<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000013032</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.1425"
                        y3="-0.7279"
                        z3="0.0473"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.2310"
                        y3="0.1812"
                        z3="-0.2184"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.4810"
                        y3="-0.5919"
                        z3="-0.6182"/>
                  <atom elementType="C" id="a4" x3="2.4941" y3="1.0684" z3="0.9920"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1939"
                        y3="-0.3619"
                        z3="0.0067"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2073"
                        y3="-1.3004"
                        z3="0.2750"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5718"
                        y3="0.9576"
                        z3="-0.3029"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5522"
                        y3="-0.9321"
                        z3="0.2351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9166"
                        y3="1.3259"
                        z3="-0.3427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9068"
                        y3="0.3810"
                        z3="-0.0738"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.9976"
                        y3="0.8147"
                        z3="-1.0829"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.3611"
                        y3="-1.6716"
                        z3="0.3483"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.3051"
                        y3="0.0890"
                        z3="-0.8557"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.8115"
                        y3="-1.2580"
                        z3="0.1868"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.2893"
                        y3="-1.2124"
                        z3="-1.5007"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.6236"
                        y3="1.6668"
                        z3="1.2750"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.3185"
                        y3="1.7611"
                        z3="0.7909"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7693"
                        y3="0.4664"
                        z3="1.8658"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.9485"
                        y3="-2.3287"
                        z3="0.5177"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.1521"
                        y3="1.7345"
                        z3="-0.5274"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3233"
                        y3="-1.6678"
                        z3="0.4444"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1937"
                        y3="2.3479"
                        z3="-0.5846"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9538"
                        y3="0.6677"
                        z3="-0.1053"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</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/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,10,8,9,6,7,2,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s5;s6;s7;s8s9;s2;s1;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s10;/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-15509.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=000013032.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000013032</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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="23">2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 5 12 3 4 11 13 14 15 16 17 18 6 7 8 19 9 20 10 21 10 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4429 1.3862 1.0144 1.5232 1.5236 1.0969 1.0951 1.0959 1.0957 1.0936 1.0954 1.0962 1.407 1.407 1.395 1.0878 1.3949 1.0854 1.3948 1.0861 1.3949 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">2 2 5 1 1 1 3 3 4 2 2 2 13 13 14 2 2 2 16 16 17 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 12 12 3 4 11 4 11 11 13 14 15 14 15 15 16 17 18 17 18 18 6 7 7 8 19 19 9 20 20 10 21 21 10 22 22 9 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">123.7481 118.5699 117.5217 110.3432 110.5401 110.3954 111.2452 105.123 109.0601 111.0342 111.2967 110.8093 108.0769 108.0052 107.4689 112.7527 110.6307 110.905 107.4908 107.1009 107.7387 120.8415 120.8624 118.296 120.852 120.1138 119.0342 120.852 122.5237 116.6231 119.9998 120.0079 119.9923 120.0025 120.0491 119.9483 119.9976 120.0044 119.9981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 5 5 12 12 12 2 2 12 12 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 1 1 7 7 1 1 6 6 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">3 4 11 3 4 11 6 7 6 7 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 19 8 19 9 20 9 20 10 21 10 21 10 22 10 22 9 23 9 23 8 23 8 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-158.2985 78.2231 -42.5315 26.425 -97.0535 142.1919 179.9141 -0.1301 -4.7634 175.1924 178.0651 -61.4897 58.0367 -58.8667 61.5786 -178.8951 59.0385 179.4837 -60.9899 -59.4383 -179.8455 60.6628 177.6064 57.1992 -62.2925 62.1086 -58.2986 -177.7903 179.9558 -0.0379 -0.0011 -179.9949 -179.951 0.4509 0.0059 -179.5921 0.001 179.9912 179.9948 -0.0149 -0.0106 -179.9103 179.6103 -0.2894 -0.0056 179.9738 -179.9958 -0.0165 0.0103 -179.969 179.9101 -0.0693</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3741 NPrTT= 18777 LenC2= 3599 LenP2D= 12784.</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= 126 RedAO= T EigKep= 7.87D-04 NBF= 126</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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 6 out of a maximum of 124</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="63">0.00234 0.00458 0.00942 0.01188 0.01890 0.02000 0.02054 0.02078 0.02119 0.02156 0.02156 0.02158 0.02159 0.02508 0.04200 0.04845 0.05583 0.05597 0.05634 0.05676 0.06125 0.14362 0.15935 0.15968 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16046 0.16204 0.16231 0.17088 0.18235 0.21827 0.22032 0.22656 0.23851 0.27192 0.30513 0.30940 0.34073 0.34122 0.34138 0.34218 0.34243 0.34378 0.34764 0.35128 0.35149 0.35263 0.35346 0.36067 0.39507 0.41587 0.42862 0.45208 0.45529 0.46128 0.46573 0.48817 0.50583</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.31844460D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00249408 0.00000490 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000269 0.00000154 0.00000154</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">2.78393 2.64112 1.92843 2.91530 2.93344 2.09668 2.08592 2.09358 2.08703 2.08600 2.09013 2.08960 2.70155 2.69917 2.65909 2.07512 2.66709 2.06827 2.67730 2.07215 2.67084 2.07247 2.06875 2.19016 2.03859 2.04799 1.90047 1.95935 1.88095 1.94180 1.88547 1.89340 1.92921 1.93097 1.93882 1.87629 1.89312 1.89370 1.93661 1.93395 1.92514 1.89180 1.88415 1.89069 2.08389 2.13740 2.06178 2.10905 2.08144 2.09268 2.09964 2.10215 2.08139 2.10895 2.08052 2.09371 2.11691 2.07513 2.09114 2.07001 2.10602 2.10715 -2.80060 1.32449 -0.75947 0.46644 -1.69165 2.50757 -3.08695 0.07117 -0.07141 3.08670 -3.14158 -1.06526 1.03912 -0.97308 1.10324 -3.07556 1.10336 -3.10350 -0.99912 -0.92754 -3.03006 1.15956 -3.06237 1.11830 -0.97526 1.14913 -0.95339 -3.04695 -3.12126 0.01559 0.00453 3.14138 3.11672 -0.02228 -0.00855 3.13564 0.00069 3.14069 -3.13613 0.00387 0.00753 -3.13829 -3.13663 0.00074 -0.00194 3.14142 3.14126 0.00144 -0.00217 3.13764 -3.13950 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">-0.00014 0.00013 0.00003 0.00007 -0.00007 0.00002 0.00002 0.00003 0.00006 0.00005 0.00004 0.00005 -0.00006 -0.00001 0.00009 0.00003 0.00007 0.00004 0.00002 0.00000 0.00008 0.00000 0.00004 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">-0.00027 0.00018 0.00004 0.00021 -0.00004 -0.00002 -0.00005 0.00011 0.00009 0.00000 0.00011 0.00009 0.00001 0.00003 0.00033 0.00007 0.00033 0.00013 0.00004 -0.00005 0.00031 -0.00009 0.00016 -0.00008 -0.00007 -0.00019 0.00001 0.00036 0.00008 0.00002 -0.00053 0.00003 0.00003 0.00079 0.00014 -0.00015 -0.00026 -0.00059 0.00031 0.00046 0.00023 -0.00046 -0.00013 -0.00045 0.00019 -0.00010 -0.00009 0.00020 0.00009 -0.00028 0.00012 0.00048 -0.00060 -0.00019 0.00023 -0.00004 -0.00017 0.00019 -0.00002 0.00014 -0.00016 0.00002 -0.00215 -0.00242 -0.00273 0.00121 0.00093 0.00062 0.00226 0.00233 -0.00111 -0.00105 0.00086 0.00119 0.00107 0.00133 0.00166 0.00154 0.00105 0.00138 0.00126 0.00103 0.00110 0.00121 0.00075 0.00082 0.00093 0.00137 0.00144 0.00155 -0.00007 0.00006 -0.00013 0.00000 0.00023 0.00053 0.00029 0.00059 -0.00014 0.00001 -0.00027 -0.00012 -0.00019 -0.00018 -0.00048 -0.00047 0.00024 0.00006 0.00009 -0.00009 -0.00008 0.00010 -0.00009 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">-0.00015 0.00018 0.00004 -0.00008 -0.00025 0.00007 0.00012 0.00000 0.00010 0.00013 0.00004 0.00008 -0.00024 -0.00006 -0.00007 0.00003 -0.00011 -0.00001 -0.00002 0.00001 -0.00009 0.00004 -0.00002 -0.00009 -0.00007 -0.00031 0.00008 0.00017 0.00009 -0.00014 -0.00026 0.00005 0.00001 -0.00021 -0.00013 0.00015 0.00018 0.00002 0.00004 -0.00010 0.00006 -0.00003 0.00005 -0.00002 -0.00016 0.00007 0.00009 -0.00010 0.00013 -0.00004 0.00000 0.00005 -0.00005 0.00008 -0.00016 0.00009 -0.00003 0.00001 0.00002 -0.00004 0.00010 -0.00006 -0.00247 -0.00246 -0.00269 0.00215 0.00216 0.00194 0.00266 0.00283 -0.00197 -0.00180 -0.00063 -0.00058 -0.00078 -0.00046 -0.00041 -0.00061 -0.00064 -0.00059 -0.00079 -0.00086 -0.00078 -0.00073 -0.00098 -0.00091 -0.00085 -0.00061 -0.00053 -0.00048 0.00031 0.00006 0.00015 -0.00010 -0.00032 -0.00022 -0.00015 -0.00005 -0.00001 -0.00019 0.00023 0.00006 0.00002 0.00001 -0.00007 -0.00008 -0.00012 0.00013 0.00006 0.00031 0.00012 -0.00014 0.00013 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">-0.00042 0.00036 0.00007 0.00013 -0.00028 0.00005 0.00007 0.00011 0.00019 0.00013 0.00016 0.00017 -0.00023 -0.00003 0.00026 0.00010 0.00022 0.00011 0.00002 -0.00004 0.00022 -0.00005 0.00014 -0.00017 -0.00015 -0.00052 0.00009 0.00053 0.00017 -0.00012 -0.00080 0.00009 0.00004 0.00057 0.00001 -0.00001 -0.00008 -0.00057 0.00036 0.00036 0.00029 -0.00049 -0.00009 -0.00048 0.00003 -0.00004 0.00000 0.00010 0.00022 -0.00032 0.00011 0.00054 -0.00065 -0.00011 0.00007 0.00004 -0.00020 0.00020 0.00000 0.00010 -0.00007 -0.00003 -0.00462 -0.00489 -0.00542 0.00337 0.00310 0.00256 0.00492 0.00515 -0.00308 -0.00284 0.00022 0.00060 0.00028 0.00087 0.00125 0.00093 0.00041 0.00079 0.00047 0.00017 0.00032 0.00049 -0.00023 -0.00009 0.00008 0.00076 0.00091 0.00108 0.00024 0.00012 0.00001 -0.00010 -0.00009 0.00030 0.00014 0.00053 -0.00015 -0.00018 -0.00004 -0.00006 -0.00017 -0.00018 -0.00055 -0.00056 0.00012 0.00019 0.00015 0.00022 0.00004 -0.00003 0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">2.78351 2.64148 1.92850 2.91543 2.93316 2.09673 2.08599 2.09369 2.08722 2.08613 2.09029 2.08978 2.70131 2.69914 2.65935 2.07522 2.66732 2.06838 2.67732 2.07211 2.67106 2.07242 2.06889 2.18999 2.03844 2.04747 1.90056 1.95988 1.88112 1.94168 1.88468 1.89349 1.92925 1.93154 1.93884 1.87628 1.89304 1.89313 1.93697 1.93431 1.92544 1.89131 1.88406 1.89021 2.08393 2.13736 2.06178 2.10915 2.08166 2.09236 2.09975 2.10269 2.08074 2.10884 2.08059 2.09376 2.11671 2.07533 2.09114 2.07011 2.10595 2.10712 -2.80521 1.31961 -0.76489 0.46981 -1.68856 2.51013 -3.08203 0.07632 -0.07448 3.08386 -3.14136 -1.06466 1.03941 -0.97220 1.10449 -3.07462 1.10377 -3.10271 -0.99865 -0.92737 -3.02975 1.16005 -3.06260 1.11821 -0.97518 1.14989 -0.95249 -3.04588 -3.12103 0.01571 0.00454 3.14128 3.11663 -0.02197 -0.00841 3.13617 0.00054 3.14051 -3.13616 0.00381 0.00736 -3.13846 -3.13718 0.00018 -0.00182 -3.14157 3.14141 0.00166 -0.00214 3.13761 -3.13946 0.00029</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">0.000145 0.000033 0.008566 0.002495</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">-8.426740e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 5 12 3 4 11 13 14 15 16 17 18 6 7 8 19 9 20 10 21 10 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4732 1.3976 1.0205 1.5427 1.5523 1.1095 1.1038 1.1079 1.1044 1.1039 1.106 1.1058 1.4296 1.4283 1.4071 1.0981 1.4114 1.0945 1.4168 1.0965 1.4133 1.0967 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">2 2 5 1 1 1 3 3 4 2 2 2 13 13 14 2 2 2 16 16 17 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 12 12 3 4 11 4 11 11 13 14 15 14 15 15 16 17 18 17 18 18 6 7 7 8 19 19 9 20 20 10 21 21 10 22 22 9 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">125.4871 116.8029 117.3411 108.8889 112.2624 107.7707 111.2568 108.0297 108.4839 110.5358 110.6364 111.0864 107.5033 108.4678 108.501 110.9596 110.8074 110.3027 108.3923 107.9537 108.3284 119.3982 122.4638 118.1314 120.8398 119.2578 119.9018 120.3004 120.4444 119.2551 120.8339 119.2052 119.9608 121.2899 118.896 119.8136 118.6029 120.666 120.7311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 5 5 12 12 12 2 2 12 12 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 1 1 7 7 1 1 6 6 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">2 2 2 2 2 2 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">3 4 11 3 4 11 6 7 6 7 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 19 8 19 9 20 9 20 10 21 10 21 10 22 10 22 9 23 9 23 8 23 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-160.4623 75.8879 -43.5145 26.7252 -96.9246 143.6731 -176.8691 4.0775 -4.0914 176.8551 -179.9993 -61.0351 59.5374 -55.7532 63.211 -176.2165 63.218 -177.8177 -57.2452 -53.1444 -173.6098 66.4379 -175.4608 64.0738 -55.8785 65.8401 -54.6254 -174.5777 -178.8351 0.8933 0.2593 179.9877 178.5749 -1.2763 -0.49 179.6588 0.0398 179.9482 -179.6869 0.2216 0.4316 -179.8107 -179.7155 0.0423 -0.1113 -180.0097 179.981 0.0826 -0.1245 179.7738 -179.8801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="1.1425"
                                 y3="-0.7279"
                                 z3="0.0473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.2310"
                                 y3="0.1812"
                                 z3="-0.2184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.4810"
                                 y3="-0.5919"
                                 z3="-0.6182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="2.4941" y3="1.0684" z3="0.9920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1939"
                                 y3="-0.3619"
                                 z3="0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2073"
                                 y3="-1.3004"
                                 z3="0.2750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5718"
                                 y3="0.9576"
                                 z3="-0.3029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5522"
                                 y3="-0.9321"
                                 z3="0.2351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9166"
                                 y3="1.3259"
                                 z3="-0.3427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9068"
                                 y3="0.3810"
                                 z3="-0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.9976"
                                 y3="0.8147"
                                 z3="-1.0829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.3611"
                                 y3="-1.6716"
                                 z3="0.3483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.3051"
                                 y3="0.0890"
                                 z3="-0.8557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.8115"
                                 y3="-1.2580"
                                 z3="0.1868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.2893"
                                 y3="-1.2124"
                                 z3="-1.5007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.6236"
                                 y3="1.6668"
                                 z3="1.2750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.3185"
                                 y3="1.7611"
                                 z3="0.7909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.7693"
                                 y3="0.4664"
                                 z3="1.8658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.9485"
                                 y3="-2.3287"
                                 z3="0.5177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.1521"
                                 y3="1.7345"
                                 z3="-0.5274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3233"
                                 y3="-1.6678"
                                 z3="0.4444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1937"
                                 y3="2.3479"
                                 z3="-0.5846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.9538"
                                 y3="0.6677"
                                 z3="-0.1053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,10,8,9,6,7,2,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s5;s6;s7;s8s9;s2;s1;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2766714 0.7447133 0.6579431</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-9.88661 -9.88406 -9.88103 -9.87648 -9.87584 -0.85734 -0.76193 -0.71046 -0.66550 -0.64451 -0.62504 -0.55949 -0.54043 -0.51514 -0.47818 -0.44029 -0.42279 -0.40582 -0.38335 -0.37912 -0.36600 -0.35910 -0.34582 -0.33788 -0.32475 -0.30937 -0.29915 -0.29593 -0.28660 -0.25002 -0.21257 -0.15690</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.02000 -0.00031 0.07059 0.09080 0.10069 0.11384 0.12266 0.13328 0.14221 0.14535 0.15266 0.15429 0.16078 0.17027 0.18278 0.19247 0.19644 0.21182 0.22274 0.23351 0.23960 0.25480 0.26814 0.27811 0.28440 0.29494 0.30995 0.31746 0.33432 0.33623 0.34683 0.34990 0.36682 0.37718 0.38415 0.39614 0.41422 0.41726 0.42331 0.43547 0.43843 0.45112 0.46416 0.47946 0.49870 0.51370 0.53045 0.57704 0.61691 0.64820 0.65599 0.66754 0.67651 0.70993 0.74587 0.80260 0.85387 0.90584 0.91847 0.93127 0.96493 0.97017 0.99925 1.02298 1.03184 1.05992 1.06771 1.09988 1.12772 1.13232 1.15128 1.17576 1.20083 1.26975 1.27738 1.31515 1.32895 1.50910 1.55554 22.30190 22.51712 22.56996 22.57955 22.64255 22.64929 22.66549 22.70306 22.81033 31.56336</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="126">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="126">O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="126">-13.99813 -9.93428 -9.93241 -9.88835 -9.88777 -9.88661 -9.88406 -9.88103 -9.87648 -9.87584 -0.85734 -0.76193 -0.71046 -0.66550 -0.64451 -0.62504 -0.55949 -0.54043 -0.51514 -0.47818 -0.44029 -0.42279 -0.40582 -0.38335 -0.37912 -0.36600 -0.35910 -0.34582 -0.33788 -0.32475 -0.30937 -0.29915 -0.29593 -0.28660 -0.25002 -0.21257 -0.15690 -0.02000 -0.00031 0.07059 0.09080 0.10069 0.11384 0.12266 0.13328 0.14221 0.14535 0.15266 0.15429 0.16078 0.17027 0.18278 0.19247 0.19644 0.21182 0.22274 0.23351 0.23960 0.25480 0.26814 0.27811 0.28440 0.29494 0.30995 0.31746 0.33432 0.33623 0.34683 0.34990 0.36682 0.37718 0.38415 0.39614 0.41422 0.41726 0.42331 0.43547 0.43843 0.45112 0.46416 0.47946 0.49870 0.51370 0.53045 0.57704 0.61691 0.64820 0.65599 0.66754 0.67651 0.70993 0.74587 0.80260 0.85387 0.90584 0.91847 0.93127 0.96493 0.97017 0.99925 1.02298 1.03184 1.05992 1.06771 1.09988 1.12772 1.13232 1.15128 1.17576 1.20083 1.26975 1.27738 1.31515 1.32895 1.50910 1.55554 22.30190 22.51712 22.56996 22.57955 22.64255 22.64929 22.66549 22.70306 22.81033 31.56336</array>
                     <matrix cols="126"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
                     </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="126">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="126">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="126">1.15902 0.83124 0.81024 0.72916 0.95133 0.98728 1.20925 0.09442 0.18109 0.46689 1.17429 0.81423 0.73528 0.51097 0.83460 0.86604 0.91780 0.02356 0.06054 0.10756 1.17421 0.81427 0.72491 0.69663 0.89264 0.91143 0.92490 0.16590 0.21579 0.21680 1.17422 0.81428 0.72775 0.67014 0.92843 0.91044 0.88861 0.23242 0.19363 0.14973 1.17438 0.81410 0.77160 0.25074 0.85441 0.93831 0.79867 -0.09651 -0.15838 0.16517 1.17428 0.81414 0.74489 0.51966 0.91813 0.91428 0.82215 0.09364 0.17665 0.26755 1.17427 0.81414 0.74746 0.49456 0.93493 0.90476 0.82064 0.08912 0.12713 0.27256 1.17439 0.81414 0.75748 0.49628 0.92892 0.92520 0.76633 0.04447 0.06320 0.23506 1.17439 0.81408 0.75494 0.51920 0.92494 0.93187 0.76392 -0.01009 0.14084 0.23876 1.17433 0.81419 0.75015 0.50501 0.93494 0.90587 0.80024 0.15136 -0.00698 0.24300 0.52243 0.26215 0.50196 0.21465 0.51344 0.26264 0.51448 0.27988 0.51346 0.25071 0.51553 0.23495 0.51494 0.27831 0.51323 0.27655 0.52058 0.26165 0.52273 0.24081 0.52126 0.25424 0.52176 0.25394 0.52110 0.25280</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2032 -0.5383 0.1105</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2707</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.8245 -55.4996 -65.0924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6483 -0.5876 -2.9953</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9810 3.3059 -6.2869 -0.6483 -0.5876 -2.9953</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.4671 -7.2887 -1.9807 -9.5977 -1.5556 -1.3147 -0.2578 -1.5668 0.3869 0.7733</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1804.5068 -389.6016 -175.8974 9.2856 -12.1383 -10.5461 -16.7547 -1.6148 0.7336 -362.6394 -361.7331 -101.9115 -17.4290 1.0215 -3.5273</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="N"
                                 id="a1"
                                 x3="1.135229"
                                 y3="-0.69951"
                                 z3="-0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.280661"
                                 y3="0.200965"
                                 z3="-0.217938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.512148"
                                 y3="-0.642653"
                                 z3="-0.607435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.575302"
                                 y3="1.088036"
                                 z3="1.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.209732"
                                 y3="-0.319782"
                                 z3="-0.015567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.216549"
                                 y3="-1.291002"
                                 z3="0.279051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.627922"
                                 y3="1.00788"
                                 z3="-0.335846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.580844"
                                 y3="-0.947818"
                                 z3="0.248341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.000729"
                                 y3="1.334047"
                                 z3="-0.366931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.991319"
                                 y3="0.368779"
                                 z3="-0.076167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.033265"
                                 y3="0.862774"
                                 z3="-1.073407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.349209"
                                 y3="-1.655019"
                                 z3="0.287241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.388362"
                                 y3="0.006795"
                                 z3="-0.777393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.773825"
                                 y3="-1.349546"
                                 z3="0.204485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.321949"
                                 y3="-1.221675"
                                 z3="-1.528453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.668618"
                                 y3="1.628212"
                                 z3="1.344898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.362095"
                                 y3="1.831499"
                                 z3="0.794323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.920087"
                                 y3="0.464014"
                                 z3="1.866652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.915734"
                                 y3="-2.317462"
                                 z3="0.527491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.111192"
                                 y3="1.782725"
                                 z3="-0.562141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.330649"
                                 y3="-1.714252"
                                 z3="0.478035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.296162"
                                 y3="2.359768"
                                 z3="-0.618683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.053503"
                                 y3="0.632727"
                                 z3="-0.099398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,10,8,9,6,7,2,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s5;s6;s7;s8s9;s2;s1;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.473194 0.000000 2.453929 1.542712 0.000000 2.512510 1.552310 2.554617 0.000000 1.397623 2.552291 3.782452 3.288414 0.000000 2.441040 3.834507 4.854564 4.537514 1.429597 0.000000 2.477209 3.020740 4.465222 3.479826 1.428338 2.451415 0.000000 3.732640 5.017106 6.160360 5.597157 2.467032 1.407132 2.824877 0.000000 3.755544 4.431295 5.861485 4.788325 2.462982 2.814802 1.411365 2.433515 0.000000 4.263263 5.276555 6.603054 5.719200 2.866185 2.455781 2.462016 1.416765 1.413348 0.000000 2.097395 1.109515 2.161142 2.175492 2.747454 4.126643 2.765316 5.129840 4.122417 5.146354 0.000000 1.020482 2.137168 2.550223 3.092999 2.074812 2.591464 3.374658 3.993365 4.537019 4.802916 2.942546 0.000000 3.418456 2.189314 1.103820 2.773432 4.672205 5.849391 5.134223 7.108674 6.538392 7.421755 2.523253 3.623745 0.000000 2.725182 2.193641 1.107874 2.836478 4.120384 4.991274 5.022429 6.367505 6.393251 6.985598 3.091425 2.445184 1.783648 0.000000 2.718472 2.196733 1.104408 3.520511 3.946518 4.885677 4.689852 6.170491 6.017620 6.670535 2.492529 2.715923 1.791778 1.795443 0.000000 2.740796 2.203199 3.516679 1.103865 3.028818 4.240521 2.912697 5.088839 4.059680 5.031958 2.562628 3.464140 3.811839 3.820926 4.371671 0.000000 3.463544 2.202910 2.847608 1.106049 4.247574 5.565923 4.227986 6.583405 5.509615 6.577474 2.488500 4.057666 2.617835 3.261362 3.836506 1.792295 0.000000 2.832752 2.196264 2.774230 1.105771 3.735351 4.765744 4.211313 5.905289 5.473599 6.223209 3.096677 3.074491 3.058734 2.603972 3.811795 1.787109 1.793119 0.000000 2.665076 4.137038 4.868181 4.901907 2.187253 1.098104 3.447620 2.174038 3.912892 3.447949 4.623134 2.372028 5.936188 4.799287 4.835867 4.787000 5.965308 4.923767 0.000000 2.743349 2.706850 4.177441 3.010322 2.195967 3.452288 1.094479 3.919158 2.167863 3.443978 2.191363 3.751296 4.636210 4.879930 4.502126 2.467032 3.522889 3.940549 4.365021 0.000000 4.604610 5.969861 7.010738 6.559598 3.453739 2.165215 3.921369 1.096535 3.431440 2.182042 6.149765 4.684120 8.007574 7.119087 6.966038 6.075869 7.580581 6.763491 2.489603 5.015684 0.000000 4.638555 5.076252 6.538435 5.295124 3.449192 3.911471 2.165784 3.431165 1.096706 2.177522 4.603445 5.497994 7.088338 7.161100 6.724402 4.484451 5.855896 6.081120 5.009568 2.476192 4.344029 0.000000 5.357951 6.349969 7.689199 6.738290 3.960919 3.448516 3.454164 2.188097 2.185704 1.094734 6.168498 5.879844 8.492146 8.080149 7.738107 5.984951 7.564845 7.247398 4.352264 4.345262 2.522748 2.518050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1977324 0.7154164 0.6340011</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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3741 NPrTT= 18777 LenC2= 3597 LenP2D= 12710.</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= 126 RedAO= T EigKep= 8.81D-04 NBF= 126</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23.</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">-404.708770899312</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.793159585449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084388686136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.936966967260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143807381811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.935699721799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001267245461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.943892841424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008193119625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944068840571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175999147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944074416346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005575775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944075166728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000750382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944033802142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041364586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944033919879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944033949947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944034038193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944034040559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944034040642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944034040654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.944034040655</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">-404.944034041</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">4.033136329987e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.954033454180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.388916534608e+02</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=33103865.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67736 IEndB=       67736 NGot=   939524096 MDV=   907444360</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   907444360 LenY=   907428043</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=   8001 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.66788539e-01 -2.11785141e-01 4.34584574e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008019555 -0.010962738 -0.004373921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009333609 0.002553637 0.000116070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003421040 -0.006123944 -0.001715917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006343729 0.009117395 0.006363151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009288429 0.000818287 0.000784839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002735679 -0.011828913 0.003570448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000476414 0.016146385 -0.004833482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092939 -0.006279832 0.001695126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000886252 0.001932157 -0.001416989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018869963 0.006708168 -0.000817660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007191052 0.004582049 -0.005026544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002670998 -0.004358207 0.000481942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004111701 0.003560887 -0.000209328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003212146 -0.003833508 0.006325457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155787 -0.003079778 -0.005585448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006462548 0.002382830 0.000484986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005729868 0.005319677 -0.000712607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001958974 -0.004580701 0.004126181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003344834 -0.006315111 0.001265735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007107811 0.001295430 -0.000296312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004139931 -0.005060240 0.001317280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000852694 0.006342619 -0.001503072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006593152 0.001663451 -0.000039936</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018869963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005578095</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949838555813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949865823397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027267584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949865830204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949865934984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949865968445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949865970990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949865971059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949865971079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949865971077</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">-404.949865971</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.027297826487e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.938220823591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.313417232360e+02</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=33103865.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67736 IEndB=       67736 NGot=   939524096 MDV=   907444360</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   907444360 LenY=   907428043</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=   8001 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="126">O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="126">-14.001829 -9.941916 -9.937774 -9.894198 -9.892872 -9.892390 -9.888981 -9.887291 -9.883801 -9.882232 -0.848271 -0.753434 -0.704921 -0.660858 -0.640341 -0.622194 -0.555852 -0.537507 -0.512672 -0.472066 -0.432902 -0.422872 -0.403185 -0.380177 -0.375335 -0.363376 -0.358190 -0.345359 -0.336597 -0.323665 -0.307808 -0.301316 -0.299546 -0.285211 -0.248653 -0.211153 -0.157365 -0.023157 -0.005835 0.067824 0.088381 0.095167 0.108232 0.117941 0.126064 0.132645 0.142478 0.147210 0.152257 0.155940 0.164590 0.174740 0.185331 0.186846 0.203424 0.218446 0.227354 0.233048 0.249187 0.264273 0.273659 0.278997 0.294765 0.305534 0.315269 0.327511 0.331390 0.337011 0.347798 0.367925 0.373767 0.381078 0.385644 0.403412 0.407619 0.415213 0.423276 0.430685 0.445085 0.454664 0.468154 0.483175 0.500882 0.519290 0.563017 0.602172 0.636050 0.648587 0.650973 0.670237 0.696753 0.725744 0.793229 0.846273 0.901988 0.914999 0.926239 0.957698 0.964454 0.991863 1.012816 1.024563 1.047984 1.050539 1.091479 1.112534 1.126248 1.142593 1.163039 1.194752 1.249740 1.262438 1.306779 1.317724 1.493259 1.548372 22.298358 22.509802 22.562714 22.570719 22.632143 22.633160 22.649583 22.689942 22.785688 31.555631</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="126">22.046139 15.961115 15.957619 15.956511 15.956417 15.956179 15.955248 15.955324 15.956684 15.956396 1.802675 1.502573 1.498059 1.587675 1.648125 1.367767 1.382178 1.514665 1.456164 1.162049 1.266664 1.230396 1.063620 1.178997 1.326107 1.204257 1.176677 1.019482 1.271649 1.064461 1.198161 1.217951 1.296332 1.370819 1.255266 1.126926 1.517565 1.354792 1.529273 1.211443 1.085522 1.120413 1.299325 1.186015 1.445623 1.541090 1.072072 1.142695 0.887320 1.233693 1.185561 1.158378 1.153136 1.166852 1.184557 1.379333 1.474594 1.021151 1.268853 1.317103 1.383470 1.313756 1.314892 1.363851 1.500942 1.447153 1.422229 1.822965 1.375006 1.619525 1.543867 1.687697 1.658135 2.207353 1.722952 1.788553 2.263690 1.802889 2.020739 2.257607 1.908246 2.002923 2.017764 1.770645 2.364119 2.095604 3.262242 1.886659 2.147352 1.969836 2.262209 3.008845 2.534260 2.903843 2.899127 2.905526 2.987978 2.979084 3.034489 2.879044 2.918701 2.897655 2.741882 2.647539 2.688008 2.616383 2.616812 2.632709 2.607872 2.541233 2.671298 2.656426 2.719096 2.666877 2.947865 3.873251 57.410998 57.414481 57.408972 57.405778 57.396511 57.375065 57.390838 57.396490 57.380669 80.070682</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.027297826487D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT546.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T04:18:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.419917 -0.044874 -0.737471 -0.689670 0.487500 -0.445377 -0.379569 -0.205466 -0.252857 -0.272110 0.215421 0.283389 0.223915 0.205635 0.235830 0.249521 0.206754 0.210215 0.217778 0.236457 0.224505 0.224295 0.226098</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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                               size="126">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="126">1.15907 0.83123 0.81008 0.74744 0.94108 0.97467 1.20853 0.09943 0.18447 0.47767 1.17438 0.81424 0.73398 0.53579 0.81416 0.85757 0.90713 0.02595 0.06677 0.10878 1.17425 0.81430 0.72407 0.70594 0.88733 0.90134 0.91980 0.17059 0.20847 0.21768 1.17427 0.81432 0.72646 0.68376 0.92209 0.90170 0.87933 0.23058 0.19071 0.15177 1.17443 0.81414 0.77030 0.28863 0.84269 0.93000 0.79034 -0.09449 -0.16197 0.16624 1.17432 0.81417 0.74470 0.53490 0.90966 0.90368 0.81824 0.09605 0.16696 0.27046 1.17431 0.81418 0.74608 0.51402 0.92406 0.89437 0.81764 0.09252 0.12677 0.27610 1.17443 0.81416 0.75725 0.50983 0.92069 0.91584 0.76213 0.03997 0.06234 0.23755 1.17443 0.81412 0.75528 0.52815 0.91394 0.92370 0.76050 -0.01825 0.13087 0.24056 1.17437 0.81424 0.74912 0.52287 0.92712 0.89329 0.79739 0.14731 0.00688 0.24760 0.51746 0.27402 0.50009 0.21785 0.50980 0.26795 0.50960 0.28743 0.50973 0.25518 0.51090 0.24529 0.51019 0.28271 0.50961 0.28369 0.51609 0.27371 0.51811 0.25422 0.51691 0.26582 0.51711 0.26712 0.51631 0.26072</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.433672 -0.038749 -0.723795 -0.674987 0.479689 -0.433126 -0.380058 -0.194190 -0.223307 -0.280184 0.208520 0.282059 0.222244 0.202970 0.235093 0.243814 0.207108 0.206701 0.210197 0.227673 0.217264 0.215770 0.222969</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">9.16856394e-01 -2.08915839e-01 6.19154757e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3304 -0.5310 0.1574</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3953</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.3886 -55.6410 -65.5618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6239 -0.5259 -3.0070</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4752 3.2228 -6.6980 -0.6239 -0.5259 -3.0070</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.7869 -8.5335 -1.0103 -8.7212 -1.5029 -0.4159 0.6173 -2.0516 0.4915 1.3182</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1864.4723 -399.2621 -181.3774 10.5993 -15.3407 -6.9535 -17.4427 -6.7066 0.8485 -375.8391 -377.1873 -104.4273 -17.7284 -0.5146 -3.0956</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">-404.949866</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.674E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.165E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5837128,2.3960766,-4.9797895,-0.4638504,-0.3910076,-2.2356442</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9168564 -0.2089158 0.0619155</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.13522861"
                        y3="-0.69950964"
                        z3="-0.00015705">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000260762 0.000045166 -0.000246781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000215928 -0.000037474 0.000228013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000040979 0.000073150 0.000038319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000026404 -0.000110133 -0.000180497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000209487 -0.000007121 0.000059242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000166961 0.000080497 -0.000003869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000103006 -0.000120692 0.000035642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000099299 -0.000014601 0.000017593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004592 0.000125351 -0.000031236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009562 -0.000057779 0.000002587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000023544 -0.000001099 -0.000038009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022013 -0.000007209 0.000086302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016445 0.000012667 -0.000017756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022449 -0.000045774 -0.000007487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009089 -0.000057517 -0.000033682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020460 0.000064145 0.000018913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000035054 0.000038925 0.000022956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019647 -0.000005683 0.000045822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022108 -0.000037047 0.000015732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011706 0.000058217 -0.000024593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003433 -0.000004123 0.000003101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007148 -0.000003683 0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000034486 0.000011819 0.000007699</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.28066143"
                        y3="0.20096528"
                        z3="-0.21793783"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.51214849"
                        y3="-0.64265336"
                        z3="-0.60743456"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.57530223"
                        y3="1.08803554"
                        z3="1.02140013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20973188"
                        y3="-0.31978246"
                        z3="-0.01556687"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.21654856"
                        y3="-1.29100175"
                        z3="0.27905077"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62792234"
                        y3="1.00787952"
                        z3="-0.33584558"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5808438"
                        y3="-0.94781769"
                        z3="0.24834066"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0007294"
                        y3="1.33404658"
                        z3="-0.36693148"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.99131871"
                        y3="0.36877947"
                        z3="-0.07616689"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.03326543"
                        y3="0.86277356"
                        z3="-1.07340698"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.34920884"
                        y3="-1.65501911"
                        z3="0.28724139"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.3883622"
                        y3="0.00679521"
                        z3="-0.77739267"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.77382514"
                        y3="-1.34954568"
                        z3="0.20448466"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.32194902"
                        y3="-1.22167541"
                        z3="-1.52845328"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.66861769"
                        y3="1.62821162"
                        z3="1.3448975"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.36209475"
                        y3="1.83149942"
                        z3="0.79432295"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.92008692"
                        y3="0.46401405"
                        z3="1.86665205"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.91573381"
                        y3="-2.31746223"
                        z3="0.52749069"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.11119173"
                        y3="1.78272463"
                        z3="-0.56214097"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.33064929"
                        y3="-1.71425214"
                        z3="0.47803467"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.29616191"
                        y3="2.35976771"
                        z3="-0.61868295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.05350278"
                        y3="0.63272689"
                        z3="-0.09939836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,10,8,9,6,7,2,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s5;s6;s7;s8s9;s2;s1;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s10;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000013032</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13N)]</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">#pfreq=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="N"
                        id="a1"
                        x3="1.13523"
                        y3="-0.69951"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.28066"
                        y3="0.20097"
                        z3="-0.21794"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.51215"
                        y3="-0.64265"
                        z3="-0.60744"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.5753"
                        y3="1.08804"
                        z3="1.0214"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20973"
                        y3="-0.31978"
                        z3="-0.01557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.21655"
                        y3="-1.2910"
                        z3="0.27905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62792"
                        y3="1.00788"
                        z3="-0.33585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.58084"
                        y3="-0.94782"
                        z3="0.24834"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.00073"
                        y3="1.33405"
                        z3="-0.36693"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.99132"
                        y3="0.36878"
                        z3="-0.07617"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.03327"
                        y3="0.86277"
                        z3="-1.07341"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.34921"
                        y3="-1.65502"
                        z3="0.28724"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.38836"
                        y3="0.0068"
                        z3="-0.77739"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.77383"
                        y3="-1.34955"
                        z3="0.20449"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.32195"
                        y3="-1.22168"
                        z3="-1.52845"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.66862"
                        y3="1.62821"
                        z3="1.3449"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.3621"
                        y3="1.8315"
                        z3="0.79432"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.92009"
                        y3="0.46401"
                        z3="1.86665"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.91573"
                        y3="-2.31746"
                        z3="0.52749"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.11119"
                        y3="1.78273"
                        z3="-0.56214"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.33065"
                        y3="-1.71425"
                        z3="0.47804"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.29616"
                        y3="2.35977"
                        z3="-0.61868"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0535"
                        y3="0.63273"
                        z3="-0.0994"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</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/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,10,8,9,6,7,2,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s5;s6;s7;s8s9;s2;s1;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s10;/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-28792.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=000013032-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">000013032</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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="23">2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000264 0.000082 0.021037 0.007114</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.381969e-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">499.1994252926</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="N"
                                 id="a1"
                                 x3="1.135229"
                                 y3="-0.69951"
                                 z3="-0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.280661"
                                 y3="0.200965"
                                 z3="-0.217938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.512148"
                                 y3="-0.642653"
                                 z3="-0.607435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.575302"
                                 y3="1.088036"
                                 z3="1.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.209732"
                                 y3="-0.319782"
                                 z3="-0.015567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.216549"
                                 y3="-1.291002"
                                 z3="0.279051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.627922"
                                 y3="1.00788"
                                 z3="-0.335846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.580844"
                                 y3="-0.947818"
                                 z3="0.248341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.000729"
                                 y3="1.334047"
                                 z3="-0.366931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.991319"
                                 y3="0.368779"
                                 z3="-0.076167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.033265"
                                 y3="0.862774"
                                 z3="-1.073407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.349209"
                                 y3="-1.655019"
                                 z3="0.287241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.388362"
                                 y3="0.006795"
                                 z3="-0.777393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.773825"
                                 y3="-1.349546"
                                 z3="0.204485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.321949"
                                 y3="-1.221675"
                                 z3="-1.528453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.668618"
                                 y3="1.628212"
                                 z3="1.344898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.362095"
                                 y3="1.831499"
                                 z3="0.794323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.920087"
                                 y3="0.464014"
                                 z3="1.866652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.915734"
                                 y3="-2.317462"
                                 z3="0.527491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.111192"
                                 y3="1.782725"
                                 z3="-0.562141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.330649"
                                 y3="-1.714252"
                                 z3="0.478035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.296162"
                                 y3="2.359768"
                                 z3="-0.618683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.053503"
                                 y3="0.632727"
                                 z3="-0.099398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,10,8,9,6,7,2,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s5;s6;s7;s8s9;s2;s1;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.473193 0.000000 2.453928 1.542712 0.000000 2.512511 1.552310 2.554617 0.000000 1.397623 2.552291 3.782452 3.288414 0.000000 2.441041 3.834507 4.854564 4.537515 1.429597 0.000000 2.477210 3.020740 4.465221 3.479826 1.428337 2.451416 0.000000 3.732641 5.017106 6.160360 5.597157 2.467032 1.407132 2.824878 0.000000 3.755544 4.431295 5.861484 4.788324 2.462981 2.814803 1.411365 2.433516 0.000000 4.263264 5.276555 6.603054 5.719200 2.866185 2.455781 2.462017 1.416765 1.413349 0.000000 2.097395 1.109515 2.161142 2.175492 2.747453 4.126643 2.765315 5.129840 4.122416 5.146354 0.000000 1.020482 2.137168 2.550223 3.092999 2.074813 2.591465 3.374658 3.993365 4.537019 4.802917 2.942546 0.000000 3.418455 2.189314 1.103820 2.773432 4.672205 5.849391 5.134222 7.108674 6.538391 7.421755 2.523253 3.623744 0.000000 2.725181 2.193642 1.107875 2.836479 4.120384 4.991274 5.022429 6.367506 6.393251 6.985598 3.091426 2.445184 1.783648 0.000000 2.718472 2.196733 1.104408 3.520511 3.946518 4.885677 4.689852 6.170491 6.017620 6.670535 2.492529 2.715922 1.791777 1.795443 0.000000 2.740797 2.203199 3.516680 1.103865 3.028819 4.240522 2.912698 5.088840 4.059680 5.031959 2.562628 3.464140 3.811839 3.820927 4.371671 0.000000 3.463544 2.202910 2.847608 1.106049 4.247573 5.565923 4.227986 6.583405 5.509614 6.577475 2.488500 4.057666 2.617835 3.261361 3.836505 1.792295 0.000000 2.832752 2.196264 2.774230 1.105772 3.735352 4.765744 4.211313 5.905289 5.473599 6.223209 3.096677 3.074491 3.058734 2.603972 3.811795 1.787109 1.793119 0.000000 2.665076 4.137038 4.868180 4.901907 2.187253 1.098104 3.447620 2.174038 3.912892 3.447948 4.623134 2.372028 5.936188 4.799287 4.835867 4.787000 5.965308 4.923767 0.000000 2.743350 2.706850 4.177441 3.010321 2.195967 3.452289 1.094479 3.919159 2.167863 3.443979 2.191362 3.751296 4.636210 4.879930 4.502126 2.467032 3.522889 3.940549 4.365021 0.000000 4.604610 5.969861 7.010738 6.559598 3.453739 2.165215 3.921369 1.096535 3.431440 2.182041 6.149765 4.684120 8.007573 7.119086 6.966038 6.075869 7.580581 6.763490 2.489603 5.015684 0.000000 4.638556 5.076252 6.538434 5.295124 3.449192 3.911472 2.165785 3.431166 1.096706 2.177522 4.603445 5.497994 7.088338 7.161100 6.724402 4.484451 5.855897 6.081121 5.009569 2.476192 4.344030 0.000000 5.357951 6.349969 7.689198 6.738290 3.960919 3.448516 3.454165 2.188097 2.185705 1.094734 6.168497 5.879844 8.492147 8.080149 7.738107 5.984952 7.564845 7.247398 4.352264 4.345263 2.522748 2.518050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13N</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="N"
                                 id="a1"
                                 x3="0.965524"
                                 y3="-0.712725"
                                 z3="-0.007584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.10707"
                                 y3="0.190627"
                                 z3="-0.233697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.339498"
                                 y3="-0.650428"
                                 z3="-0.625749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.404421"
                                 y3="1.083026"
                                 z3="1.00116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.380705"
                                 y3="-0.337353"
                                 z3="-0.018283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.383066"
                                 y3="-1.310733"
                                 z3="0.284292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.804589"
                                 y3="0.987822"
                                 z3="-0.341366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.74858"
                                 y3="-0.972021"
                                 z3="0.258509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.178562"
                                 y3="1.309489"
                                 z3="-0.367426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.164733"
                                 y3="0.342099"
                                 z3="-0.068798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.853713"
                                 y3="0.848603"
                                 z3="-1.090378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.183859"
                                 y3="-1.666519"
                                 z3="0.282222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.212851"
                                 y3="0.001209"
                                 z3="-0.801942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.607085"
                                 y3="-1.353597"
                                 z3="0.187478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.147027"
                                 y3="-1.233319"
                                 z3="-1.54385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.497468"
                                 y3="1.621447"
                                 z3="1.326824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.187795"
                                 y3="1.828189"
                                 z3="0.76792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.754998"
                                 y3="0.463112"
                                 z3="1.847052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.077845"
                                 y3="-2.335339"
                                 z3="0.535001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.06899"
                                 y3="1.764217"
                                 z3="-0.573721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.494882"
                                 y3="-1.740027"
                                 z3="0.494281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.478414"
                                 y3="2.333361"
                                 z3="-0.621468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.227852"
                                 y3="0.602568"
                                 z3="-0.088182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,10,8,9,6,7,2,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:23NCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s1;s5;s5;s6;s7;s8s9;s2;s1;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1977313 0.7154164 0.6340011</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= 3741 NPrTT= 18777 LenC2= 3597 LenP2D= 12710.</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= 126 RedAO= T EigKep= 8.81D-04 NBF= 126</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23.</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">-404.730970307325</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.807252207841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076281900516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.939358539727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132106331886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.939160692687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000197847040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949709081035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010548388348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949859650341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150569306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949866321082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006670740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867139236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000818155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867221251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867307956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867336846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867410842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867412628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867412711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867412716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.949867412714</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">-404.949867413</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">4.027297719142e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.938220752430e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.313416878101e+02</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=33104077.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67948 IEndB=       67948 NGot=   939524096 MDV=   907444148</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   907444148 LenY=   907427831</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=   8001 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523736 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=33085831.</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= 8001 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 4.57D-15 1.39D-09 XBig12= 2.80D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 4.57D-15 1.39D-09 XBig12= 6.75D+01 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 4.57D-15 1.39D-09 XBig12= 2.75D-01 6.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 4.57D-15 1.39D-09 XBig12= 5.81D-05 8.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 4.57D-15 1.39D-09 XBig12= 7.22D-09 8.35D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.57D-15 1.39D-09 XBig12= 4.51D-13 6.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.57D-15 1.39D-09 XBig12= 2.83D-16 1.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 313 with 72 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 104.23 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">148.800 -2.544 101.440 -1.401 -8.240 62.437</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">258.181 -10.833 198.753 -3.719 -27.917 96.588</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">PT691.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T04:21:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-14.00183 -9.94192 -9.93777 -9.89420 -9.89287 -9.89239 -9.88898 -9.88729 -9.88380 -9.88223 -0.84827 -0.75343 -0.70492 -0.66086 -0.64034 -0.62219 -0.55585 -0.53751 -0.51267 -0.47207 -0.43290 -0.42287 -0.40319 -0.38018 -0.37533 -0.36338 -0.35819 -0.34536 -0.33660 -0.32366 -0.30781 -0.30132 -0.29955 -0.28521 -0.24865 -0.21115 -0.15737</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.02316 -0.00584 0.06782 0.08838 0.09517 0.10823 0.11794 0.12606 0.13264 0.14248 0.14721 0.15226 0.15594 0.16459 0.17474 0.18533 0.18685 0.20342 0.21845 0.22735 0.23305 0.24919 0.26427 0.27366 0.27900 0.29476 0.30553 0.31527 0.32751 0.33139 0.33701 0.34780 0.36793 0.37377 0.38108 0.38564 0.40341 0.40762 0.41521 0.42328 0.43069 0.44508 0.45466 0.46815 0.48318 0.50088 0.51929 0.56302 0.60217 0.63605 0.64858 0.65097 0.67024 0.69675 0.72574 0.79323 0.84627 0.90199 0.91500 0.92624 0.95770 0.96445 0.99186 1.01282 1.02456 1.04798 1.05054 1.09148 1.11253 1.12625 1.14259 1.16304 1.19475 1.24974 1.26244 1.30678 1.31772 1.49326 1.54837 22.29836 22.50980 22.56271 22.57072 22.63214 22.63316 22.64958 22.68994 22.78569 31.55563</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.433685 -0.038730 -0.723796 -0.674993 0.479682 -0.433125 -0.380050 -0.194191 -0.223309 -0.280183 0.208516 0.282061 0.222243 0.202968 0.235092 0.243813 0.207108 0.206703 0.210199 0.227674 0.217265 0.215771 0.222968</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.151625 0.169786 -0.063493 -0.017369 0.479682 -0.222926 -0.152377 0.023073 -0.007539 -0.057215</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">9.17772844e-01 -2.05768114e-01 5.85223186e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.48800232e+02 -2.54418707e+00 1.01440305e+02 -1.40133619e+00 -8.23973768e+00 6.24374295e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0006 -0.0003 -0.0001 5.5395 13.9312 17.0859 60.4763 82.5374 145.7282</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">60.3985 82.5080 145.7230 210.2733 211.8518 249.3568 294.2093 352.0124 377.1788 409.8718 424.3941 462.8014 512.8317 597.8570 614.0588 692.7008 752.4341 801.6362 815.9987 848.4571 868.4564 919.9628 941.9845 953.1872 971.0735 972.8602 982.6726 1026.6617 1084.4263 1132.3298 1158.4272 1168.7144 1186.2715 1191.6182 1283.5823 1320.7288 1331.1738 1339.1340 1376.0457 1384.4316 1394.3604 1432.5281 1464.1477 1467.3846 1474.6447 1484.8311 1487.7062 1507.9183 1587.8787 1625.0857 2968.9741 2975.3923 2979.0088 3068.1254 3077.4244 3087.4264 3094.4512 3105.6689 3121.5898 3134.2139 3151.9497 3166.0675 3553.1478</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">3.6792 2.8460 2.9009 1.0343 3.6745 1.1243 2.8344 1.7839 1.5524 2.9236 2.7472 2.5479 2.7141 5.1759 6.3452 1.8371 1.8050 3.0744 1.2976 2.8738 1.5157 1.2346 1.4075 1.3611 1.4249 2.7290 2.7777 2.0397 1.5951 2.1946 1.8306 1.0846 1.7557 1.2843 1.6491 1.4542 1.5783 1.3073 1.2088 3.8148 1.2276 2.2656 1.0665 1.0521 1.2167 1.2776 1.2566 2.3512 4.9984 6.3549 1.0803 1.0398 1.0372 1.0982 1.0991 1.0997 1.0998 1.0869 1.0858 1.0930 1.0932 1.1005 1.0765</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0079 0.0114 0.0363 0.0269 0.0972 0.0412 0.1446 0.1302 0.1301 0.2894 0.2915 0.3215 0.4206 1.0900 1.4097 0.5194 0.6021 1.1640 0.5090 1.2189 0.6735 0.6156 0.7358 0.7286 0.7916 1.5218 1.5803 1.2667 1.1052 1.6579 1.4474 0.8729 1.4557 1.0744 1.6008 1.4945 1.6479 1.3813 1.3486 4.3079 1.4062 2.7393 1.3471 1.3348 1.5589 1.6596 1.6387 3.1499 7.4253 9.8881 5.6103 5.4236 5.4233 6.0909 6.1328 6.1762 6.2051 6.1769 6.2340 6.3259 6.3988 6.4994 8.0077</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.9268 0.7600 0.1243 0.2538 1.0209 0.1383 0.9084 18.4650 89.7767 0.1575 0.4176 3.8061 11.7845 0.3706 0.3128 42.1020 84.5211 5.6477 1.0322 2.2871 9.3583 4.8187 1.0605 0.0207 1.4949 6.1043 0.3656 6.2526 9.4141 13.6835 4.6148 1.9974 34.9023 44.1193 33.1553 9.4529 45.7126 0.9565 23.1171 49.5963 33.5716 13.3417 5.9496 2.7524 6.2819 17.7047 18.0584 187.0297 10.9061 201.2616 19.8562 24.1821 36.6144 9.8420 69.7795 27.0224 41.5984 16.7430 4.1502 32.7566 45.6257 12.9365 21.7405</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">-0.01 0.05 0.23 -0.01 0.00 0.02 -0.09 -0.06 -0.11 0.20 0.08 -0.09 -0.01 0.02 0.12 -0.02 -0.02 -0.03 -0.01 0.03 0.16 -0.02 -0.05 -0.16 -0.02 0.00 0.03 -0.02 -0.05 -0.14 -0.11 -0.04 0.01 -0.01 0.03 0.14 -0.09 -0.10 -0.26 -0.01 -0.03 -0.11 -0.24 -0.10 -0.05 0.26 0.12 0.01 0.19 0.03 -0.26 0.30 0.12 -0.10 -0.02 -0.03 -0.06 -0.01 0.07 0.30 -0.03 -0.09 -0.29 -0.02 0.00 0.06 -0.03 -0.08 -0.25 0.00 -0.02 -0.03 0.00 -0.04 -0.06 0.04 -0.08 0.17 -0.09 0.14 -0.17 0.00 -0.02 -0.03 -0.01 -0.04 -0.13 0.02 0.01 0.09 0.00 -0.02 -0.07 0.02 0.04 0.15 0.01 0.02 0.08 0.07 -0.15 -0.17 -0.01 -0.06 -0.13 0.05 -0.10 0.15 -0.02 0.05 0.31 0.14 -0.23 0.25 -0.12 0.17 -0.28 -0.10 0.13 -0.24 -0.11 0.27 -0.07 -0.02 -0.07 -0.24 0.02 0.02 0.13 -0.01 -0.03 -0.15 0.03 0.07 0.25 0.02 0.04 0.13 -0.01 0.13 -0.07 0.08 0.03 0.00 -0.01 -0.16 0.09 0.14 -0.03 0.03 -0.01 0.11 -0.06 0.06 0.04 -0.04 -0.11 0.08 -0.05 0.04 -0.06 0.02 -0.14 -0.02 0.01 -0.06 -0.09 0.05 0.21 0.07 0.00 -0.06 0.11 -0.08 0.12 -0.30 0.17 -0.19 -0.21 0.11 -0.02 -0.12 0.07 0.23 0.19 -0.09 0.35 -0.23 0.11 -0.11 -0.11 0.08 0.15 0.07 -0.05 -0.16 0.13 -0.08 0.10 -0.12 0.05 -0.23 -0.04 0.02 -0.08 -0.16 0.10 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.02 0.11 -0.08 0.38 -0.26 -0.28 -0.11 0.12 0.23 -0.17 -0.09 -0.31 0.24 -0.30 0.30 -0.16 0.43 0.09 -0.13 0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.17 0.01 -0.02 -0.10 0.04 -0.03 0.01 -0.11 -0.06 -0.04 0.02 0.07 0.13 0.04 0.07 0.21 0.01 0.08 0.22 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.00 -0.07 -0.21 0.08 0.00 -0.11 -0.01 -0.05 -0.29 0.07 -0.04 0.15 -0.08 -0.07 0.01 0.14 0.02 -0.04 -0.13 -0.03 -0.15 -0.04 -0.09 0.09 -0.27 -0.11 -0.01 0.07 0.11 0.32 0.00 0.11 0.29 0.04 -0.03 -0.05 -0.03 0.00 -0.01 -0.02 -0.15 -0.46 0.00 0.00 0.04 -0.02 0.01 0.01 -0.03 0.01 -0.03 -0.01 0.04 -0.02 0.00 -0.03 0.01 -0.01 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.01 0.01 -0.03 0.01 0.00 0.03 -0.01 0.01 0.09 -0.03 0.39 -0.28 -0.31 -0.22 0.10 0.35 -0.27 0.07 0.32 -0.23 0.23 -0.20 0.06 -0.35 0.02 0.11 -0.03 -0.03 -0.01 0.04 -0.04 -0.01 -0.02 0.02 -0.01 0.05 0.00 0.00 0.02 0.03 0.02 0.00 -0.05 -0.04 0.04 -0.04 -0.02 0.20 0.13 0.07 0.18 -0.03 -0.06 -0.05 -0.05 0.01 -0.11 0.00 0.02 -0.07 -0.05 0.03 -0.12 0.04 0.01 -0.06 -0.01 0.01 -0.11 0.03 -0.02 0.04 -0.04 -0.02 0.00 -0.03 0.01 0.10 0.32 0.27 0.21 0.13 0.06 0.48 0.17 -0.01 0.28 0.09 0.01 0.25 -0.14 -0.17 0.20 -0.04 -0.07 -0.18 -0.02 0.04 -0.06 -0.05 0.06 -0.13 0.05 0.02 -0.01 0.01 0.00 -0.10 0.05 -0.05 0.00 -0.03 0.08 0.04 -0.10 -0.01 0.11 0.00 -0.06 -0.09 -0.05 -0.03 0.02 0.08 0.02 0.03 0.06 -0.03 -0.03 0.06 -0.02 0.02 -0.01 -0.03 -0.06 0.01 0.01 -0.03 -0.01 0.03 -0.03 -0.16 -0.02 -0.06 0.16 0.77 0.04 0.10 0.03 0.17 -0.07 -0.14 0.17 0.08 -0.13 -0.16 -0.09 -0.15 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         </module>
      </module>
   </module>
</module>
