 0.00004 -0.00002 0.00001 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">-0.00138 -0.00006 0.00044 -0.00038 0.00015 0.00009 -0.00013 0.00006 -0.00004 0.00030 -0.00048 0.00027 -0.00003 0.00006 0.00002 -0.00014 -0.00007 0.00001 -0.00004 0.00001 -0.00006 -0.00006 -0.00003 0.00003 -0.00004 0.00000 -0.00004 0.00018 0.00006 -0.00015 0.00053 0.00019 -0.00013 0.00046 -0.00095 -0.00004 -0.00032 -0.00001 0.00035 0.00021 0.00027 0.00067 -0.00005 -0.00040 -0.00061 0.00017 0.00015 -0.00001 -0.00001 -0.00022 -0.00011 0.00006 -0.00012 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00037 -0.00036 -0.00004 0.00011 -0.00008 -0.00007 0.00012 -0.00006 0.00005 -0.00005 0.00000 0.00028 -0.00063 -0.00062 0.00069 0.00001 -0.00109 -0.00176 -0.00096 -0.00089 0.00081 0.00088 0.00036 0.00097 0.00114 0.00175 0.00074 0.00135 0.00014 -0.00033 0.00053 -0.00085 -0.00131 -0.00046 0.00007 -0.00039 0.00047 -0.00149 -0.00128 -0.00132 -0.00151 -0.00130 -0.00134 -0.00163 -0.00142 -0.00146 0.00003 -0.00017 -0.00004 -0.00023 -0.00003 0.00016 0.00004 0.00023 -0.00014 -0.00008 0.00005 0.00012 0.00014 -0.00013 -0.00005 -0.00033 0.00032 0.00017 0.00025 0.00010 -0.00032 -0.00017 -0.00005 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">-0.00065 -0.00029 -0.00007 -0.00018 0.00052 0.00036 -0.00033 0.00011 -0.00002 0.00036 -0.00085 0.00059 0.00000 0.00006 0.00006 -0.00016 -0.00013 0.00010 -0.00003 0.00010 -0.00002 -0.00002 -0.00001 0.00011 -0.00004 0.00002 -0.00063 -0.00001 0.00012 -0.00001 0.00039 -0.00006 -0.00016 0.00095 -0.00128 0.00020 -0.00054 0.00000 0.00060 0.00015 0.00012 0.00029 0.00014 -0.00022 -0.00042 0.00016 0.00039 -0.00033 0.00000 -0.00029 0.00004 0.00017 -0.00033 0.00016 -0.00006 0.00008 -0.00002 -0.00002 0.00049 -0.00046 -0.00003 0.00011 -0.00008 -0.00011 0.00016 -0.00005 0.00006 -0.00007 0.00000 0.00070 -0.00059 -0.00071 0.00157 -0.00044 -0.00022 -0.00223 -0.00075 -0.00074 0.00103 0.00104 0.00025 0.00206 0.00092 0.00273 0.00096 0.00277 0.00043 0.00018 0.00050 -0.00051 -0.00075 -0.00044 0.00031 0.00007 0.00038 -0.00071 -0.00033 -0.00026 -0.00113 -0.00076 -0.00069 -0.00066 -0.00029 -0.00022 0.00000 -0.00020 -0.00001 -0.00021 0.00002 0.00021 0.00003 0.00022 -0.00015 -0.00011 0.00005 0.00009 0.00012 -0.00012 -0.00008 -0.00032 0.00030 0.00020 0.00025 0.00016 -0.00028 -0.00019 -0.00004 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.73187 2.65211 2.64376 2.72893 1.90208 2.40263 2.58986 2.70458 1.93692 2.98191 2.93405 2.91779 2.08269 2.08575 2.08224 2.68298 2.68167 2.66241 2.07428 2.66794 2.06200 2.67327 2.06949 2.67073 2.07009 2.06904 1.85109 2.23936 2.02947 2.01253 1.87267 1.86538 1.90949 1.93285 1.95589 1.92450 2.19804 2.04066 2.04386 1.85193 1.84540 1.93334 1.88009 1.97466 1.97003 1.89804 1.97191 1.89752 1.90070 1.88950 1.90454 2.03881 2.14745 2.09691 2.09564 2.09542 2.09212 2.07736 2.09138 2.11443 2.09787 2.08656 2.09876 2.11473 2.07586 2.09259 2.08385 2.09856 2.10077 0.02286 -2.05104 2.14851 0.00958 -3.09288 -3.06346 0.11726 -3.11572 0.02965 -0.04212 3.10325 0.09821 -3.07891 2.12807 -1.04905 -1.99815 1.10791 -3.09571 1.11055 -1.03017 1.15311 -0.92381 -3.06454 -1.02180 -3.09872 1.04374 0.91030 3.02276 -1.14346 2.98506 -1.18566 0.93131 -1.13648 0.97598 3.09295 -3.13690 0.00802 0.00102 -3.13724 3.13638 -0.00983 -0.00131 3.13566 0.00015 -3.14023 3.13842 -0.00196 0.00044 3.14040 -3.13647 0.00349 -0.00101 -3.14121 3.13936 -0.00084 0.00071 3.14092 -3.13923 0.00098</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">0.000355 0.000080 0.003891 0.001271</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">-1.296322e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 5 6 6 6 7 7 7 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 9 9 7 21 8 8 11 20 8 9 10 17 18 19 12 13 14 22 15 23 16 24 16 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.446 1.4036 1.3991 1.4442 1.0063 1.2712 1.3707 1.4311 1.025 1.5778 1.5531 1.5437 1.1021 1.1037 1.1018 1.4199 1.4191 1.4088 1.0977 1.4118 1.0912 1.4146 1.0951 1.4132 1.0955 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">7 8 8 11 4 4 4 8 8 9 5 5 6 1 1 1 2 2 3 7 7 7 17 17 18 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">21 11 20 20 8 9 10 9 10 10 6 7 7 2 3 7 3 7 7 17 18 19 18 19 19 12 13 13 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">106.0958 128.3063 116.2731 115.3102 107.2734 106.8816 109.4152 110.6892 112.1375 110.2542 125.9695 116.9211 117.0701 106.0993 105.727 110.7556 107.7134 113.1524 112.8988 108.7403 112.9595 108.7392 108.9021 108.2767 109.1199 116.8055 123.0591 120.135 120.075 120.0537 119.8709 119.0254 119.7994 121.1746 120.2007 119.5448 120.2544 121.1714 118.929 119.8995 119.3923 120.2428 120.3648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">21 21 21 11 11 20 20 8 8 20 20 4 4 9 9 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 6 6 13 13 6 6 12 12 11 11 22 22 11 11 23 23 12 12 24 24 13 13 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">8 9 10 5 7 5 7 12 13 12 13 5 6 5 6 5 6 1 2 3 1 2 3 1 2 3 17 18 19 17 18 19 17 18 19 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">1.2692 -117.4823 123.141 0.4594 -177.1836 -175.5104 6.8466 -178.4749 1.7416 -2.4724 177.744 5.6127 -176.5267 121.8767 -60.2627 -114.5409 63.3198 -177.3956 63.6193 -59.0532 66.0978 -52.8873 -175.5598 -58.5625 -177.5476 59.7799 52.1967 173.2107 -65.5002 171.0963 -67.8897 53.3994 -65.0778 55.9362 177.2253 -179.731 0.4711 0.0592 -179.7386 179.7001 -0.5756 -0.0766 179.6478 0.0172 -179.9157 179.8154 -0.1175 0.0186 179.9384 -179.7019 0.218 -0.0746 -179.9898 179.8578 -0.0574 0.0569 179.9719 -179.8622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.8004"
                                 y3="1.7923"
                                 z3="0.3770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.5270"
                                 y3="0.2651"
                                 z3="1.7469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.8280"
                                 y3="1.0147"
                                 z3="0.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.8706"
                                 y3="-1.5667"
                                 z3="-0.2446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.3460"
                                 y3="-1.9546"
                                 z3="0.2805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.3105"
                                 y3="0.1962"
                                 z3="-0.3670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0487"
                                 y3="-0.4219"
                                 z3="-0.4723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6016"
                                 y3="-0.8281"
                                 z3="-0.1400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5527"
                                 y3="0.6734"
                                 z3="0.4573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.1927"
                                 y3="-0.0216"
                                 z3="-1.9407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.7117"
                                 y3="0.1685"
                                 z3="-0.1698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4584"
                                 y3="1.2994"
                                 z3="-0.4553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3065"
                                 y3="-0.9887"
                                 z3="0.3050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.8394"
                                 y3="1.2726"
                                 z3="-0.2607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6874"
                                 y3="-1.0156"
                                 z3="0.4997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.4539"
                                 y3="0.1151"
                                 z3="0.2169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.2490"
                                 y3="0.0743"
                                 z3="-2.2171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.6923"
                                 y3="0.9251"
                                 z3="-2.1665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.7668"
                                 y3="-0.7905"
                                 z3="-2.5960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.0544"
                                 y3="1.0837"
                                 z3="-0.7043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6219"
                                 y3="-2.2492"
                                 z3="-0.8914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9898"
                                 y3="2.2061"
                                 z3="-0.8276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.7859"
                                 y3="-1.9031"
                                 z3="0.5470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.4362"
                                 y3="2.1528"
                                 z3="-0.4809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.1676"
                                 y3="-1.9163"
                                 z3="0.8715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.5291"
                                 y3="0.0941"
                                 z3="0.3685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.1077095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10F3NO2/c1-9(16,10(11,12)13)8(15)14-7-5-3-2-4-6-7/h2-6,14,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,11,8,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s1s2s3s7;s7;s6;s11;s11;s12;s13;s14s15;s10;s10;s10;s6;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.176445 0.000000 2.181735 2.179656 0.000000 3.579748 2.727567 2.783805 0.000000 4.020429 3.440081 4.577551 2.607643 0.000000 2.748994 3.539029 4.252314 3.638983 2.340126 0.000000 2.384459 2.371832 2.374511 1.427562 2.411444 2.441098 0.000000 2.927611 2.909062 3.728238 2.388479 1.229290 1.390196 1.539325 0.000000 1.350682 1.352937 1.351743 2.368918 3.436156 3.017467 1.522450 2.533389 0.000000 2.969152 3.713805 2.861835 2.392413 3.475704 2.964790 1.528782 2.534672 2.522505 0.000000 3.907757 4.652918 5.614062 4.900407 2.990728 1.415280 3.818467 2.519019 4.339733 4.291452 0.000000 4.367270 5.547402 6.323528 6.054516 4.358277 2.416262 4.824636 3.740223 5.131845 5.058081 1.384921 0.000000 4.960421 5.197481 6.454826 5.238178 2.822998 2.416524 4.460182 2.946330 5.137859 5.120669 1.385039 2.415891 0.000000 5.699482 6.751042 7.683643 7.286013 5.312748 3.690945 6.130728 4.914264 6.460148 6.394027 2.398834 1.394901 2.789852 0.000000 6.165655 6.466411 7.791926 6.623070 4.147057 3.690946 5.848086 4.340495 6.464779 6.443537 2.398690 2.789568 1.394818 2.416024 0.000000 6.477260 7.148172 8.330765 7.529259 5.227499 4.185126 6.561034 5.155103 7.032918 6.989365 2.769846 2.415872 2.416084 1.394818 1.394984 0.000000 3.432102 4.033731 2.627365 2.593612 4.333803 4.013449 2.175146 3.483877 2.827750 1.096067 5.367388 6.097477 6.193104 7.450425 7.528780 8.078409 0.000000 2.689445 4.055493 3.164490 3.360232 4.011609 2.789391 2.193569 2.893102 2.772718 1.094361 4.018267 4.505177 5.075563 5.861104 6.310001 6.641722 1.774750 0.000000 3.938364 4.533539 3.891132 2.711078 3.412925 3.202685 2.173807 2.718647 3.476102 1.096365 4.348113 5.177122 5.004684 6.414007 6.275534 6.886917 1.757373 1.770114 0.000000 2.172519 3.576624 3.873475 3.894474 3.207199 1.017143 2.509559 2.067085 2.785528 2.706049 2.059706 2.534303 3.299603 3.923537 4.456203 4.702294 3.675993 2.201340 3.165986 0.000000 4.314791 3.645729 3.636993 0.972630 2.576792 3.854082 1.960415 2.581809 3.219530 2.499489 5.014586 6.212262 5.225836 7.385747 6.577552 7.542227 2.747615 3.544886 2.400971 4.211328 0.000000 3.998488 5.549506 6.021234 6.180404 4.898497 2.659304 4.831367 4.049014 4.963310 4.867745 2.159133 1.086415 3.404384 2.147980 3.875941 3.396329 5.824114 4.122072 5.120439 2.335324 6.412608 0.000000 5.152323 4.974129 6.338289 4.735271 2.149110 2.723832 4.235219 2.706982 5.046766 5.055487 2.193361 3.422407 1.079683 3.867081 2.098951 3.361595 6.074585 5.240198 4.872166 3.724705 4.649460 4.337813 0.000000 6.305643 7.550673 8.367312 8.202429 6.349795 4.567566 6.977326 5.863566 7.205107 7.127506 3.384838 2.154214 3.875859 1.086007 3.400152 2.153940 8.148426 6.473562 7.184279 4.621512 8.328439 2.471420 4.952877 0.000000 7.043811 7.095245 8.544989 7.134715 4.552289 4.568781 6.533102 4.995256 7.213913 7.207758 3.385578 3.875886 2.155239 3.399805 1.086318 2.153382 8.276950 7.186197 6.964775 5.413726 7.022532 4.962251 2.403741 4.296360 0.000000 7.523664 8.174960 9.404439 8.584236 6.222678 5.271164 7.641744 6.220491 8.103022 8.060520 3.855884 3.400087 3.400241 2.154029 2.154183 1.086038 9.150998 7.698403 7.924704 5.771107 8.574217 4.291602 4.246436 2.480757 2.479597 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1731399 0.2864995 0.2649584</array>
                  </module>
               </module>
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                  </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="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="180">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="180">1.13095 0.86129 1.02711 0.89912 1.32534 1.20809 1.41250 0.43552 0.35278 0.49663 1.13098 0.86124 1.03196 0.89509 1.41202 1.39544 1.12860 0.49054 0.46858 0.29908 1.13097 0.86125 1.03061 0.89714 1.13959 1.39479 1.40376 0.31198 0.47014 0.48271 1.13228 0.85946 0.94312 0.91441 1.22513 1.00758 1.23342 0.43641 0.22656 0.42446 1.13247 0.85919 0.97471 0.84468 1.31371 1.06743 1.01777 0.41094 0.22369 0.34521 1.15911 0.83108 0.82179 0.75425 0.98178 1.01013 1.14101 0.14334 0.17135 0.44281 1.17430 0.81384 0.73953 0.53127 0.86943 0.80027 0.90575 0.09569 0.03693 0.05987 1.17443 0.81401 0.78203 0.24561 0.89889 0.85060 0.77507 0.09294 0.09975 0.13659 1.17465 0.81381 0.82473 0.18546 0.74126 0.82187 0.80599 0.07978 0.08798 0.08217 1.17418 0.81428 0.72452 0.70122 0.95670 0.93322 0.85107 0.25405 0.21640 0.11532 1.17433 0.81403 0.77021 0.24093 0.81388 0.95870 0.83773 -0.11587 -0.16176 0.14757 1.17428 0.81409 0.74729 0.53049 0.93154 0.91259 0.81615 0.13106 0.15188 0.25015 1.17428 0.81406 0.75244 0.52960 0.93949 0.93462 0.78642 0.03091 0.16652 0.21197 1.17438 0.81413 0.75756 0.50159 0.92097 0.92525 0.77752 0.00973 0.11306 0.21142 1.17439 0.81406 0.75628 0.52915 0.92835 0.92268 0.77041 0.01349 0.10770 0.23069 1.17437 0.81414 0.75534 0.51294 0.94427 0.90177 0.78330 0.15670 -0.00481 0.21257 0.50682 0.21415 0.51370 0.26828 0.51048 0.24895 0.49729 0.18496 0.49012 0.14443 0.51951 0.24752 0.51097 0.17578 0.51987 0.24541 0.52000 0.24383 0.52002 0.24436</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2102 1.7158 -4.2049</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0507</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.1857 -89.9836 -90.7664</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4910 9.7753 0.7796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2071 0.9950 0.2122 1.4910 9.7753 0.7796</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.1794 6.1365 7.4316 8.8173 -0.7633 -6.5625 -20.8726 -2.7853 -8.1009 -17.8127</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3813.5327 -696.8456 -425.8758 -3.4367 49.2785 12.7960 15.9804 -21.2725 16.8795 -724.5852 -746.0501 -179.8534 -8.1674 9.0721 -3.7753</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.914331"
                                 y3="1.945849"
                                 z3="0.07692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.469843"
                                 y3="0.44597"
                                 z3="1.698129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.983732"
                                 y3="1.017968"
                                 z3="0.115946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.927704"
                                 y3="-1.585538"
                                 z3="-0.30834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.399359"
                                 y3="-2.001293"
                                 z3="0.11291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.31187"
                                 y3="0.196111"
                                 z3="-0.342245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.115668"
                                 y3="-0.423851"
                                 z3="-0.585346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.625957"
                                 y3="-0.79634"
                                 z3="-0.222894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.634275"
                                 y3="0.717839"
                                 z3="0.330972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.272221"
                                 y3="-0.030469"
                                 z3="-2.069865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.725021"
                                 y3="0.111145"
                                 z3="-0.132572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.469403"
                                 y3="1.30948"
                                 z3="-0.293471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.384792"
                                 y3="-1.096125"
                                 z3="0.215547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.866108"
                                 y3="1.30316"
                                 z3="-0.109099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.784918"
                                 y3="-1.08412"
                                 z3="0.396006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.532861"
                                 y3="0.104299"
                                 z3="0.236436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.346009"
                                 y3="0.06139"
                                 z3="-2.30049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.77049"
                                 y3="0.920653"
                                 z3="-2.318439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.852006"
                                 y3="-0.834397"
                                 z3="-2.695306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.044149"
                                 y3="1.133708"
                                 z3="-0.553787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.300966"
                                 y3="-2.283731"
                                 z3="0.055364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.957179"
                                 y3="2.243422"
                                 z3="-0.558545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.806627"
                                 y3="-2.012659"
                                 z3="0.343448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.431513"
                                 y3="2.232693"
                                 z3="-0.234033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.292459"
                                 y3="-2.016698"
                                 z3="0.665704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.618262"
                                 y3="0.098636"
                                 z3="0.38005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.1077095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10F3NO2/c1-9(16,10(11,12)13)8(15)14-7-5-3-2-4-6-7/h2-6,14,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,11,8,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s1s2s3s7;s7;s6;s11;s11;s12;s13;s14s15;s10;s10;s10;s6;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.277399 0.000000 2.268239 2.263260 0.000000 3.694055 2.891812 2.841384 0.000000 4.228045 3.576160 4.686543 2.596697 0.000000 2.862385 3.458826 4.397452 3.697331 2.354059 0.000000 2.468726 2.469066 2.461771 1.444178 2.433434 2.517218 0.000000 3.044568 2.938295 3.831603 2.434783 1.271229 1.370665 1.577770 0.000000 1.445984 1.403591 1.399053 2.408395 3.526483 3.066788 1.553077 2.575431 0.000000 2.939831 3.803134 2.967535 2.439440 3.486584 3.116655 1.543715 2.589990 2.540683 0.000000 4.081042 4.589167 5.785668 4.955550 3.005935 1.431146 3.904115 2.521663 4.425654 4.444221 0.000000 4.445141 5.395208 6.472678 6.124550 4.399563 2.428357 4.910448 3.744424 5.175664 5.237751 1.419859 0.000000 5.268328 5.305053 6.710992 5.360652 2.929395 2.505596 4.620337 3.057239 5.338054 5.295895 1.419149 2.460324 0.000000 5.819032 6.644179 7.858243 7.385130 5.400269 3.729950 6.244279 4.959788 6.541502 6.580445 2.450654 1.408836 2.838355 0.000000 6.462504 6.569530 8.052896 6.768073 4.292961 3.774396 6.017966 4.463370 6.667633 6.624170 2.439514 2.816963 1.411759 2.441481 0.000000 6.706940 7.161784 8.566311 7.668922 5.364286 4.261464 6.719911 5.256952 7.193971 7.186538 2.831993 2.447678 2.460824 1.414645 1.413231 0.000000 3.354544 4.111510 2.675985 2.618398 4.331502 4.151259 2.165852 3.528567 2.803941 1.102110 5.515223 6.277329 6.364932 7.639294 7.709306 8.277344 0.000000 2.609494 4.104538 3.291526 3.414767 4.040945 2.960833 2.220462 2.940975 2.794036 1.103702 4.201418 4.714698 5.268287 6.066196 6.499991 6.850260 1.794691 0.000000 3.926689 4.617719 3.984802 2.723773 3.370149 3.358750 2.165640 2.759975 3.489949 1.101842 4.500752 5.388839 5.147040 6.629815 6.433776 7.088215 1.786158 1.796907 0.000000 2.134232 3.380547 3.997781 3.971074 3.224731 1.024982 2.591945 2.042811 2.768484 2.935662 2.086389 2.533101 3.385821 3.939108 4.525773 4.757432 3.886273 2.477831 3.424600 0.000000 4.247270 3.190371 3.706291 1.006258 1.923329 3.624171 1.975854 2.257302 3.032570 3.097518 4.688211 5.982414 4.836568 7.136220 6.212333 7.241317 3.484502 4.022988 3.141388 4.140432 0.000000 3.934584 5.284121 6.103368 6.211732 4.901197 2.635396 4.868587 4.003175 4.919359 5.034133 2.186769 1.097673 3.454656 2.174881 3.914631 3.441219 5.993282 4.329256 5.343089 2.288405 6.245302 0.000000 5.439334 5.115488 6.539474 4.798036 2.218028 2.753750 4.332593 2.778064 5.213194 5.137135 2.178026 3.446962 1.091178 3.929493 2.185997 3.453305 6.151564 5.337203 4.899787 3.758993 4.126595 4.353216 0.000000 6.359930 7.386091 8.509665 8.291109 6.433065 4.596829 7.074336 5.895182 7.248405 7.309736 3.440401 2.169270 3.933474 1.095136 3.437482 2.182126 8.335146 6.673158 7.412659 4.619693 8.112220 2.495547 5.024592 0.000000 7.387332 7.270444 8.832144 7.298315 4.724295 4.664501 6.720593 5.144871 7.454487 7.384001 3.428804 3.912418 2.165477 3.435629 1.095461 2.177313 8.453575 7.368344 7.102722 5.497125 6.626995 5.010084 2.506636 4.345824 0.000000 7.761704 8.202159 9.649519 8.737497 6.379093 5.356213 7.811444 6.336782 8.275880 8.263080 3.926865 3.440217 3.451064 2.181785 2.181816 1.094875 9.356540 7.908933 8.132236 5.831494 8.276187 4.345642 4.357462 2.517870 2.512766 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1242666 0.2762965 0.2524418</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 35346 LenC2= 6099 LenP2D= 20433.</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= 180 RedAO= T EigKep= 8.86D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">-890.415986710725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.296132060083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.119854650642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.639266600874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343134540791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.689168691714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049902090841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.769918995033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080750303319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774391993916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004472998883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774779968523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000387974607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774823229376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043260853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774826814346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003584969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774814410358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012403988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774814455486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774814602754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774814695651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774814699454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774814699856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774814699918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.774814699913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-890.774814700</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.879893873917e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.424558101481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.480401324290e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   402653184 MDV=   269845028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845028 LenY=   269812187</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.69565363e-01 6.75047051e-01 -1.65432276e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030032981 0.048908857 -0.007025816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001708923 -0.012597289 0.043979871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044875379 0.014605959 -0.011561919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023119772 0.002734419 0.016503133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010104141 -0.039612427 0.009852297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279326 -0.000546352 -0.003311515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504586 -0.011036406 -0.019328012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007298427 0.043519863 -0.006576818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001364045 -0.040899735 -0.011347156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000669093 0.009471635 -0.007601504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029553864 -0.010801475 -0.000282105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006943611 0.018079470 -0.005505015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019650902 -0.026307547 0.011521240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003996267 0.008924876 -0.002534612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005348022 -0.001507610 0.001172330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016586956 -0.000920802 0.002497250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004983992 0.001850877 0.002333799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002435718 0.005760766 -0.004376757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004809812 -0.004121750 -0.001259533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002926002 0.003151891 0.000030812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004421200 -0.014087555 -0.005214293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004591858 0.005460416 -0.002259117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012112690 -0.000536445 -0.001211335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002950513 0.005377475 -0.001379876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778628 -0.005279711 0.002109856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006576322 0.000408601 0.000774793</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048908857</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015432678</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808719005767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808801797730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082791963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808801093786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000703944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808843912137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042818351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808841708578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002203559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808844311029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002602452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808844319953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808844330103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808844330595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808844330655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808844330673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-890.808844331</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">8.867660764067e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.375833006844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.456745342867e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   402653184 MDV=   269845028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845028 LenY=   269812187</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-24.322029 -24.319738 -24.319199 -18.783214 -18.779952 -14.077726 -10.164120 -10.043765 -10.020093 -9.976093 -9.929502 -9.925939 -9.922432 -9.920578 -9.920057 -9.919071 -1.205532 -1.130868 -1.126721 -1.002384 -0.954208 -0.899753 -0.792856 -0.752236 -0.699644 -0.694795 -0.660476 -0.620191 -0.591613 -0.575994 -0.548008 -0.537613 -0.532939 -0.519076 -0.506887 -0.487994 -0.456420 -0.432394 -0.416427 -0.409392 -0.407220 -0.405639 -0.403138 -0.396377 -0.389721 -0.386531 -0.380969 -0.370437 -0.368440 -0.359489 -0.351620 -0.343080 -0.338229 -0.322252 -0.309683 -0.296020 -0.253109 -0.249631 -0.244330 -0.221452 -0.082931 -0.055393 -0.028740 -0.009156 0.020402 0.029026 0.049613 0.072092 0.086676 0.088545 0.104406 0.113580 0.118980 0.122832 0.126825 0.142479 0.147377 0.149007 0.157545 0.164147 0.186352 0.196217 0.207119 0.216375 0.228085 0.237424 0.249165 0.255228 0.266085 0.269200 0.277106 0.286411 0.297303 0.308086 0.324357 0.330574 0.342053 0.344315 0.346714 0.356132 0.361979 0.370894 0.377668 0.388934 0.390765 0.404354 0.417779 0.422020 0.433741 0.451908 0.457683 0.468453 0.486285 0.495727 0.511596 0.572657 0.582104 0.589723 0.599616 0.610192 0.622855 0.642690 0.686096 0.702913 0.709265 0.719833 0.754545 0.771153 0.794653 0.800662 0.865567 0.870816 0.880614 0.893225 0.898034 0.911648 0.923861 0.937814 0.949867 0.964373 0.987623 1.001845 1.017003 1.034149 1.044942 1.077032 1.091030 1.098328 1.113393 1.126233 1.145498 1.179972 1.188181 1.194223 1.258064 1.282096 1.331451 1.427803 1.473529 1.651711 1.745551 1.847758 1.888643 2.111124 22.248274 22.294139 22.442144 22.527308 22.540116 22.557392 22.595979 22.614549 22.657479 22.752599 31.481503 41.499879 41.545407 52.907953 52.939274 53.022151</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">37.167228 37.166388 37.166351 29.117468 29.117119 22.044018 15.964910 15.956333 15.958322 15.957007 15.954738 15.956046 15.955725 15.956115 15.955479 15.954541 3.298437 3.869887 3.878058 2.385543 2.584948 2.133271 1.552481 1.842178 1.730515 1.627652 2.119455 1.900497 1.723385 1.780486 1.814890 1.990785 2.644058 2.099163 1.635284 1.681256 1.372364 1.639634 1.562088 2.492297 2.266688 2.159236 2.216613 1.834315 1.580720 1.957473 2.480453 3.009326 2.107807 3.370619 1.971511 1.576692 1.438956 1.382210 2.299706 1.607159 2.384742 2.350866 1.140723 1.540824 1.969070 1.379280 1.829429 3.125588 3.014813 3.057053 2.523017 1.686021 1.733688 2.119790 1.665617 1.616164 1.234132 1.307394 1.501547 1.867212 1.517505 1.657816 1.440522 1.455943 1.829281 1.954730 1.099779 1.547909 1.444149 1.410703 1.913747 1.466998 1.574998 1.479106 1.795331 1.531315 1.987691 1.592613 1.569375 1.666420 1.952436 1.775233 1.962759 2.166065 1.573655 1.774604 1.708520 1.805482 1.619601 2.138011 1.964905 2.286479 2.079417 2.072578 1.581806 2.031552 2.765056 1.750857 2.506876 2.111678 2.221504 2.286956 2.688395 2.633291 2.309112 2.028527 2.777823 2.711635 2.868583 2.999631 3.082373 2.836618 2.802926 2.747145 2.959294 2.983687 2.878784 2.916271 3.082662 2.988789 3.017549 3.008736 3.046189 2.968235 3.113977 3.126451 3.009839 3.054250 2.877142 2.815164 3.125439 2.815320 2.859203 3.068968 3.113308 2.812933 2.920793 3.197057 3.029577 2.928080 2.887247 3.723277 3.294441 4.996724 5.317001 6.198252 6.414205 6.467242 57.400543 57.400660 57.403162 57.408542 57.406166 57.403692 57.383534 57.392022 57.396152 57.381371 80.071302 105.848047 105.842825 135.438263 135.434300 135.434518</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.867660764067D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2000.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:19:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">F F F O O N C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.149331 -0.113529 -0.122940 -0.402805 -0.189816 -0.456658 -0.026884 0.130089 0.382312 -0.740960 0.520249 -0.459517 -0.340308 -0.205613 -0.247215 -0.250604 0.279024 0.218015 0.240568 0.317747 0.365444 0.232965 0.313246 0.234727 0.236171 0.235623</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">1.13102 0.86127 1.02767 0.91659 1.32680 1.17957 1.40161 0.46830 0.38107 0.50599 1.13103 0.86121 1.03377 0.90515 1.40509 1.40312 1.10136 0.49440 0.48652 0.31706 1.13103 0.86121 1.03356 0.90733 1.10755 1.39600 1.40631 0.32274 0.47777 0.49132 1.13235 0.85940 0.94507 0.92562 1.14394 0.99094 1.30688 0.40660 0.24685 0.48583 1.13252 0.85919 0.97119 0.87656 1.28789 1.04252 1.04531 0.44944 0.22991 0.38229 1.15912 0.83110 0.82352 0.74962 0.97789 1.00747 1.14198 0.12852 0.16276 0.44911 1.17442 0.81388 0.73900 0.54382 0.84306 0.78549 0.90040 0.08246 0.00033 0.10152 1.17448 0.81407 0.78198 0.28330 0.89130 0.84274 0.75937 0.10525 0.07325 0.14288 1.17496 0.81372 0.82558 0.27898 0.71100 0.78809 0.76115 0.08043 0.07742 0.07851 1.17422 0.81431 0.72620 0.69295 0.95269 0.93558 0.83429 0.24594 0.19631 0.10879 1.17439 0.81411 0.76662 0.30030 0.79427 0.95367 0.82274 -0.11506 -0.18895 0.17948 1.17435 0.81411 0.74818 0.55672 0.92336 0.90699 0.79613 0.13118 0.13913 0.25689 1.17436 0.81409 0.75304 0.55005 0.92684 0.92755 0.76990 0.04017 0.15929 0.22392 1.17442 0.81416 0.75749 0.51601 0.91221 0.92989 0.76122 0.00746 0.09862 0.22402 1.17442 0.81411 0.75658 0.53632 0.91542 0.92908 0.75705 0.00440 0.08879 0.23765 1.17441 0.81418 0.75549 0.53146 0.93864 0.89997 0.76624 0.15010 -0.01367 0.23030 0.50469 0.22499 0.50813 0.27990 0.50658 0.24368 0.48788 0.17397 0.45917 0.15223 0.51475 0.25728 0.50664 0.18608 0.51525 0.25223 0.51497 0.25276 0.51505 0.25056</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">F F F O O N C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.199895 -0.138718 -0.134821 -0.443490 -0.276835 -0.431096 0.015625 0.131387 0.410157 -0.681281 0.498420 -0.447030 -0.339190 -0.195494 -0.213822 -0.247118 0.270320 0.211965 0.249738 0.338158 0.388601 0.227963 0.307285 0.232514 0.232268 0.234390</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">1.47710833e+00 6.73062729e-01 -8.71474950e-01</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">3.7544 1.7108 -2.2151</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6828</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.9378 -91.0048 -92.9928</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6726 5.0158 -3.4533</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2926 1.6403 -0.3477 0.6726 5.0158 -3.4533</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">104.9633 4.8072 19.4920 20.1283 5.4601 10.9997 -18.5117 -0.5917 9.5641 -1.8466</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3960.1567 -750.6881 -419.5217 -9.5163 -19.9012 34.8813 -21.0780 -68.9575 1.1704 -776.3454 -789.8989 -200.6794 -39.6098 -36.1772 -3.1970</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-890.8088443</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.9E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.455E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9610457,1.2195557,-0.25851,0.5000717,3.7291194,-2.5674601</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10F3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4771083 0.6730627 -0.871475</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.91433094"
                        y3="1.94584871"
                        z3="0.07691982">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000192935 -0.000299817 0.000048992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013139 -0.000028864 -0.000123626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020090 -0.000042533 -0.000028220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000275349 0.000301505 -0.000198331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000209956 -0.000273379 0.000167611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000100267 -0.000165952 0.000162595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000275524 0.000009586 0.000556238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000087701 0.000361874 -0.000463601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000214037 0.000200367 -0.000037608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000066807 0.000070968 -0.000112229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000173189 0.000075870 -0.000005908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000104029 -0.000040120 0.000015054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000231980 0.000087934 -0.000037953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000054953 0.000024396 0.000004253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031181 -0.000122677 0.000012296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015888 0.000053171 -0.000010681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006660 -0.000005116 -0.000024835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018678 0.000027087 -0.000041608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001121 -0.000036152 -0.000003216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019390 -0.000032388 -0.000008440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000234746 -0.000149156 0.000119628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008895 0.000007415 0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000048078 -0.000046542 0.000002251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010822 -0.000000296 0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010185 0.000012874 -0.000002866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013763 0.000009946 0.000007947</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.46984291"
                        y3="0.44597016"
                        z3="1.69812871"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.98373249"
                        y3="1.01796838"
                        z3="0.11594579"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.92770376"
                        y3="-1.58553794"
                        z3="-0.30834021"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.39935875"
                        y3="-2.00129301"
                        z3="0.11291034"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.3118695"
                        y3="0.19611068"
                        z3="-0.3422446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.11566784"
                        y3="-0.42385091"
                        z3="-0.58534594"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.62595747"
                        y3="-0.79633993"
                        z3="-0.22289373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.63427534"
                        y3="0.71783895"
                        z3="0.33097244"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27222128"
                        y3="-0.03046946"
                        z3="-2.06986518"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72502079"
                        y3="0.11114469"
                        z3="-0.13257244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.46940265"
                        y3="1.30948022"
                        z3="-0.29347145"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.38479174"
                        y3="-1.09612491"
                        z3="0.21554673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86610814"
                        y3="1.30315957"
                        z3="-0.10909891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.78491764"
                        y3="-1.08412025"
                        z3="0.39600619"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.53286133"
                        y3="0.1042986"
                        z3="0.23643552"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.34600897"
                        y3="0.06138959"
                        z3="-2.30048957"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.77049032"
                        y3="0.92065345"
                        z3="-2.31843913"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.85200589"
                        y3="-0.8343972"
                        z3="-2.69530554"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.04414889"
                        y3="1.13370809"
                        z3="-0.55378692"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.300966"
                        y3="-2.28373134"
                        z3="0.05536444"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.95717854"
                        y3="2.24342223"
                        z3="-0.55854542"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.80662671"
                        y3="-2.01265945"
                        z3="0.34344761"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.43151311"
                        y3="2.23269291"
                        z3="-0.23403291"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.29245856"
                        y3="-2.01669792"
                        z3="0.66570403"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.61826215"
                        y3="0.09863609"
                        z3="0.38005033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.1077095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10F3NO2/c1-9(16,10(11,12)13)8(15)14-7-5-3-2-4-6-7/h2-6,14,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,11,8,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s1s2s3s7;s7;s6;s11;s11;s12;s13;s14s15;s10;s10;s10;s6;s4;s12;s13;s14;s15;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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005729</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10F3NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-1.91433"
                        y3="1.94585"
                        z3="0.07692"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-2.46984"
                        y3="0.44597"
                        z3="1.69813"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-3.98373"
                        y3="1.01797"
                        z3="0.11595"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.9277"
                        y3="-1.58554"
                        z3="-0.30834"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.39936"
                        y3="-2.00129"
                        z3="0.11291"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.31187"
                        y3="0.19611"
                        z3="-0.34225"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.11567"
                        y3="-0.42385"
                        z3="-0.58535"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.62596"
                        y3="-0.79634"
                        z3="-0.22289"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.63428"
                        y3="0.71784"
                        z3="0.33097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27222"
                        y3="-0.03047"
                        z3="-2.06987"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72502"
                        y3="0.11115"
                        z3="-0.13257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4694"
                        y3="1.30948"
                        z3="-0.29347"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.38479"
                        y3="-1.09613"
                        z3="0.21555"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86611"
                        y3="1.30316"
                        z3="-0.1091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.78492"
                        y3="-1.08412"
                        z3="0.39601"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.53286"
                        y3="0.1043"
                        z3="0.23644"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.34601"
                        y3="0.06139"
                        z3="-2.30049"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.77049"
                        y3="0.92065"
                        z3="-2.31844"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.85201"
                        y3="-0.8344"
                        z3="-2.69531"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.04415"
                        y3="1.13371"
                        z3="-0.55379"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.30097"
                        y3="-2.28373"
                        z3="0.05536"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.95718"
                        y3="2.24342"
                        z3="-0.55855"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.80663"
                        y3="-2.01266"
                        z3="0.34345"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.43151"
                        y3="2.23269"
                        z3="-0.23403"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.29246"
                        y3="-2.0167"
                        z3="0.6657"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.61826"
                        y3="0.09864"
                        z3="0.38005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.1077095999999</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/C10H10F3NO2/c1-9(16,10(11,12)13)8(15)14-7-5-3-2-4-6-7/h2-6,14,16H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,11,8,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s1s2s3s7;s7;s6;s11;s11;s12;s13;s14s15;s10;s10;s10;s6;s4;s12;s13;s14;s15;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-5581.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=000005729-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005729</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000550 0.000152 0.006605 0.002760</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.560948e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1141.5127439852</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.914331"
                                 y3="1.945849"
                                 z3="0.07692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.469843"
                                 y3="0.44597"
                                 z3="1.698129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.983732"
                                 y3="1.017968"
                                 z3="0.115946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.927704"
                                 y3="-1.585538"
                                 z3="-0.30834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.399359"
                                 y3="-2.001293"
                                 z3="0.11291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.31187"
                                 y3="0.196111"
                                 z3="-0.342245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.115668"
                                 y3="-0.423851"
                                 z3="-0.585346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.625957"
                                 y3="-0.79634"
                                 z3="-0.222894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.634275"
                                 y3="0.717839"
                                 z3="0.330972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.272221"
                                 y3="-0.030469"
                                 z3="-2.069865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.725021"
                                 y3="0.111145"
                                 z3="-0.132572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.469403"
                                 y3="1.30948"
                                 z3="-0.293471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.384792"
                                 y3="-1.096125"
                                 z3="0.215547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.866108"
                                 y3="1.30316"
                                 z3="-0.109099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.784918"
                                 y3="-1.08412"
                                 z3="0.396006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.532861"
                                 y3="0.104299"
                                 z3="0.236436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.346009"
                                 y3="0.06139"
                                 z3="-2.30049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.77049"
                                 y3="0.920653"
                                 z3="-2.318439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.852006"
                                 y3="-0.834397"
                                 z3="-2.695306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.044149"
                                 y3="1.133708"
                                 z3="-0.553787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.300966"
                                 y3="-2.283731"
                                 z3="0.055364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.957179"
                                 y3="2.243422"
                                 z3="-0.558545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.806627"
                                 y3="-2.012659"
                                 z3="0.343448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.431513"
                                 y3="2.232693"
                                 z3="-0.234033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.292459"
                                 y3="-2.016698"
                                 z3="0.665704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.618262"
                                 y3="0.098636"
                                 z3="0.38005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.1077095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10F3NO2/c1-9(16,10(11,12)13)8(15)14-7-5-3-2-4-6-7/h2-6,14,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,11,8,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s1s2s3s7;s7;s6;s11;s11;s12;s13;s14s15;s10;s10;s10;s6;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.277400 0.000000 2.268239 2.263260 0.000000 3.694055 2.891812 2.841383 0.000000 4.228045 3.576160 4.686542 2.596696 0.000000 2.862386 3.458827 4.397452 3.697332 2.354060 0.000000 2.468727 2.469066 2.461771 1.444178 2.433434 2.517219 0.000000 3.044568 2.938295 3.831603 2.434784 1.271229 1.370665 1.577770 0.000000 1.445984 1.403591 1.399052 2.408395 3.526483 3.066788 1.553077 2.575431 0.000000 2.939831 3.803134 2.967534 2.439440 3.486584 3.116655 1.543715 2.589989 2.540682 0.000000 4.081043 4.589167 5.785668 4.955550 3.005935 1.431146 3.904115 2.521663 4.425654 4.444221 0.000000 4.445141 5.395208 6.472677 6.124550 4.399563 2.428357 4.910448 3.744424 5.175664 5.237751 1.419859 0.000000 5.268328 5.305053 6.710992 5.360653 2.929396 2.505596 4.620338 3.057239 5.338054 5.295895 1.419150 2.460324 0.000000 5.819031 6.644180 7.858242 7.385131 5.400269 3.729949 6.244279 4.959788 6.541502 6.580445 2.450654 1.408836 2.838355 0.000000 6.462505 6.569531 8.052896 6.768073 4.292962 3.774396 6.017967 4.463370 6.667633 6.624170 2.439514 2.816963 1.411759 2.441481 0.000000 6.706939 7.161784 8.566310 7.668922 5.364287 4.261463 6.719911 5.256951 7.193970 7.186538 2.831992 2.447677 2.460824 1.414645 1.413231 0.000000 3.354544 4.111511 2.675985 2.618399 4.331502 4.151259 2.165852 3.528568 2.803941 1.102110 5.515223 6.277330 6.364932 7.639294 7.709306 8.277344 0.000000 2.609495 4.104539 3.291526 3.414767 4.040944 2.960832 2.220462 2.940974 2.794036 1.103701 4.201418 4.714698 5.268287 6.066196 6.499991 6.850259 1.794691 0.000000 3.926689 4.617719 3.984802 2.723774 3.370149 3.358750 2.165640 2.759976 3.489948 1.101843 4.500753 5.388840 5.147040 6.629815 6.433777 7.088215 1.786158 1.796907 0.000000 2.134232 3.380547 3.997781 3.971074 3.224731 1.024982 2.591945 2.042811 2.768483 2.935661 2.086389 2.533102 3.385821 3.939108 4.525773 4.757432 3.886273 2.477830 3.424600 0.000000 4.247270 3.190370 3.706290 1.006258 1.923328 3.624172 1.975854 2.257303 3.032569 3.097517 4.688211 5.982414 4.836568 7.136220 6.212334 7.241317 3.484502 4.022987 3.141388 4.140432 0.000000 3.934584 5.284121 6.103368 6.211732 4.901197 2.635396 4.868588 4.003175 4.919359 5.034133 2.186768 1.097673 3.454656 2.174880 3.914631 3.441218 5.993283 4.329256 5.343090 2.288406 6.245302 0.000000 5.439334 5.115488 6.539474 4.798036 2.218029 2.753750 4.332594 2.778064 5.213193 5.137135 2.178026 3.446962 1.091177 3.929493 2.185997 3.453305 6.151564 5.337202 4.899788 3.758993 4.126596 4.353215 0.000000 6.359930 7.386091 8.509665 8.291109 6.433065 4.596829 7.074336 5.895182 7.248405 7.309735 3.440401 2.169270 3.933474 1.095136 3.437482 2.182126 8.335145 6.673158 7.412659 4.619693 8.112220 2.495546 5.024592 0.000000 7.387333 7.270445 8.832144 7.298316 4.724296 4.664501 6.720594 5.144871 7.454487 7.384001 3.428804 3.912417 2.165477 3.435630 1.095462 2.177313 8.453576 7.368344 7.102723 5.497125 6.626996 5.010084 2.506636 4.345824 0.000000 7.761703 8.202159 9.649519 8.737497 6.379093 5.356212 7.811444 6.336781 8.275880 8.263079 3.926864 3.440216 3.451064 2.181786 2.181815 1.094876 9.356540 7.908932 8.132236 5.831494 8.276187 4.345641 4.357461 2.517870 2.512765 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10F3NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.752033"
                                 y3="-1.882071"
                                 z3="-0.098563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.225953"
                                 y3="-0.450611"
                                 z3="-1.805276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-3.797121"
                                 y3="-0.911656"
                                 z3="-0.242838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.692666"
                                 y3="1.685374"
                                 z3="0.087427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.144322"
                                 y3="2.024236"
                                 z3="-0.27856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.501885"
                                 y3="-0.163711"
                                 z3="0.301871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.916332"
                                 y3="0.520811"
                                 z3="0.443448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.408601"
                                 y3="0.842277"
                                 z3="0.107641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.43543"
                                 y3="-0.652203"
                                 z3="-0.432123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.124119"
                                 y3="0.203393"
                                 z3="1.939818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.92202"
                                 y3="-0.120264"
                                 z3="0.130092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.633177"
                                 y3="-1.325554"
                                 z3="0.369948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.619582"
                                 y3="1.053837"
                                 z3="-0.255756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.034312"
                                 y3="-1.359051"
                                 z3="0.226706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.023594"
                                 y3="1.002155"
                                 z3="-0.394115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.73858"
                                 y3="-0.193376"
                                 z3="-0.155955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.205877"
                                 y3="0.146577"
                                 z3="2.142842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.652125"
                                 y3="-0.745422"
                                 z3="2.248246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.703035"
                                 y3="1.027202"
                                 z3="2.53822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.118079"
                                 y3="-1.081855"
                                 z3="0.547413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.039635"
                                 y3="2.351096"
                                 z3="-0.290619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.091839"
                                 y3="-2.234001"
                                 z3="0.664162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.066972"
                                 y3="1.975652"
                                 z3="-0.444299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.573949"
                                 y3="-2.293708"
                                 z3="0.412532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.560351"
                                 y3="1.90912"
                                 z3="-0.693018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.82745"
                                 y3="-0.218673"
                                 z3="-0.267642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.1077095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10F3NO2/c1-9(16,10(11,12)13)8(15)14-7-5-3-2-4-6-7/h2-6,14,16H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,11,8,7,9,1,2,3,6,5,4/E:(3,4)(5,6)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1/rA:26FFFOO1NCC3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s4;s5s6s7;s1s2s3s7;s7;s6;s11;s11;s12;s13;s14s15;s10;s10;s10;s6;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1242665 0.2762965 0.2524418</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= 6786 NPrTT= 35346 LenC2= 6099 LenP2D= 20433.</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= 180 RedAO= T EigKep= 8.86D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">-890.446929472342</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.221501172079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.225428300264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.661225451357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.439724279278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.723437428208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062211976851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.802148034856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078710606648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808020725468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005872690613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808620128716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000599403248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808674862819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054734104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808683444876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008582057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808829369481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145924605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808829467339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808829523894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808829580146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808829604520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808829605281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808829605309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-890.808829605311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-890.808829605</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.867661246470e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.375832963189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.456745264952e+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=135773233.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118258 IEndB=      118258 NGot=   402653184 MDV=   269844732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269844732 LenY=   269811891</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=  16290 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652740 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=135662826.</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= 16290 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 3.22D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 8.01D+01 2.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 3.24D-01 6.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 1.73D-04 1.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 3.62D-08 2.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 4.28D-12 3.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 1.75D-15 6.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 387 with 81 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 124.57 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">178.978 -11.983 120.584 -9.080 -14.093 74.150</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.507 -29.487 262.325 -13.848 -45.614 117.212</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">PT1197.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:24:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-24.32203 -24.31974 -24.31920 -18.78321 -18.77995 -14.07772 -10.16412 -10.04376 -10.02009 -9.97609 -9.92950 -9.92594 -9.92243 -9.92058 -9.92005 -9.91907 -1.20553 -1.13087 -1.12672 -1.00238 -0.95421 -0.89975 -0.79286 -0.75223 -0.69964 -0.69479 -0.66048 -0.62019 -0.59161 -0.57599 -0.54801 -0.53761 -0.53294 -0.51908 -0.50689 -0.48800 -0.45642 -0.43239 -0.41643 -0.40939 -0.40722 -0.40564 -0.40314 -0.39638 -0.38972 -0.38653 -0.38097 -0.37044 -0.36844 -0.35949 -0.35162 -0.34308 -0.33823 -0.32225 -0.30968 -0.29602 -0.25311 -0.24963 -0.24433 -0.22145</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.08293 -0.05539 -0.02874 -0.00915 0.02040 0.02902 0.04961 0.07209 0.08667 0.08855 0.10440 0.11358 0.11898 0.12283 0.12682 0.14249 0.14737 0.14900 0.15756 0.16415 0.18634 0.19622 0.20712 0.21637 0.22809 0.23742 0.24916 0.25523 0.26609 0.26919 0.27710 0.28644 0.29731 0.30810 0.32437 0.33058 0.34205 0.34431 0.34671 0.35613 0.36199 0.37089 0.37767 0.38892 0.39076 0.40435 0.41779 0.42202 0.43374 0.45191 0.45767 0.46846 0.48630 0.49573 0.51159 0.57266 0.58211 0.58972 0.59962 0.61019 0.62287 0.64268 0.68610 0.70292 0.70926 0.71983 0.75454 0.77115 0.79465 0.80067 0.86557 0.87081 0.88061 0.89323 0.89804 0.91165 0.92386 0.93782 0.94987 0.96438 0.98762 1.00184 1.01702 1.03417 1.04496 1.07705 1.09103 1.09833 1.11339 1.12624 1.14549 1.17997 1.18817 1.19424 1.25806 1.28209 1.33146 1.42781 1.47352 1.65171 1.74555 1.84776 1.88862 2.11112 22.24827 22.29414 22.44215 22.52731 22.54011 22.55740 22.59598 22.61455 22.65748 22.75260 31.48151 41.49988 41.54541 52.90795 52.93927 53.02215</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">F F F O O N C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.199904 -0.138720 -0.134817 -0.443488 -0.276866 -0.431150 0.015810 0.131456 0.410133 -0.681480 0.498488 -0.447010 -0.339277 -0.195507 -0.213814 -0.247147 0.270345 0.211989 0.249758 0.338152 0.388597 0.227983 0.307281 0.232519 0.232261 0.234410</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">F F F O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.199904 -0.138720 -0.134817 -0.054891 -0.276866 -0.092998 0.015810 0.131456 0.410133 0.050612 0.498488 -0.219028 -0.031996 0.037012 0.018446 -0.012737</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">1.43562206e+00 -6.62455908e-01 9.45745973e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78978286e+02 -1.19826640e+01 1.20584469e+02 -9.07984200e+00 -1.40933955e+01 7.41495601e+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">-4.3310 -0.0005 0.0006 0.0008 2.5756 5.7865 33.8380 42.3401 74.8456</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">33.7328 42.3317 74.8157 88.0098 104.2529 154.6953 202.0003 206.2008 214.6942 240.2864 283.5672 302.5039 319.2130 352.0816 380.5888 407.1000 415.1804 454.9414 499.7155 511.6116 519.7888 542.9300 590.4447 614.3224 634.5739 687.3952 697.9282 705.5300 773.8587 775.2080 819.9035 845.9807 886.2583 923.5211 925.0819 965.9188 978.2980 986.2288 1002.6490 1027.0454 1055.9115 1069.4159 1091.3792 1105.5856 1131.2666 1175.1760 1185.7840 1192.9079 1215.9163 1262.0230 1326.5288 1365.1867 1388.5736 1396.9228 1437.5189 1457.5156 1473.3080 1484.8666 1538.4507 1608.4211 1613.9522 1625.1896 3006.6538 3109.2095 3116.3428 3121.2365 3137.7721 3150.4960 3169.7234 3197.6651 3323.9604 3501.0309</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.7635 7.1605 8.7000 7.4440 6.0373 6.0854 3.2723 1.4026 2.8883 7.2503 4.3376 6.4263 5.3213 7.2690 6.7634 2.9127 8.7340 7.9292 4.2679 3.5170 2.9117 1.6362 6.5731 6.4838 9.6210 1.5049 2.1183 2.9983 2.3235 2.4692 4.9949 1.2657 4.3167 1.6925 1.9612 8.0951 1.3692 6.1732 1.3143 2.2028 5.2967 3.3528 1.6005 2.9669 2.8952 1.0682 2.9325 1.2272 4.6646 2.1343 1.4117 1.5034 4.7287 1.3151 2.2377 1.0774 1.0565 2.3451 2.0089 4.3462 5.7007 6.4500 1.0356 1.1001 1.0892 1.1013 1.0870 1.0935 1.0999 1.0953 1.0638 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0032 0.0076 0.0287 0.0340 0.0387 0.0858 0.0787 0.0351 0.0784 0.2466 0.2055 0.3465 0.3195 0.5309 0.5772 0.2844 0.8870 0.9669 0.6279 0.5424 0.4635 0.2842 1.3501 1.4417 2.2826 0.4189 0.6079 0.8793 0.8198 0.8743 1.9783 0.5337 1.9977 0.8505 0.9888 4.4500 0.7721 3.5377 0.7785 1.3690 3.4795 2.2592 1.1232 2.1367 2.1830 0.8692 2.4294 1.0289 4.0632 2.0028 1.4636 1.6509 5.3719 1.5120 2.7245 1.3485 1.3511 3.0464 2.8014 6.6246 8.7490 10.0374 5.5156 6.2661 6.2322 6.3214 6.3058 6.3945 6.5109 6.5985 6.9253 7.7759</array>
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