<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179841</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="2.16142"
                        y3="2.67795"
                        z3="0.08948"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.31944"
                        y3="2.1000"
                        z3="-0.74393"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.61613"
                        y3="2.00071"
                        z3="1.34994"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.52273"
                        y3="-0.49437"
                        z3="-0.04954"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.38627"
                        y3="-0.6335"
                        z3="-1.28318"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7538"
                        y3="0.06731"
                        z3="-1.20795"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.67597"
                        y3="-0.56669"
                        z3="0.04048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.83226"
                        y3="-0.21498"
                        z3="1.2556"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.34347"
                        y3="-0.39765"
                        z3="1.18939"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.79245"
                        y3="-0.76439"
                        z3="-0.00344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.90765"
                        y3="0.0646"
                        z3="-0.02348"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7066"
                        y3="0.3048"
                        z3="0.05493"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.27817"
                        y3="-2.07904"
                        z3="-0.11682"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.08657"
                        y3="0.04787"
                        z3="0.00635"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.21867"
                        y3="1.72081"
                        z3="0.18049"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.64928"
                        y3="-2.3262"
                        z3="-0.16744"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.55555"
                        y3="-1.26122"
                        z3="-0.10555"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.77831"
                        y3="-0.18341"
                        z3="-2.09132"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.52912"
                        y3="-1.70214"
                        z3="-1.55612"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.61203"
                        y3="1.16765"
                        z3="-1.14514"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.32902"
                        y3="-0.13685"
                        z3="-2.13612"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.25835"
                        y3="-0.9403"
                        z3="1.98999"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.04287"
                        y3="0.80721"
                        z3="1.64995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.8410"
                        y3="-0.37263"
                        z3="2.15617"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.96797"
                        y3="1.15891"
                        z3="0.06975"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.46247"
                        y3="-0.38683"
                        z3="0.81467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.42852"
                        y3="-0.23407"
                        z3="-0.94778"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.56922"
                        y3="-2.90706"
                        z3="-0.16013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.80894"
                        y3="0.86512"
                        z3="0.05637"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.01627"
                        y3="-3.34945"
                        z3="-0.2538"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.62702"
                        y3="-1.45318"
                        z3="-0.14363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 14 F 3 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.1410095999999</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/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,13,14,9,5,8,6,7,10,12,15,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s1s2s3s12;s13;s14s16;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s13;s14;s16;s17;/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-26685.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=000179841.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179841</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">15 15 15 6 8 11 6 7 18 19 20 21 9 10 9 22 23 24 12 13 25 26 27 14 15 16 28 17 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3465 1.3442 1.345 1.4996 1.5027 1.4937 1.5385 1.5037 1.1069 1.1122 1.1112 1.1109 1.3395 1.4823 1.5014 1.1167 1.1157 1.0898 1.4079 1.4061 1.0999 1.1019 1.1022 1.4045 1.503 1.3941 1.0909 1.395 1.0919 1.3998 1.0905 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">6 6 8 6 6 6 7 7 18 4 4 4 5 5 20 5 5 9 4 4 4 9 9 22 7 7 8 7 7 12 4 4 4 25 25 26 10 10 14 10 10 16 12 12 17 1 1 1 2 2 3 13 13 17 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 11 11 7 18 19 18 19 19 5 20 21 20 21 21 9 10 10 9 22 23 22 23 23 8 24 24 12 13 13 25 26 27 26 27 27 14 15 15 16 28 28 17 29 29 2 3 12 3 12 12 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.4495 110.4103 109.9557 110.8918 109.7964 109.6044 111.4178 108.6266 106.3839 108.8413 113.1198 108.1249 109.9025 109.615 107.174 121.6857 115.8452 122.4056 113.2473 105.9675 112.991 109.1681 108.3151 106.8948 123.1838 122.278 114.5358 122.7305 117.9888 119.2794 115.1277 109.0758 108.7918 108.3916 108.3456 106.793 119.8407 120.5406 119.6167 120.5593 119.2327 120.2073 120.3129 120.7644 118.9226 102.7893 102.9731 115.8969 103.8599 115.1812 114.4646 120.0175 120.0144 119.9681 119.9895 119.9263 120.0841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 7 7 7 18 18 18 19 19 19 6 6 18 18 19 19 5 5 10 10 5 5 9 9 4 4 22 22 23 23 7 7 13 13 7 7 12 12 10 10 15 15 10 10 10 14 14 14 10 10 28 28 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 20 21 5 20 21 9 22 23 9 22 23 25 26 27 25 26 27 4 20 21 4 20 21 4 20 21 9 10 9 10 9 10 8 24 8 24 12 13 12 13 7 24 7 24 7 24 14 15 14 15 16 28 16 28 17 29 17 29 1 2 3 1 2 3 17 30 17 30 16 31 16 31 14 31 14 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">63.0395 -59.426 -177.9532 -174.4503 63.0842 -55.443 -41.4188 -161.0629 82.2086 -164.1899 76.166 -40.5625 -59.7756 178.1561 62.015 63.6058 -58.4626 -174.6037 -52.6586 71.7285 -170.7293 -176.2183 -51.8313 65.7109 67.2662 -168.3468 -50.8045 23.3836 -159.448 146.0078 -36.8237 -97.1231 80.0453 -2.1481 178.4465 -179.1297 1.465 100.7518 -78.8314 -82.1021 98.3147 10.7486 -169.8041 128.543 -52.0096 -115.407 64.0403 -179.8966 0.6135 -0.3186 -179.8086 179.7782 -0.514 0.1802 179.888 0.2901 -179.6398 179.7848 -0.1451 -173.3995 -53.3871 66.9264 7.1095 127.1218 -112.5646 -0.0097 179.901 -179.7146 0.1961 -0.1185 179.9423 179.8127 -0.1264 -0.0223 179.9168 -179.933 0.006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">176</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7786 LenP2D= 25938.</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= 198 RedAO= T EigKep= 6.89D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 9 out of a maximum of 176</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="87">0.00217 0.00369 0.00465 0.00765 0.00827 0.01225 0.01338 0.01529 0.01624 0.01883 0.01964 0.02018 0.02088 0.02090 0.02113 0.02123 0.02129 0.02141 0.03466 0.04317 0.04608 0.05457 0.05978 0.06520 0.06824 0.07285 0.08468 0.08879 0.09094 0.09914 0.10219 0.10479 0.11382 0.12137 0.15637 0.15826 0.15947 0.15989 0.16000 0.16004 0.16007 0.16050 0.16054 0.17728 0.19960 0.22005 0.22540 0.22712 0.24383 0.24729 0.24997 0.25033 0.25105 0.27645 0.28011 0.30427 0.30831 0.31142 0.31623 0.31927 0.31997 0.32169 0.32436 0.32493 0.32545 0.32849 0.32950 0.33439 0.33490 0.33682 0.34499 0.34707 0.34759 0.34846 0.34900 0.35471 0.39471 0.41757 0.43575 0.45665 0.45817 0.46130 0.47551 0.53173 0.54902 0.55594 0.56271</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.72276963D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00129842 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">2.68056 2.68557 2.69419 2.79774 2.79406 2.78398 2.91101 2.88242 2.09266 2.09464 2.11788 2.08954 2.56831 2.83534 2.85758 2.09568 2.12673 2.07232 2.69756 2.68326 2.11704 2.08903 2.08754 2.67806 2.84591 2.66584 2.06987 2.66206 2.06659 2.67087 2.07013 2.06869 1.95199 1.97702 1.95461 1.93537 1.91132 1.91381 1.91275 1.92082 1.86856 1.92490 1.95051 1.89114 1.90320 1.91863 1.87474 2.10949 2.04207 2.13136 1.96833 1.89427 1.95100 1.90907 1.88659 1.85069 2.15117 2.10173 2.03029 2.16202 2.06888 2.05217 1.97991 1.91414 1.91570 1.88133 1.88638 1.88369 2.10982 2.11083 2.06242 2.12306 2.06623 2.09364 2.10056 2.08561 2.09695 1.84146 1.83514 1.96378 1.84609 1.97785 1.98644 2.09395 2.09254 2.09669 2.08648 2.09311 2.10359 1.12220 -0.99793 -3.06018 -2.93216 1.23089 -0.83136 -0.76660 -2.88470 1.36344 -3.00736 1.15773 -0.87731 -1.10659 3.07213 1.00548 1.12086 -0.98361 -3.05026 -0.85757 1.29042 -2.94177 -2.97055 -0.82256 1.22843 1.26717 -2.86802 -0.81703 0.30225 -2.86393 2.41439 -0.75179 -1.81838 1.29863 0.02915 -3.11265 -3.08658 0.05481 1.89465 -1.22943 -1.27187 1.88724 0.19407 -2.94733 2.30373 -0.83766 -1.97187 1.16993 3.13138 -0.02699 -0.02757 3.09724 -3.13264 -0.01509 0.02536 -3.14027 0.01236 3.14159 -3.11291 0.01633 -2.93760 -0.85022 1.26026 0.18765 2.27504 -1.89767 -0.00770 3.12770 -3.12488 0.01051 0.00612 -3.14067 -3.12303 0.01337 -0.00849 3.13833 3.13931 0.00295</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">0.00017 0.00010 0.00010 0.00003 -0.00001 0.00005 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00000 0.00001 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00016 -0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00008 -0.00009 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00004 -0.00003 -0.00003 0.00005 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">0.00010 0.00002 0.00000 0.00018 0.00020 0.00021 -0.00006 0.00006 -0.00006 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00001 -0.00005 -0.00007 0.00004 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00006 0.00019 0.00003 0.00000 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00018 -0.00028 -0.00032 -0.00015 0.00023 -0.00026 0.00000 0.00012 0.00008 -0.00011 -0.00010 -0.00009 0.00017 0.00001 0.00013 -0.00021 0.00012 0.00009 0.00005 -0.00017 -0.00009 0.00004 0.00001 0.00018 0.00018 -0.00007 -0.00011 0.00011 -0.00002 -0.00009 -0.00017 -0.00009 0.00001 0.00006 0.00013 0.00008 0.00008 0.00006 -0.00015 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00007 -0.00011 -0.00004 -0.00004 0.00011 0.00012 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00026 0.00020 0.00015 -0.00057 -0.00063 -0.00068 0.00051 0.00054 0.00049 0.00131 0.00134 0.00128 0.00086 0.00096 0.00091 0.00010 0.00020 0.00015 -0.00108 -0.00117 -0.00090 -0.00113 -0.00122 -0.00096 -0.00121 -0.00130 -0.00104 0.00104 0.00096 0.00123 0.00114 0.00140 0.00131 -0.00032 -0.00022 -0.00023 -0.00013 -0.00148 -0.00120 -0.00157 -0.00129 -0.00043 -0.00053 -0.00059 -0.00069 -0.00035 -0.00045 0.00025 0.00020 -0.00002 -0.00008 -0.00028 -0.00031 -0.00002 -0.00005 0.00009 -0.00001 0.00014 0.00005 -0.00059 -0.00062 -0.00049 -0.00064 -0.00068 -0.00055 0.00000 0.00002 0.00003 0.00005 -0.00011 -0.00012 -0.00001 -0.00002 0.00006 0.00007 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">0.00029 0.00012 0.00023 0.00006 0.00000 0.00008 0.00001 0.00018 0.00000 -0.00007 -0.00005 0.00003 0.00002 -0.00026 -0.00015 0.00003 0.00005 -0.00004 0.00013 -0.00002 -0.00003 0.00000 -0.00006 0.00003 -0.00052 -0.00009 0.00000 -0.00009 0.00001 -0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00009 -0.00006 -0.00007 0.00007 0.00001 0.00016 -0.00014 0.00007 -0.00002 0.00001 0.00007 0.00002 -0.00007 0.00004 0.00003 0.00002 0.00010 0.00005 0.00012 -0.00023 -0.00007 0.00004 -0.00002 -0.00002 0.00010 0.00001 -0.00012 -0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00007 0.00003 0.00012 -0.00016 0.00005 0.00001 -0.00006 0.00000 -0.00007 0.00007 -0.00005 -0.00019 -0.00007 0.00000 0.00010 0.00018 0.00006 -0.00008 0.00002 -0.00003 -0.00001 0.00004 0.00017 0.00021 0.00017 0.00017 0.00022 0.00017 0.00003 -0.00020 -0.00021 0.00005 -0.00018 -0.00019 -0.00025 -0.00023 -0.00031 -0.00026 -0.00023 -0.00032 -0.00042 -0.00042 -0.00035 -0.00040 -0.00041 -0.00034 -0.00052 -0.00052 -0.00045 0.00052 0.00047 0.00043 0.00038 0.00067 0.00062 -0.00031 -0.00010 -0.00025 -0.00004 0.00151 0.00226 0.00145 0.00220 0.00001 -0.00019 0.00023 0.00003 0.00009 -0.00011 0.00056 -0.00039 -0.00018 -0.00113 -0.00026 -0.00032 0.00044 0.00038 -0.00020 -0.00024 0.00072 0.00069 0.00204 0.00200 0.00221 0.00112 0.00107 0.00129 -0.00032 -0.00015 -0.00025 -0.00009 0.00034 0.00007 0.00037 0.00011 -0.00008 0.00018 -0.00025 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">0.00039 0.00014 0.00024 0.00024 0.00020 0.00029 -0.00005 0.00024 -0.00006 -0.00003 -0.00004 -0.00001 0.00005 -0.00025 -0.00016 -0.00002 -0.00002 0.00000 0.00014 0.00001 -0.00001 -0.00004 -0.00007 -0.00003 -0.00033 -0.00006 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00018 -0.00030 -0.00030 -0.00025 0.00017 -0.00034 0.00007 0.00012 0.00024 -0.00025 -0.00004 -0.00011 0.00017 0.00008 0.00015 -0.00029 0.00016 0.00013 0.00007 -0.00007 -0.00004 0.00016 -0.00022 0.00011 0.00022 -0.00010 -0.00013 0.00021 -0.00001 -0.00021 -0.00022 -0.00006 -0.00002 0.00005 0.00013 0.00015 0.00011 0.00018 -0.00031 0.00009 -0.00003 -0.00006 -0.00002 -0.00008 0.00010 -0.00012 -0.00030 -0.00011 -0.00004 0.00022 0.00030 0.00005 -0.00007 0.00002 -0.00004 -0.00001 0.00005 0.00043 0.00041 0.00032 -0.00039 -0.00042 -0.00051 0.00055 0.00035 0.00028 0.00136 0.00116 0.00110 0.00060 0.00073 0.00060 -0.00016 -0.00003 -0.00016 -0.00149 -0.00159 -0.00126 -0.00154 -0.00163 -0.00130 -0.00173 -0.00182 -0.00149 0.00157 0.00142 0.00166 0.00152 0.00207 0.00193 -0.00064 -0.00032 -0.00049 -0.00017 0.00003 0.00106 -0.00013 0.00091 -0.00042 -0.00072 -0.00035 -0.00065 -0.00026 -0.00056 0.00081 -0.00019 -0.00021 -0.00122 -0.00054 -0.00063 0.00042 0.00033 -0.00011 -0.00024 0.00087 0.00074 0.00145 0.00137 0.00172 0.00048 0.00040 0.00074 -0.00032 -0.00013 -0.00023 -0.00004 0.00023 -0.00004 0.00036 0.00009 -0.00002 0.00025 -0.00021 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">2.68095 2.68571 2.69443 2.79798 2.79427 2.78427 2.91096 2.88266 2.09260 2.09461 2.11784 2.08953 2.56836 2.83509 2.85742 2.09565 2.12671 2.07232 2.69770 2.68328 2.11703 2.08900 2.08747 2.67803 2.84558 2.66578 2.06987 2.66202 2.06657 2.67081 2.07012 2.06867 1.95180 1.97671 1.95431 1.93512 1.91149 1.91347 1.91282 1.92095 1.86879 1.92465 1.95047 1.89103 1.90338 1.91871 1.87489 2.10920 2.04223 2.13148 1.96840 1.89420 1.95096 1.90923 1.88637 1.85080 2.15139 2.10163 2.03016 2.16222 2.06886 2.05196 1.97969 1.91408 1.91568 1.88137 1.88651 1.88384 2.10993 2.11102 2.06210 2.12316 2.06620 2.09358 2.10054 2.08553 2.09704 1.84135 1.83484 1.96366 1.84606 1.97807 1.98674 2.09400 2.09246 2.09671 2.08644 2.09310 2.10364 1.12264 -0.99752 -3.05986 -2.93256 1.23047 -0.83187 -0.76606 -2.88435 1.36372 -3.00600 1.15890 -0.87622 -1.10599 3.07286 1.00608 1.12070 -0.98364 -3.05042 -0.85907 1.28884 -2.94303 -2.97209 -0.82419 1.22713 1.26544 -2.86984 -0.81852 0.30381 -2.86251 2.41605 -0.75027 -1.81631 1.30056 0.02851 -3.11297 -3.08707 0.05463 1.89467 -1.22838 -1.27199 1.88815 0.19365 -2.94805 2.30338 -0.83831 -1.97212 1.16937 3.13220 -0.02719 -0.02778 3.09603 -3.13318 -0.01571 0.02578 -3.13994 0.01225 3.14135 -3.11204 0.01706 -2.93615 -0.84884 1.26198 0.18813 2.27543 -1.89693 -0.00801 3.12757 -3.12511 0.01047 0.00635 -3.14071 -3.12267 0.01345 -0.00851 3.13859 3.13911 0.00302</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">0.000170 0.000029 0.005573 0.001299</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">-4.232533e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">15 15 15 6 8 11 6 7 18 19 20 21 9 10 9 22 23 24 12 13 25 26 27 14 15 16 28 17 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4185 1.4211 1.4257 1.4805 1.4786 1.4732 1.5404 1.5253 1.1074 1.1084 1.1207 1.1057 1.3591 1.5004 1.5122 1.109 1.1254 1.0966 1.4275 1.4199 1.1203 1.1055 1.1047 1.4172 1.506 1.4107 1.0953 1.4087 1.0936 1.4134 1.0955 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">6 6 8 6 6 6 7 7 18 4 4 4 5 5 20 5 5 9 4 4 4 9 9 22 7 7 8 7 7 12 4 4 4 25 25 26 10 10 14 10 10 16 12 12 17 1 1 1 2 2 3 13 13 17 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">8 11 11 7 18 19 18 19 19 5 20 21 20 21 21 9 10 10 9 22 23 22 23 23 8 24 24 12 13 13 25 26 27 26 27 27 14 15 15 16 28 28 17 29 29 2 3 12 3 12 12 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.8406 113.2747 111.9909 110.8886 109.5107 109.6531 109.5926 110.055 107.0604 110.2884 111.7562 108.3542 109.0456 109.9297 107.4144 120.8646 117.002 122.1177 112.7768 108.5334 111.7839 109.3818 108.0939 106.0369 123.2529 120.42 116.3271 123.8744 118.538 117.5804 113.4406 109.6719 109.7615 107.7922 108.0813 107.9275 120.8838 120.9418 118.1677 121.6425 118.3865 119.9567 120.3533 119.4968 120.1462 105.5082 105.1458 112.516 105.7734 113.3227 113.8149 119.9743 119.8935 120.1312 119.5464 119.9264 120.5266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 7 7 7 18 18 18 19 19 19 6 6 18 18 19 19 5 5 10 10 5 5 9 9 4 4 22 22 23 23 7 7 13 13 7 7 12 12 10 10 15 15 10 10 10 14 14 14 10 10 28 28 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 20 21 5 20 21 9 22 23 9 22 23 25 26 27 25 26 27 4 20 21 4 20 21 4 20 21 9 10 9 10 9 10 8 24 8 24 12 13 12 13 7 24 7 24 7 24 14 15 14 15 16 28 16 28 17 29 17 29 1 2 3 1 2 3 17 30 17 30 16 31 16 31 14 31 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">64.2975 -57.1771 -175.3354 -168.0007 70.5248 -47.6335 -43.9232 -165.2809 78.1195 -172.309 66.3332 -50.2664 -63.4029 176.02 57.6095 64.2206 -56.3565 -174.767 -49.1353 73.9358 -168.5511 -170.2002 -47.1291 70.384 72.6032 -164.3257 -46.8126 17.3175 -164.0912 138.3341 -43.0747 -104.1853 74.406 1.67 -178.3418 -176.848 3.1402 108.5552 -70.4413 -72.8726 108.1309 11.1193 -168.8694 131.9942 -47.9944 -112.9796 67.0318 179.4149 -1.5466 -1.5796 177.4588 -179.4871 -0.8644 1.4528 -179.9245 0.7081 180.0 -178.3564 0.9355 -168.3123 -48.7138 72.2075 10.7517 130.3501 -108.7286 -0.4411 179.2038 -179.0427 0.6023 0.3509 -179.947 -178.9364 0.7658 -0.4866 179.8131 179.8693</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="2.161424"
                                 y3="2.677953"
                                 z3="0.089483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.319436"
                                 y3="2.099999"
                                 z3="-0.743934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.616128"
                                 y3="2.000706"
                                 z3="1.349938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.522733"
                                 y3="-0.494366"
                                 z3="-0.049537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.386267"
                                 y3="-0.633498"
                                 z3="-1.283177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.7538"
                                 y3="0.06731"
                                 z3="-1.207952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.675967"
                                 y3="-0.566687"
                                 z3="0.040477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.832256"
                                 y3="-0.214977"
                                 z3="1.2556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.343473"
                                 y3="-0.397645"
                                 z3="1.189395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.792445"
                                 y3="-0.764392"
                                 z3="-0.003435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.907647"
                                 y3="0.0646"
                                 z3="-0.023479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.706596"
                                 y3="0.304795"
                                 z3="0.054934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.278174"
                                 y3="-2.079035"
                                 z3="-0.116821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.086573"
                                 y3="0.047868"
                                 z3="0.006349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.218673"
                                 y3="1.720811"
                                 z3="0.180491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.649275"
                                 y3="-2.326196"
                                 z3="-0.167437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.555545"
                                 y3="-1.261216"
                                 z3="-0.105545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.778313"
                                 y3="-0.183413"
                                 z3="-2.091321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.529115"
                                 y3="-1.702135"
                                 z3="-1.556115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.61203"
                                 y3="1.167647"
                                 z3="-1.145144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.329021"
                                 y3="-0.136853"
                                 z3="-2.136118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.258355"
                                 y3="-0.940297"
                                 z3="1.989993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.042867"
                                 y3="0.807205"
                                 z3="1.649946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.841004"
                                 y3="-0.372626"
                                 z3="2.15617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.967974"
                                 y3="1.158906"
                                 z3="0.069748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.462473"
                                 y3="-0.386827"
                                 z3="0.814672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.428524"
                                 y3="-0.234069"
                                 z3="-0.947784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.56922"
                                 y3="-2.90706"
                                 z3="-0.160132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.808936"
                                 y3="0.865115"
                                 z3="0.056369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.016275"
                                 y3="-3.349445"
                                 z3="-0.253801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.627015"
                                 y3="-1.453179"
                                 z3="-0.143634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 F 3 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.1410095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,13,14,9,5,8,6,7,10,12,15,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s1s2s3s12;s13;s14s16;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.102745 0.000000 2.106027 2.117117 0.000000 6.510958 4.687769 5.031310 0.000000 5.043413 3.266835 4.228701 2.470974 0.000000 5.714737 3.713747 4.651584 1.499554 1.538485 0.000000 4.310554 2.952515 3.158434 2.849107 1.503679 2.505577 0.000000 5.887760 4.392085 4.099939 1.502731 2.951514 2.480913 2.499961 0.000000 4.790972 3.569489 3.101274 2.508681 2.484164 2.820014 1.339460 1.501408 0.000000 3.705736 2.996133 3.083581 4.323864 2.530150 3.836462 1.482312 3.876272 2.473761 0.000000 7.537515 5.655466 6.012227 1.493690 3.804510 2.458056 4.278987 2.453865 3.793161 5.760094 0.000000 2.416597 2.405236 2.396303 5.291073 3.498105 4.641811 2.536986 4.723657 3.329166 1.407920 6.619067 0.000000 4.842688 4.333218 4.385655 5.056126 3.247955 4.696188 2.476006 4.717403 3.377322 1.406085 6.547386 2.428104 0.000000 2.789294 3.525793 3.423727 6.631747 4.704618 5.965305 3.812552 6.054936 4.606885 2.433698 7.994293 1.404531 2.794494 0.000000 1.346545 1.344237 1.344994 5.238402 3.804051 4.521325 2.973535 4.616618 3.474239 2.528188 6.349522 1.502975 3.811924 2.513586 0.000000 5.034433 5.035047 5.015795 6.439191 4.516160 6.000397 3.767802 6.043961 4.637061 2.431861 7.927402 2.803606 1.394119 2.420250 4.306500 0.000000 4.183140 4.709321 4.625877 7.119917 5.118823 6.541263 4.290616 6.614479 5.140331 2.809267 8.566805 2.428324 2.419788 1.395047 3.799378 1.399764 0.000000 4.646006 2.869577 4.307796 3.434736 1.106924 2.178475 2.168395 3.927029 3.335925 2.676581 4.624811 3.319568 3.423620 4.403527 3.574234 4.476741 4.887463 0.000000 5.959299 4.304997 5.172837 2.775427 1.112154 2.179910 2.136869 3.437376 3.045321 2.946153 4.109112 4.134377 3.177183 5.177681 4.720455 4.447114 5.305877 1.776701 0.000000 5.156665 3.102216 4.164184 2.189069 2.183042 1.111209 2.856913 2.779158 3.083739 4.077588 2.782931 4.564563 5.170307 5.920635 4.091159 6.390945 6.709629 2.466401 3.094713 0.000000 6.559071 4.500325 5.682072 2.125832 2.179096 1.110880 3.458471 3.428794 3.881939 4.682801 2.644974 5.509374 5.392205 6.766397 5.431309 6.664004 7.265306 2.551526 2.454826 1.788247 0.000000 6.788054 5.433079 4.906199 2.104384 3.783184 3.390678 3.257134 1.116684 2.145274 4.518150 2.789991 5.472243 5.129862 6.720820 5.513581 6.440133 7.136070 4.835350 4.018153 3.832786 4.204201 0.000000 5.746250 4.325166 3.860401 2.193764 3.663763 2.966241 3.174931 1.115671 2.133474 4.462421 2.613277 5.035263 5.488464 6.391247 4.599424 6.746967 7.134364 4.484039 4.343623 2.850977 3.912469 1.793274 0.000000 4.753083 3.983855 2.899301 3.474426 3.492059 3.894823 2.130975 2.191110 1.089842 2.735970 4.634611 3.371106 3.545312 4.497155 3.539499 4.625758 5.023404 4.252166 4.002768 4.050636 4.966845 2.488665 2.548816 0.000000 7.289459 5.431799 5.790484 2.199150 4.227498 2.779688 4.625997 2.802693 4.100423 6.073455 1.099926 6.729013 7.037999 8.131061 6.213099 8.380016 8.862172 4.901561 4.759699 2.650757 3.038257 3.319155 2.515304 4.871409 0.000000 8.248793 6.484137 6.552573 2.126267 4.590999 3.410888 4.852048 2.672450 4.136024 6.319482 1.101869 7.242313 7.011959 8.598170 7.034347 8.397985 9.106921 5.516115 4.777235 3.792399 3.649831 2.558485 2.824516 4.812255 1.785702 0.000000 8.195310 6.207131 6.841898 2.122885 4.075767 2.704194 4.865603 3.405271 4.613235 6.314546 1.102205 7.225355 7.005298 8.573024 7.019956 8.380738 9.081734 4.789019 4.210781 3.152205 2.414436 3.720071 3.677474 5.540674 1.785457 1.769389 0.000000 5.812899 5.047163 5.135044 4.751568 3.202225 4.581186 2.658586 4.563074 3.431732 2.159956 6.232617 3.414072 1.090925 3.885406 4.685617 2.159649 3.410267 3.600498 2.793496 5.262493 5.174442 4.810564 5.488107 3.711784 6.873532 6.609322 6.613487 0.000000 2.449852 3.787088 3.627246 7.457397 5.570490 6.730862 4.707936 6.834485 5.424540 3.429007 8.753629 2.175728 3.886228 1.091880 2.730766 3.402847 2.147488 5.172508 6.138865 6.539416 7.534014 7.546192 7.034916 5.250058 8.781836 9.386235 9.356666 4.977141 0.000000 6.097388 6.099968 6.079210 7.138055 5.274311 6.773358 4.632817 6.805035 5.459244 3.419152 8.631181 3.894104 2.157244 3.407984 5.396988 1.090498 2.161826 5.272489 5.007017 7.271618 7.357081 7.085872 7.590467 5.435808 9.174865 9.044772 9.027835 2.488485 4.299655 0.000000 4.816610 5.616108 5.499754 8.206496 6.174949 7.610591 5.379720 7.689715 6.207886 3.898463 9.655458 3.414491 3.406927 2.156061 4.668626 2.161985 1.089196 5.884162 6.320998 7.763731 8.306697 8.185015 8.194715 6.029587 9.946473 10.190840 10.161041 4.310423 2.466524 2.490471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7700881 0.3274399 0.2634896</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.94073 -9.93443 -9.92636 -9.92233 -9.92019 -9.92009 -9.91837 -9.91468 -9.90707 -9.90546 -9.89679 -9.89625 -1.23486 -1.12669 -1.12495 -0.83477 -0.81391 -0.74679 -0.72613 -0.69215 -0.68238 -0.64073 -0.62056 -0.57833 -0.57658 -0.56837 -0.54495 -0.52756 -0.52355 -0.51449 -0.46858 -0.45161 -0.43314 -0.43112 -0.41440 -0.40701 -0.40441 -0.39878 -0.39386 -0.38402 -0.37807 -0.36346 -0.36064 -0.35543 -0.35114 -0.34900 -0.34371 -0.33484 -0.33386 -0.32636 -0.32329 -0.31694 -0.29224 -0.27856 -0.25210 -0.24109 -0.21257 -0.16343</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.06630 -0.05336 -0.01286 0.06457 0.06681 0.07626 0.08772 0.09503 0.10153 0.11727 0.12354 0.12506 0.13647 0.14077 0.14387 0.14645 0.15272 0.15831 0.16440 0.17236 0.17687 0.18739 0.19460 0.19683 0.20134 0.20609 0.21357 0.22251 0.22927 0.23960 0.24516 0.25309 0.25811 0.26655 0.27535 0.27987 0.29730 0.30193 0.30454 0.31139 0.32064 0.32792 0.34069 0.34211 0.34838 0.35103 0.35966 0.37513 0.37900 0.39072 0.39932 0.40050 0.40575 0.41982 0.42675 0.43307 0.44403 0.45905 0.46339 0.47388 0.48141 0.50308 0.52648 0.53909 0.54679 0.55659 0.58936 0.60213 0.60805 0.61484 0.63053 0.66250 0.68303 0.69390 0.72236 0.74375 0.75435 0.78679 0.80764 0.82580 0.84580 0.86534 0.88429 0.90756 0.91539 0.93419 0.94555 0.95540 0.96498 0.96733 0.98817 1.01094 1.03662 1.03913 1.05082 1.06906 1.07636 1.08003 1.11398 1.12359 1.13350 1.15412 1.15756 1.16739 1.18700 1.20869 1.21748 1.22674 1.24391 1.25881 1.32269 1.37376 1.43350 1.48155 1.57345 1.82677 1.94494 2.23722 22.26372 22.41486 22.49488 22.55540 22.56424 22.58343 22.60184 22.62408 22.67007 22.67776 22.70261 22.76489 22.79041 31.53639 52.93187 52.98825 53.08666</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-24.29665 -24.29449 -24.29150 -13.98891 -10.14464 -9.94073 -9.93443 -9.92636 -9.92233 -9.92019 -9.92009 -9.91837 -9.91468 -9.90707 -9.90546 -9.89679 -9.89625 -1.23486 -1.12669 -1.12495 -0.83477 -0.81391 -0.74679 -0.72613 -0.69215 -0.68238 -0.64073 -0.62056 -0.57833 -0.57658 -0.56837 -0.54495 -0.52756 -0.52355 -0.51449 -0.46858 -0.45161 -0.43314 -0.43112 -0.41440 -0.40701 -0.40441 -0.39878 -0.39386 -0.38402 -0.37807 -0.36346 -0.36064 -0.35543 -0.35114 -0.34900 -0.34371 -0.33484 -0.33386 -0.32636 -0.32329 -0.31694 -0.29224 -0.27856 -0.25210 -0.24109 -0.21257 -0.16343 -0.06630 -0.05336 -0.01286 0.06457 0.06681 0.07626 0.08772 0.09503 0.10153 0.11727 0.12354 0.12506 0.13647 0.14077 0.14387 0.14645 0.15272 0.15831 0.16440 0.17236 0.17687 0.18739 0.19460 0.19683 0.20134 0.20609 0.21357 0.22251 0.22927 0.23960 0.24516 0.25309 0.25811 0.26655 0.27535 0.27987 0.29730 0.30193 0.30454 0.31139 0.32064 0.32792 0.34069 0.34211 0.34838 0.35103 0.35966 0.37513 0.37900 0.39072 0.39932 0.40050 0.40575 0.41982 0.42675 0.43307 0.44403 0.45905 0.46339 0.47388 0.48141 0.50308 0.52648 0.53909 0.54679 0.55659 0.58936 0.60213 0.60805 0.61484 0.63053 0.66250 0.68303 0.69390 0.72236 0.74375 0.75435 0.78679 0.80764 0.82580 0.84580 0.86534 0.88429 0.90756 0.91539 0.93419 0.94555 0.95540 0.96498 0.96733 0.98817 1.01094 1.03662 1.03913 1.05082 1.06906 1.07636 1.08003 1.11398 1.12359 1.13350 1.15412 1.15756 1.16739 1.18700 1.20869 1.21748 1.22674 1.24391 1.25881 1.32269 1.37376 1.43350 1.48155 1.57345 1.82677 1.94494 2.23722 22.26372 22.41486 22.49488 22.55540 22.56424 22.58343 22.60184 22.62408 22.67007 22.67776 22.70261 22.76489 22.79041 31.53639 52.93187 52.98825 53.08666</array>
                     <matrix cols="198"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13094 0.86128 1.02811 0.88961 1.29241 1.24416 1.41336 0.40172 0.38207 0.49599 1.13094 0.86129 1.02643 0.90064 1.28070 1.38587 1.28313 0.39815 0.47329 0.39792 1.13095 0.86129 1.02701 0.90084 1.35022 1.40195 1.19672 0.44809 0.48051 0.33764 1.15954 0.83075 0.84244 0.76542 0.88596 1.19547 0.88697 0.06688 0.40022 0.05731 1.17425 0.81410 0.72464 0.65746 0.88297 0.91536 0.88606 0.09478 0.19009 0.17703 1.17435 0.81419 0.73086 0.63747 0.86735 0.90696 0.84779 0.09571 0.20112 0.13178 1.17430 0.81386 0.74764 0.40412 0.88856 0.80622 0.92177 -0.12144 0.21777 -0.12069 1.17432 0.81418 0.73240 0.64630 0.88051 0.93097 0.82901 0.08465 0.19733 0.09860 1.17437 0.81400 0.74813 0.53288 0.89664 0.77504 0.94425 0.06340 0.23820 0.15828 1.17435 0.81372 0.75697 0.43835 0.92840 0.92264 0.75651 -0.14148 -0.12775 0.21465 1.17429 0.81429 0.73606 0.68006 0.80986 0.92142 0.94890 0.10759 0.20665 0.23111 1.17424 0.81385 0.74834 0.44797 0.93650 0.86856 0.84154 -0.10323 -0.01037 0.23206 1.17436 0.81396 0.75453 0.53436 0.93594 0.93004 0.76250 0.10871 0.13778 0.23684 1.17436 0.81399 0.75287 0.55604 0.92684 0.94975 0.74966 0.10774 0.10570 0.23513 1.17464 0.81368 0.82071 0.28990 0.73809 0.91748 0.72183 0.10226 0.11396 0.08363 1.17440 0.81409 0.75842 0.51649 0.92795 0.94578 0.74239 -0.01730 0.13218 0.23262 1.17437 0.81413 0.75479 0.52550 0.94758 0.91645 0.76188 0.13173 -0.03624 0.23623 0.51117 0.26353 0.50824 0.26423 0.51289 0.27830 0.51460 0.27024 0.50971 0.26274 0.50905 0.29160 0.51737 0.24441 0.51549 0.28408 0.51470 0.26082 0.51443 0.25635 0.51635 0.22383 0.51384 0.22072 0.51766 0.24360 0.51768 0.24153</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3442 -2.3300 -0.2421</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3677</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.6731 -101.9561 -98.2211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4246 -1.1770 -0.0362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.6103 -6.6727 -2.9377 -8.4246 -1.1770 -0.0362</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.1524 -22.3293 -2.3340 23.9990 3.6510 -0.0136 -4.5932 2.3207 -4.9750 1.9967</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3466.8305 -1174.1908 -456.0341 -61.7140 -17.4402 -52.1358 -34.6414 -4.2092 -50.1935 -839.5026 -707.9235 -293.6903 -14.5286 -11.0001 27.5339</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="2.43384"
                                 y3="2.635119"
                                 z3="0.171407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.385731"
                                 y3="2.158616"
                                 z3="-0.658017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.774267"
                                 y3="2.019408"
                                 z3="1.574353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.539107"
                                 y3="-0.471222"
                                 z3="-0.014192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.437456"
                                 y3="-0.631962"
                                 z3="-1.319431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.835721"
                                 y3="0.007593"
                                 z3="-1.225747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.690224"
                                 y3="-0.502064"
                                 z3="0.00395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.855082"
                                 y3="-0.042497"
                                 z3="1.224528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.354464"
                                 y3="-0.21536"
                                 z3="1.15448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.79146"
                                 y3="-0.736584"
                                 z3="-0.02449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.972055"
                                 y3="-0.129427"
                                 z3="0.000319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.763737"
                                 y3="0.297306"
                                 z3="0.128712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.265115"
                                 y3="-2.058351"
                                 z3="-0.236059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.149595"
                                 y3="0.002105"
                                 z3="0.103685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.345889"
                                 y3="1.734014"
                                 z3="0.29982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.644045"
                                 y3="-2.354728"
                                 z3="-0.264323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.592151"
                                 y3="-1.321376"
                                 z3="-0.088611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.857816"
                                 y3="-0.137764"
                                 z3="-2.123227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.534138"
                                 y3="-1.70044"
                                 z3="-1.598068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.728665"
                                 y3="1.123193"
                                 z3="-1.230323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.437544"
                                 y3="-0.270733"
                                 z3="-2.110618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.254811"
                                 y3="-0.636332"
                                 z3="2.071537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.071805"
                                 y3="1.034213"
                                 z3="1.470063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.806723"
                                 y3="-0.096882"
                                 z3="2.0971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.166917"
                                 y3="0.97358"
                                 z3="0.021721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.451805"
                                 y3="-0.574555"
                                 z3="0.891253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.464802"
                                 y3="-0.547318"
                                 z3="-0.895716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.530419"
                                 y3="-2.861745"
                                 z3="-0.356583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.874854"
                                 y3="0.811822"
                                 z3="0.223262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.977603"
                                 y3="-3.386984"
                                 z3="-0.41672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.664325"
                                 y3="-1.541645"
                                 z3="-0.105868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 F 3 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.1410095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,13,14,9,5,8,6,7,10,12,15,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s1s2s3s12;s13;s14s16;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.260475 0.000000 2.258658 2.270201 0.000000 6.734976 4.768115 5.227993 0.000000 5.280468 3.398353 4.505049 2.479198 0.000000 6.051793 3.914967 4.991991 1.480500 1.540439 0.000000 4.430546 2.945352 3.311906 2.849108 1.525309 2.524888 0.000000 6.020913 4.346464 4.188796 1.478555 2.971340 2.450864 2.527375 0.000000 4.841788 3.456759 3.114800 2.490768 2.510115 2.812349 1.359092 1.512166 0.000000 3.755551 2.991346 3.186234 4.338703 2.579901 3.892719 1.500399 3.916513 2.503324 0.000000 7.906912 5.862970 6.333664 1.473219 3.806267 2.466969 4.298017 2.447002 3.798215 5.795461 0.000000 2.432330 2.445878 2.456535 5.360151 3.634322 4.803490 2.583890 4.759178 3.322379 1.427488 6.750518 0.000000 4.853927 4.328299 4.488501 5.064460 3.242248 4.697283 2.510574 4.813835 3.491762 1.419922 6.532910 2.435324 0.000000 2.729405 3.587432 3.445948 6.706465 4.844413 6.131185 3.874061 6.108553 4.630119 2.474447 8.123373 1.417170 2.812858 0.000000 1.418491 1.421140 1.425705 5.368879 3.995852 4.774280 3.038642 4.653949 3.438373 2.552728 6.593825 1.505990 3.830891 2.508253 0.000000 5.013244 5.062138 5.099986 6.468503 4.554100 6.044231 3.823831 6.148454 4.751627 2.471432 7.938953 2.821825 1.410704 2.438375 4.326809 0.000000 4.130756 4.766098 4.676190 7.182140 5.223711 6.661589 4.361029 6.702737 5.218959 2.861811 8.647212 2.451623 2.445397 1.408700 3.812084 1.413363 0.000000 4.877419 2.994430 4.581395 3.427616 1.107386 2.176858 2.164644 3.899438 3.316028 2.735579 4.629955 3.483254 3.428832 4.586724 3.772403 4.542409 5.034163 0.000000 6.137830 4.411565 5.406502 2.835409 1.108436 2.179477 2.171349 3.529974 3.132773 2.968767 4.103924 4.224777 3.133526 5.266116 4.867444 4.434431 5.357330 1.781897 0.000000 5.558977 3.331531 4.576018 2.162857 2.180764 1.120734 2.884464 2.720498 3.060627 4.159818 2.848918 4.765579 5.202025 6.131098 4.395046 6.472642 6.872564 2.426391 3.087885 0.000000 6.937200 4.757017 6.046743 2.108438 2.181012 1.105736 3.474575 3.393310 3.873390 4.738504 2.613570 5.691273 5.368850 6.954709 5.719305 6.688614 7.389788 2.583183 2.435102 1.794563 0.000000 6.831811 5.340014 4.851147 2.111481 3.847267 3.385610 3.296976 1.108984 2.151635 4.558036 2.737850 5.461875 5.270376 6.730264 5.470280 6.573098 7.212240 4.856975 4.190351 3.778232 4.202079 0.000000 5.878905 4.212785 3.971619 2.165114 3.637102 2.894318 3.190856 1.125416 2.147158 4.504912 2.669299 5.071955 5.593181 6.452755 4.623333 6.867601 7.237856 4.380299 4.388186 2.723554 3.828567 1.784932 0.000000 4.655467 3.754981 2.692857 3.473271 3.515227 3.894748 2.135187 2.227131 1.096627 2.732134 4.663426 3.261473 3.685581 4.431247 3.349050 4.752050 5.062293 4.220834 4.093263 4.031648 4.965514 2.506950 2.608284 0.000000 7.781684 5.718239 6.229132 2.176811 4.276135 2.814921 4.713663 2.797094 4.151086 6.199117 1.120292 6.964392 7.115482 8.373461 6.562944 8.495326 9.055399 4.940065 4.792826 2.745008 3.014285 3.232601 2.547718 4.946147 0.000000 8.544213 6.629275 6.779325 2.118707 4.583166 3.415330 4.844090 2.671540 4.121470 6.312147 1.105469 7.307918 6.970616 8.656609 7.203328 8.369417 9.127486 5.512042 4.776238 3.846937 3.627779 2.494728 2.930453 4.822761 1.798324 0.000000 8.582260 6.450373 7.184379 2.119239 4.050458 2.707196 4.858810 3.400135 4.605255 6.319468 1.104677 7.349464 6.928935 8.689563 7.281435 8.331793 9.125731 4.785273 4.156092 3.223199 2.379551 3.700888 3.718143 5.554956 1.800988 1.787223 0.000000 5.841001 5.031482 5.254867 4.732111 3.125946 4.507710 2.681053 4.680779 3.583217 2.166735 6.153874 3.425812 1.095329 3.908141 4.713476 2.175544 3.437840 3.531048 2.674381 5.221569 5.053188 5.017589 5.611697 3.931027 6.878406 6.524978 6.449024 0.000000 2.324569 3.842458 3.591288 7.527909 5.717084 6.912180 4.755453 6.857437 5.409994 3.459228 8.899632 2.174966 3.906355 1.093591 2.692947 3.432152 2.174332 5.367111 6.235856 6.768776 7.751779 7.506357 7.061164 5.123883 9.045463 9.452768 9.504133 5.001655 0.000000 6.075138 6.126149 6.168318 7.150610 5.281835 6.780297 4.685370 6.920948 5.594164 3.457989 8.601318 3.917265 2.174976 3.433123 5.422227 1.095464 2.179922 5.308487 4.959418 7.318822 7.330377 7.252621 7.726725 5.609385 9.248782 8.981953 8.920053 2.503638 4.341038 0.000000 4.743132 5.683587 5.535051 8.273482 6.287447 7.739829 5.455638 7.781959 6.290733 3.956491 9.739890 3.442408 3.440721 2.172898 4.680443 2.183516 1.094703 6.044390 6.377525 7.938644 8.442423 8.262772 8.304595 6.072296 10.148692 10.211052 10.208416 4.346803 2.504076 2.519312 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7595223 0.3131479 0.2534602</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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7745 LenP2D= 25748.</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= 198 RedAO= T EigKep= 7.33D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31.</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">-856.720302157593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.822648674958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102346517365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.980747297711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158098622754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.989545913796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008798616085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.998606003710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009060089914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999483909826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000877906116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999515493582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031583756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999528971476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013477895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999677207122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148235646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999677513885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999677615708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999677710673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999677719835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999677720484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999677720570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.999677720571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-856.999677721</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.538166026457e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.531794375258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.559740873198e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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">1.35420447e-01 -9.16701491e-01 -9.52638183e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064157032 0.032925449 -0.007306570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049350267 0.003587270 -0.057595043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030456456 -0.000130545 0.068962208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001673508 0.018375967 0.000676331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006749535 -0.001079204 -0.010764344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003113168 -0.011487740 -0.000717864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007527161 -0.001069409 -0.007725327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009945688 -0.012560368 -0.003621280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011379072 0.002872878 0.012168682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008227225 -0.002099169 0.003619412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002660984 -0.018324150 -0.001934284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005462466 0.004209035 -0.000951366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003855329 -0.003744620 -0.001717160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006953504 0.010280980 0.000678448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013334893 -0.032487481 -0.002017882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005924275 -0.010532284 -0.001229763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009593286 -0.003101172 -0.000429737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000663543 0.001029300 0.001446834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001243263 0.001970423 -0.000915698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000932431 0.003760891 0.002468689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000342246 0.000139206 0.003077343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001583144 0.004627491 -0.000478108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001802559 0.003019838 -0.000355315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005436598 0.000983558 0.002532518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002587621 0.010326611 0.001308828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000760486 -0.000166439 0.002770677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000616821 0.000296544 -0.002174671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002444004 -0.001250606 0.000314746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000703017 0.003190398 0.000030427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317844 -0.003260678 -0.000053435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003843373 -0.000301975 -0.000067297</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068962208</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014833418</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">-857.021247283814</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021358525903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111242089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021357515950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001009953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021511831591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154315641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021511761377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021512067149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021512197793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021512215022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021512215325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021512215360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021512215360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-857.021512215</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">8.528926919678e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.492101087853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.540545174009e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.528926919678D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1988.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 03:49:06 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.139633 -0.138360 -0.135226 -0.090966 -0.516726 -0.407574 0.267878 -0.388264 -0.345191 0.263639 -0.630234 0.050538 -0.389035 -0.372069 0.223825 -0.227029 -0.226422 0.225298 0.227531 0.208806 0.215156 0.227550 0.199349 0.238220 0.200429 0.224482 0.229221 0.259820 0.265441 0.238749 0.240795</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13102 0.86124 1.03046 0.90822 1.22721 1.27983 1.40493 0.39996 0.42226 0.50070 1.13103 0.86124 1.03003 0.91536 1.26164 1.38482 1.26164 0.41562 0.48118 0.41941 1.13103 0.86124 1.03016 0.91697 1.35322 1.40375 1.14969 0.46852 0.49136 0.35864 1.15938 0.83093 0.83242 0.73057 0.89598 1.22452 0.89453 0.05511 0.41069 0.04674 1.17426 0.81411 0.72507 0.65697 0.87601 0.91825 0.88153 0.08538 0.18887 0.17950 1.17434 0.81421 0.73089 0.63375 0.87431 0.91113 0.84105 0.09702 0.21247 0.11400 1.17436 0.81392 0.74648 0.42820 0.87456 0.80479 0.90912 -0.11081 0.20994 -0.10431 1.17431 0.81419 0.73197 0.64728 0.87676 0.92185 0.84552 0.08257 0.19266 0.09798 1.17441 0.81401 0.74927 0.54606 0.89378 0.76821 0.93315 0.05817 0.23629 0.16088 1.17439 0.81377 0.75563 0.46526 0.91798 0.91104 0.75360 -0.14239 -0.12060 0.20334 1.17429 0.81432 0.73514 0.68172 0.80073 0.92635 0.94860 0.09242 0.21538 0.22991 1.17428 0.81388 0.74868 0.46281 0.93096 0.85588 0.84048 -0.09724 -0.06855 0.23854 1.17439 0.81398 0.75396 0.55155 0.92979 0.92081 0.76103 0.10591 0.13332 0.23918 1.17439 0.81401 0.75363 0.56401 0.91987 0.94368 0.74702 0.10229 0.09806 0.23455 1.17491 0.81361 0.81062 0.41428 0.69296 0.89006 0.68984 0.09179 0.11035 0.08203 1.17443 0.81412 0.75839 0.52765 0.91848 0.93821 0.74195 -0.01366 0.13062 0.23442 1.17440 0.81415 0.75454 0.53864 0.94262 0.90700 0.75985 0.12691 -0.02509 0.23530 0.51049 0.26532 0.51071 0.26557 0.51009 0.28866 0.51639 0.26909 0.51277 0.25881 0.50519 0.30226 0.51373 0.25135 0.50856 0.30209 0.51313 0.26485 0.51340 0.26031 0.51457 0.23302 0.51207 0.22074 0.51503 0.24942 0.51477 0.24625</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.165834 -0.161990 -0.164571 -0.080864 -0.499949 -0.403161 0.253758 -0.385103 -0.334241 0.267993 -0.618853 0.100281 -0.383935 -0.351519 0.229556 -0.224619 -0.228329 0.224183 0.223721 0.201253 0.214529 0.228422 0.192547 0.234920 0.189353 0.222026 0.226290 0.252410 0.267192 0.235556 0.238980</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.79577026e-03 -1.04804302e+00 -2.08435116e-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">-0.0173 -2.6639 -0.5298</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7161</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.6536 -102.4535 -98.6985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2878 -0.6553 0.7785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6149 -7.1849 -3.4300 -8.2878 -0.6553 0.7785</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.2374 -26.0262 -8.1018 20.4952 -5.3318 -2.1957 -8.2589 0.8793 -10.3343 0.8609</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3589.1508 -1180.0546 -480.7782 -68.7163 -24.4509 -79.1601 -67.8455 -24.9579 -90.1633 -865.3861 -735.0814 -299.5659 -18.8855 -18.3760 20.0846</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">-857.0215122</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.396E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.746E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.8919423,-5.341821,-2.5501213,-6.1617455,-0.4872104,0.5787984</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14F3N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0067958 -1.048043 -0.2084351</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="2.43383973"
                        y3="2.63511881"
                        z3="0.17140666">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000135991 0.000103159 -0.000015944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000062431 0.000053456 -0.000063536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009477 0.000057792 0.000084983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000039661 -0.000053040 0.000033024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005469 -0.000048024 -0.000076262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018981 0.000057966 -0.000030302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000142566 0.000017169 0.000026852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000042417 -0.000006724 0.000010465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000082994 -0.000004786 -0.000013119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000154447 -0.000032815 0.000044618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000077642 0.000011870 -0.000007898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012613 0.000145766 0.000045177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000042970 0.000014879 -0.000029932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000021633 -0.000004785 -0.000008850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018213 -0.000367354 -0.000065873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008357 0.000032380 0.000006457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000028929 -0.000020692 -0.000003849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001557 -0.000004230 0.000017800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000033170 0.000008434 0.000020515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002452 -0.000010295 0.000008497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009253 0.000001110 0.000009732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011502 0.000006703 -0.000006665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018140 0.000017865 0.000008156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004078 -0.000005753 -0.000009729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007717 0.000002889 0.000008224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011201 0.000017383 0.000004048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000015293 0.000016269 0.000018019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000754 -0.000000944 0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011870 0.000001703 -0.000007582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013776 -0.000004203 0.000002848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009236 -0.000003146 -0.000010495</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="0.3857314"
                        y3="2.15861551"
                        z3="-0.65801674"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.77426738"
                        y3="2.01940818"
                        z3="1.57435266"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.53910743"
                        y3="-0.47122208"
                        z3="-0.01419181"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.43745619"
                        y3="-0.63196214"
                        z3="-1.31943107"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.83572116"
                        y3="0.00759334"
                        z3="-1.22574664"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.69022444"
                        y3="-0.50206444"
                        z3="0.00395011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.85508227"
                        y3="-0.04249719"
                        z3="1.22452848"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35446364"
                        y3="-0.2153604"
                        z3="1.15447967"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.79146041"
                        y3="-0.73658359"
                        z3="-0.0244901"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.97205518"
                        y3="-0.12942673"
                        z3="0.00031883"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.76373749"
                        y3="0.29730577"
                        z3="0.12871206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.26511472"
                        y3="-2.05835122"
                        z3="-0.23605883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.14959484"
                        y3="0.00210498"
                        z3="0.10368541"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3458891"
                        y3="1.7340144"
                        z3="0.29981975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6440445"
                        y3="-2.35472762"
                        z3="-0.26432256"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.59215054"
                        y3="-1.32137644"
                        z3="-0.0886108"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.85781556"
                        y3="-0.13776438"
                        z3="-2.12322708"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.53413828"
                        y3="-1.70043972"
                        z3="-1.59806835"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.72866524"
                        y3="1.12319334"
                        z3="-1.23032265"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.43754369"
                        y3="-0.27073261"
                        z3="-2.11061763"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.25481132"
                        y3="-0.63633208"
                        z3="2.07153694"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.07180467"
                        y3="1.03421307"
                        z3="1.4700634"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.80672314"
                        y3="-0.09688171"
                        z3="2.09710005"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.16691658"
                        y3="0.97358016"
                        z3="0.02172137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.45180481"
                        y3="-0.5745551"
                        z3="0.89125272"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.46480171"
                        y3="-0.54731833"
                        z3="-0.8957159"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.53041912"
                        y3="-2.8617449"
                        z3="-0.35658268"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.87485393"
                        y3="0.81182185"
                        z3="0.22326203"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.9776034"
                        y3="-3.38698442"
                        z3="-0.41672046"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.66432474"
                        y3="-1.5416453"
                        z3="-0.10586783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.1410095999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,13,14,9,5,8,6,7,10,12,15,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s1s2s3s12;s13;s14s16;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s13;s14;s16;s17;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179841</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14F3N)]</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="2.43384"
                        y3="2.63512"
                        z3="0.17141"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.38573"
                        y3="2.15862"
                        z3="-0.65802"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.77427"
                        y3="2.01941"
                        z3="1.57435"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.53911"
                        y3="-0.47122"
                        z3="-0.01419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.43746"
                        y3="-0.63196"
                        z3="-1.31943"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.83572"
                        y3="0.00759"
                        z3="-1.22575"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.69022"
                        y3="-0.50206"
                        z3="0.00395"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.85508"
                        y3="-0.0425"
                        z3="1.22453"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35446"
                        y3="-0.21536"
                        z3="1.15448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.79146"
                        y3="-0.73658"
                        z3="-0.02449"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.97206"
                        y3="-0.12943"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.76374"
                        y3="0.29731"
                        z3="0.12871"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.26512"
                        y3="-2.05835"
                        z3="-0.23606"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1496"
                        y3="0.00211"
                        z3="0.10369"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.34589"
                        y3="1.73401"
                        z3="0.29982"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.64405"
                        y3="-2.35473"
                        z3="-0.26432"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.59215"
                        y3="-1.32138"
                        z3="-0.08861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.85782"
                        y3="-0.13776"
                        z3="-2.12323"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.53414"
                        y3="-1.70044"
                        z3="-1.59807"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.72867"
                        y3="1.12319"
                        z3="-1.23032"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.43754"
                        y3="-0.27073"
                        z3="-2.11062"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.25481"
                        y3="-0.63633"
                        z3="2.07154"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0718"
                        y3="1.03421"
                        z3="1.47006"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.80672"
                        y3="-0.09688"
                        z3="2.0971"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.16692"
                        y3="0.97358"
                        z3="0.02172"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.45181"
                        y3="-0.57456"
                        z3="0.89125"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.4648"
                        y3="-0.54732"
                        z3="-0.89572"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.53042"
                        y3="-2.86175"
                        z3="-0.35658"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.87485"
                        y3="0.81182"
                        z3="0.22326"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.9776"
                        y3="-3.38698"
                        z3="-0.41672"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.66432"
                        y3="-1.54165"
                        z3="-0.10587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 14 F 3 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.1410095999999</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/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,13,14,9,5,8,6,7,10,12,15,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s1s2s3s12;s13;s14s16;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s13;s14;s16;s17;/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-27296.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=000179841-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179841</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000492 0.000102 0.034868 0.012290</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">-6.145412e-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">1241.6416609666</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="2.43384"
                                 y3="2.635119"
                                 z3="0.171407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.385731"
                                 y3="2.158616"
                                 z3="-0.658017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.774267"
                                 y3="2.019408"
                                 z3="1.574353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.539107"
                                 y3="-0.471222"
                                 z3="-0.014192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.437456"
                                 y3="-0.631962"
                                 z3="-1.319431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.835721"
                                 y3="0.007593"
                                 z3="-1.225747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.690224"
                                 y3="-0.502064"
                                 z3="0.00395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.855082"
                                 y3="-0.042497"
                                 z3="1.224528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.354464"
                                 y3="-0.21536"
                                 z3="1.15448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.79146"
                                 y3="-0.736584"
                                 z3="-0.02449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.972055"
                                 y3="-0.129427"
                                 z3="0.000319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.763737"
                                 y3="0.297306"
                                 z3="0.128712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.265115"
                                 y3="-2.058351"
                                 z3="-0.236059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.149595"
                                 y3="0.002105"
                                 z3="0.103685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.345889"
                                 y3="1.734014"
                                 z3="0.29982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.644045"
                                 y3="-2.354728"
                                 z3="-0.264323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.592151"
                                 y3="-1.321376"
                                 z3="-0.088611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.857816"
                                 y3="-0.137764"
                                 z3="-2.123227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.534138"
                                 y3="-1.70044"
                                 z3="-1.598068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.728665"
                                 y3="1.123193"
                                 z3="-1.230323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.437544"
                                 y3="-0.270733"
                                 z3="-2.110618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.254811"
                                 y3="-0.636332"
                                 z3="2.071537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.071805"
                                 y3="1.034213"
                                 z3="1.470063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.806723"
                                 y3="-0.096882"
                                 z3="2.0971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.166917"
                                 y3="0.97358"
                                 z3="0.021721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.451805"
                                 y3="-0.574555"
                                 z3="0.891253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.464802"
                                 y3="-0.547318"
                                 z3="-0.895716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.530419"
                                 y3="-2.861745"
                                 z3="-0.356583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.874854"
                                 y3="0.811822"
                                 z3="0.223262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.977603"
                                 y3="-3.386984"
                                 z3="-0.41672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.664325"
                                 y3="-1.541645"
                                 z3="-0.105868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 F 3 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.1410095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,13,14,9,5,8,6,7,10,12,15,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s1s2s3s12;s13;s14s16;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.260476 0.000000 2.258659 2.270202 0.000000 6.734976 4.768114 5.227993 0.000000 5.280469 3.398353 4.505049 2.479198 0.000000 6.051794 3.914967 4.991991 1.480500 1.540439 0.000000 4.430546 2.945352 3.311906 2.849108 1.525309 2.524889 0.000000 6.020912 4.346463 4.188795 1.478554 2.971340 2.450863 2.527375 0.000000 4.841788 3.456759 3.114800 2.490768 2.510116 2.812350 1.359093 1.512165 0.000000 3.755552 2.991347 3.186234 4.338702 2.579900 3.892719 1.500399 3.916513 2.503325 0.000000 7.906913 5.862970 6.333663 1.473219 3.806267 2.466969 4.298017 2.447002 3.798215 5.795460 0.000000 2.432330 2.445878 2.456535 5.360150 3.634322 4.803489 2.583889 4.759177 3.322379 1.427488 6.750517 0.000000 4.853927 4.328299 4.488501 5.064460 3.242248 4.697282 2.510574 4.813835 3.491763 1.419922 6.532910 2.435324 0.000000 2.729405 3.587433 3.445948 6.706465 4.844413 6.131185 3.874060 6.108553 4.630120 2.474448 8.123373 1.417171 2.812858 0.000000 1.418491 1.421141 1.425705 5.368878 3.995851 4.774280 3.038641 4.653948 3.438373 2.552729 6.593825 1.505990 3.830891 2.508253 0.000000 5.013244 5.062139 5.099987 6.468503 4.554100 6.044231 3.823831 6.148454 4.751628 2.471433 7.938953 2.821826 1.410704 2.438375 4.326809 0.000000 4.130756 4.766099 4.676190 7.182140 5.223711 6.661590 4.361029 6.702737 5.218960 2.861811 8.647212 2.451624 2.445398 1.408700 3.812083 1.413363 0.000000 4.877420 2.994430 4.581395 3.427615 1.107385 2.176857 2.164644 3.899437 3.316028 2.735579 4.629955 3.483254 3.428833 4.586725 3.772403 4.542409 5.034164 0.000000 6.137830 4.411565 5.406501 2.835408 1.108436 2.179477 2.171349 3.529974 3.132773 2.968766 4.103924 4.224777 3.133526 5.266116 4.867444 4.434431 5.357330 1.781898 0.000000 5.558977 3.331531 4.576018 2.162857 2.180764 1.120734 2.884464 2.720498 3.060627 4.159818 2.848918 4.765579 5.202025 6.131097 4.395046 6.472643 6.872564 2.426390 3.087885 0.000000 6.937201 4.757018 6.046744 2.108438 2.181012 1.105736 3.474576 3.393310 3.873390 4.738504 2.613570 5.691273 5.368850 6.954709 5.719305 6.688615 7.389789 2.583183 2.435102 1.794564 0.000000 6.831811 5.340014 4.851146 2.111481 3.847267 3.385610 3.296976 1.108985 2.151634 4.558036 2.737850 5.461874 5.270376 6.730264 5.470280 6.573099 7.212241 4.856974 4.190351 3.778232 4.202080 0.000000 5.878906 4.212786 3.971619 2.165114 3.637102 2.894318 3.190856 1.125416 2.147158 4.504911 2.669299 5.071954 5.593182 6.452756 4.623333 6.867602 7.237857 4.380298 4.388186 2.723554 3.828567 1.784932 0.000000 4.655467 3.754982 2.692857 3.473270 3.515227 3.894748 2.135187 2.227131 1.096627 2.732133 4.663426 3.261472 3.685581 4.431247 3.349050 4.752051 5.062293 4.220834 4.093262 4.031648 4.965514 2.506949 2.608284 0.000000 7.781685 5.718239 6.229132 2.176811 4.276135 2.814921 4.713663 2.797095 4.151087 6.199117 1.120292 6.964392 7.115483 8.373461 6.562945 8.495327 9.055400 4.940065 4.792826 2.745008 3.014285 3.232601 2.547718 4.946148 0.000000 8.544213 6.629275 6.779325 2.118708 4.583167 3.415330 4.844091 2.671540 4.121470 6.312147 1.105469 7.307917 6.970617 8.656609 7.203328 8.369418 9.127487 5.512042 4.776238 3.846937 3.627780 2.494728 2.930453 4.822761 1.798324 0.000000 8.582261 6.450373 7.184379 2.119240 4.050459 2.707197 4.858811 3.400135 4.605256 6.319468 1.104677 7.349464 6.928936 8.689563 7.281435 8.331794 9.125732 4.785273 4.156093 3.223199 2.379551 3.700888 3.718143 5.554956 1.800988 1.787224 0.000000 5.841002 5.031483 5.254867 4.732111 3.125946 4.507710 2.681053 4.680779 3.583218 2.166734 6.153874 3.425812 1.095329 3.908141 4.713476 2.175544 3.437841 3.531048 2.674380 5.221569 5.053188 5.017589 5.611697 3.931027 6.878406 6.524978 6.449024 0.000000 2.324569 3.842458 3.591288 7.527908 5.717084 6.912180 4.755453 6.857436 5.409994 3.459228 8.899632 2.174967 3.906355 1.093591 2.692947 3.432152 2.174332 5.367112 6.235856 6.768776 7.751780 7.506357 7.061164 5.123883 9.045463 9.452768 9.504133 5.001656 0.000000 6.075138 6.126149 6.168317 7.150609 5.281835 6.780296 4.685369 6.920947 5.594164 3.457989 8.601317 3.917264 2.174976 3.433122 5.422227 1.095463 2.179922 5.308487 4.959417 7.318821 7.330377 7.252620 7.726724 5.609384 9.248781 8.981952 8.920053 2.503638 4.341038 0.000000 4.743132 5.683587 5.535051 8.273482 6.287447 7.739829 5.455638 7.781959 6.290734 3.956492 9.739890 3.442409 3.440721 2.172897 4.680443 2.183516 1.094702 6.044391 6.377525 7.938644 8.442424 8.262772 8.304596 6.072296 10.148692 10.211053 10.208416 4.346804 2.504076 2.519313 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14F3N</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="2.619679"
                                 y3="-2.373572"
                                 z3="0.416973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.535881"
                                 y3="-1.836498"
                                 z3="1.109134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.964875"
                                 y3="-2.129636"
                                 z3="-1.100809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.484696"
                                 y3="0.425004"
                                 z3="-0.097298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.419878"
                                 y3="0.941924"
                                 z3="1.17382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.786873"
                                 y3="0.23209"
                                 z3="1.1941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.640067"
                                 y3="0.584371"
                                 z3="-0.087376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.756865"
                                 y3="-0.210955"
                                 z3="-1.216199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.26694"
                                 y3="0.042211"
                                 z3="-1.164514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.829153"
                                 y3="0.888652"
                                 z3="-0.089076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.900886"
                                 y3="0.02081"
                                 z3="-0.059792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.848272"
                                 y3="-0.108486"
                                 z3="-0.019548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.240605"
                                 y3="2.246617"
                                 z3="-0.142151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.219222"
                                 y3="0.250024"
                                 z3="-0.037939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.496687"
                                 y3="-1.56822"
                                 z3="0.096949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.604516"
                                 y3="2.606604"
                                 z3="-0.157691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.599942"
                                 y3="1.604353"
                                 z3="-0.110607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.836419"
                                 y3="0.646451"
                                 z3="2.06745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.56855"
                                 y3="2.038876"
                                 z3="1.230612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.631754"
                                 y3="-0.853721"
                                 z3="1.424314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.418649"
                                 y3="0.653773"
                                 z3="1.997652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.164026"
                                 y3="0.181748"
                                 z3="-2.170061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.921575"
                                 y3="-1.323939"
                                 z3="-1.242641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.694888"
                                 y3="-0.237143"
                                 z3="-2.057435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.047334"
                                 y3="-1.071961"
                                 z3="0.138851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.380615"
                                 y3="0.255453"
                                 z3="-1.027709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.429987"
                                 y3="0.586394"
                                 z3="0.727913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.469454"
                                 y3="3.022719"
                                 z3="-0.194484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.9812"
                                 y3="-0.532516"
                                 z3="0.016482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.889807"
                                 y3="3.662863"
                                 z3="-0.212142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.660978"
                                 y3="1.873354"
                                 z3="-0.125265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 F 3 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.1410095999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,13,14,9,5,8,6,7,10,12,15,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s1s2s3s12;s13;s14s16;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7595223 0.3131479 0.2534602</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= 8515 NPrTT= 43764 LenC2= 7745 LenP2D= 25748.</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= 198 RedAO= T EigKep= 7.33D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 195 195 195 195 MxSgAt= 31 MxSgA2= 31.</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">-856.737794705241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.838773388363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100978683122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.993008152986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154234764624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.011825742314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018817589327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.019967895120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008142152807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021561916766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001594021646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021616446970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054530203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021634059173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017612203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021508184071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000125875102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021508624451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021508623803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021508732746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021508736036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021508736111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021508736166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.021508736164</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">-857.021508736</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.528925464004e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.492100260131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.540544544028e+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=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   939524096 MDV=   745310618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310618 LenY=   745270973</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523584 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=198023988.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 2.81D+02 7.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 6.69D+01 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 3.44D-01 6.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.75D-04 1.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 2.57D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 2.48D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 8.69D-16 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 444 with 96 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 144.54 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">191.242 14.769 138.620 4.836 4.798 103.761</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">305.626 18.639 268.829 17.569 15.050 187.713</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">PT1955.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 03:57:23 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-24.30034 -24.29653 -24.29423 -13.98731 -10.14832 -9.94670 -9.94139 -9.93013 -9.92761 -9.92506 -9.92290 -9.92276 -9.91758 -9.91348 -9.90986 -9.90086 -9.89921 -1.18115 -1.10608 -1.10136 -0.84239 -0.80808 -0.74238 -0.72424 -0.69089 -0.68278 -0.64067 -0.62167 -0.57797 -0.56970 -0.56438 -0.54116 -0.50898 -0.50839 -0.50528 -0.46483 -0.45144 -0.43211 -0.42836 -0.41561 -0.40816 -0.40505 -0.38757 -0.38247 -0.38132 -0.37925 -0.35943 -0.35860 -0.35288 -0.35036 -0.34988 -0.34272 -0.33712 -0.33390 -0.32874 -0.32378 -0.31847 -0.29702 -0.28395 -0.25106 -0.24367 -0.21049 -0.16029</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.07421 -0.05822 -0.01543 0.03077 0.04481 0.04800 0.07312 0.08996 0.09564 0.10184 0.11078 0.11758 0.12235 0.12639 0.13830 0.14128 0.14745 0.15604 0.16383 0.16709 0.17194 0.18060 0.18678 0.19272 0.19923 0.20376 0.21024 0.21782 0.22884 0.23171 0.23944 0.24736 0.25782 0.26609 0.27198 0.27814 0.29371 0.29886 0.30871 0.31051 0.31684 0.32985 0.33635 0.34053 0.34598 0.35176 0.35573 0.37187 0.37580 0.38986 0.39150 0.39288 0.40321 0.41555 0.41664 0.43269 0.43447 0.44603 0.46467 0.46889 0.47426 0.49753 0.51556 0.53463 0.54435 0.54951 0.58461 0.58962 0.60592 0.60697 0.61095 0.65786 0.67584 0.68464 0.72065 0.73680 0.74340 0.78388 0.79400 0.83407 0.83987 0.86056 0.87490 0.90370 0.91303 0.92752 0.94123 0.94786 0.96230 0.97141 0.99486 1.00554 1.02821 1.03482 1.05009 1.05868 1.06559 1.07488 1.10617 1.11718 1.12904 1.14262 1.15436 1.15972 1.17686 1.20127 1.21370 1.22065 1.23571 1.26706 1.32151 1.35584 1.43341 1.47121 1.56830 1.80391 1.90497 2.20207 22.25584 22.41515 22.49190 22.54976 22.55915 22.57876 22.59426 22.62232 22.65886 22.67382 22.68990 22.74505 22.76904 31.53439 52.91420 52.96032 53.06977</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.165814 -0.162009 -0.164591 -0.080721 -0.499950 -0.403495 0.254396 -0.385154 -0.334633 0.267652 -0.618933 0.100402 -0.383893 -0.351532 0.229589 -0.224653 -0.228305 0.224201 0.223716 0.201326 0.214574 0.228409 0.192560 0.234990 0.189386 0.222049 0.226304 0.252375 0.267186 0.235589 0.238979</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">F F F N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.165814 -0.162009 -0.164591 -0.080721 -0.052033 0.012406 0.254396 0.035815 -0.099642 0.267652 0.018806 0.100402 -0.131518 -0.084346 0.229589 0.010936 0.010674</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">-5.66157793e-02 1.06709738e+00 -6.56562641e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.91242163e+02 1.47694731e+01 1.38620144e+02 4.83624117e+00 4.79833824e+00 1.03761005e+02</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">-8.8610 -2.3814 -0.0008 0.0006 0.0006 6.9522 32.6210 46.2944 54.1859</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">32.5735 46.2125 54.1697 71.2148 120.4173 124.0282 184.8910 207.7311 224.9866 230.9291 251.1399 288.3979 316.2745 332.4542 351.7466 362.2685 375.9582 433.1279 471.7583 495.4518 530.1813 545.3208 566.2463 571.1931 609.8463 665.0466 716.5532 744.6453 756.5916 771.0761 791.6901 834.3154 886.8746 932.7611 949.7586 962.1884 963.6423 979.1948 989.9547 996.6264 997.9415 999.8278 1041.1171 1052.9601 1071.7195 1078.6380 1116.2580 1126.9071 1145.9694 1180.6582 1183.2625 1202.8053 1238.9266 1251.4005 1265.8893 1285.6486 1287.6655 1312.6489 1338.2139 1351.6941 1369.0370 1373.8708 1432.6214 1433.0998 1445.2369 1455.5885 1465.3737 1478.8049 1480.0507 1481.7095 1577.4787 1609.6551 1687.9150 2799.1111 2846.6716 2860.6808 2974.4639 2985.3081 3015.7383 3028.8482 3033.2210 3074.3435 3133.3547 3135.4863 3147.9961 3161.3372 3177.7118</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.3157 4.5585 11.7878 4.2517 5.1171 4.3479 1.9423 4.0022 4.8069 1.8909 2.0909 3.9467 2.3911 3.5473 6.2461 2.7223 4.4748 6.9530 3.7131 4.8132 4.5940 4.9921 4.4027 4.0771 9.7358 5.9059 5.7642 5.1118 3.9936 1.2928 2.0913 1.2498 1.4012 2.7799 2.8194 2.1878 1.7426 4.8208 7.8968 2.0794 1.8313 3.0561 1.9243 2.2851 2.1003 1.5977 1.3347 1.8062 2.1929 1.0675 1.1842 1.4923 2.2498 2.1542 2.6345 1.7556 1.6008 1.3689 1.5498 1.8843 4.5613 1.6671 1.8735 1.3165 1.0933 1.0753 1.0585 1.2000 2.0843 1.0913 6.8912 6.2147 7.4339 1.0713 1.0649 1.0626 1.0607 1.0838 1.0726 1.0917 1.0965 1.1007 1.0862 1.0919 1.0909 1.0954 1.0987</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0021 0.0057 0.0204 0.0127 0.0437 0.0394 0.0391 0.1018 0.1434 0.0594 0.0777 0.1934 0.1409 0.2310 0.4553 0.2105 0.3727 0.7685 0.4869 0.6961 0.7608 0.8747 0.8317 0.7837 2.1333 1.5390 1.7438 1.6700 1.3469 0.4529 0.7723 0.5126 0.6494 1.4250 1.4984 1.1934 0.9534 2.7234 4.5596 1.2169 1.0745 1.8000 1.2289 1.4927 1.4213 1.0952 0.9798 1.3514 1.6968 0.8767 0.9769 1.2721 2.0346 1.9876 2.4873 1.7097 1.5638 1.3897 1.6352 2.0285 5.0370 1.8539 2.2655 1.5930 1.3455 1.3423 1.3392 1.5461 2.6900 1.4116 10.1036 9.4872 12.4787 4.9454 5.0843 5.1234 5.5291 5.6911 5.7473 5.9006 5.9438 6.1297 6.2834 6.3248 6.3692 6.4501 6.5364</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">1.1155 1.0789 0.1708 0.5631 0.1828 0.2584 3.8755 0.6179 0.6214 0.6112 0.9004 1.6151 5.3519 1.5026 6.8974 0.8357 0.8115 0.1882 4.2960 0.3638 7.7264 3.2451 0.1445 8.3383 10.0902 1.5056 0.3977 11.8140 2.4918 96.0080 4.7768 12.0234 2.8897 10.2429 4.4066 38.3649 31.0783 122.0781 102.8940 23.2684 61.5749 130.6869 18.1303 9.1965 3.9605 19.0306 4.5552 20.2463 15.2005 2.1057 9.0601 3.4221 26.6513 50.9358 92.3148 56.2415 28.0950 1.8432 2.3425 9.3488 16.7882 3.9832 12.2764 0.7234 8.6093 15.7934 15.7628 17.5994 17.0415 9.4427 11.1828 17.5512 7.4320 74.5426 54.1774 198.7436 25.4239 35.4346 52.1464 30.1342 37.8302 32.7584 2.5912 10.5036 9.8550 13.5855 13.5302</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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