<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" 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-N232</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CRAIGMI</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">/home/michael/molsimp_comfiles/Mn_3a1_5_VAC/Mn_3a1_5_VAC.com auto generated</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">6-Aug-2019</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">30-Nov-2015</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H23MnN5)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H23MnN5)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">UTPSSh</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">Gen</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">gen</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">solvent=h2o)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pseudo=read</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scf=xqc</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">utpssh</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pop=(regular,</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">npa)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="2" id="zmat" spinMultiplicity="6">
<atomArray>
<atom elementType="Mn" id="a1" x3="-0.3975" y3="-0.0008" z3="-0.7879"/>
<atom elementType="C" id="a2" x3="-0.3555" y3="-4.5483" z3="-0.4211"/>
<atom elementType="C" id="a3" x3="-0.8461" y3="-4.7764" z3="0.8623"/>
<atom elementType="C" id="a4" x3="-1.2093" y3="-3.6909" z3="1.6601"/>
<atom elementType="C" id="a5" x3="-1.0712" y3="-2.3934" z3="1.1491"/>
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<atom elementType="C" id="a7" x3="-1.9921" y3="-1.2150" z3="3.2038"/>
<atom elementType="C" id="a8" x3="-2.2782" y3="-0.0073" z3="3.8428"/>
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<atom elementType="C" id="a14" x3="-0.3549" y3="4.5494" z3="-0.4049"/>
<atom elementType="C" id="a15" x3="-0.2543" y3="3.2325" z3="-0.8533"/>
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<atom elementType="N" id="a17" x3="-1.1617" y3="-0.0021" z3="1.3169"/>
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<atom elementType="C" id="a19" x3="-0.2445" y3="-3.2310" z3="-0.8636"/>
<atom elementType="H" id="a20" x3="-0.0613" y3="-5.3634" z3="-1.0725"/>
<atom elementType="H" id="a21" x3="-0.9468" y3="-5.7855" z3="1.2445"/>
<atom elementType="H" id="a22" x3="-1.5889" y3="-3.8530" z3="2.6597"/>
<atom elementType="H" id="a23" x3="-2.2147" y3="-2.1543" z3="3.6942"/>
<atom elementType="H" id="a24" x3="-2.7188" y3="-0.0100" z3="4.8325"/>
<atom elementType="H" id="a25" x3="-2.2123" y3="2.1396" z3="3.7043"/>
<atom elementType="H" id="a26" x3="-1.5731" y3="3.8419" z3="2.6832"/>
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<atom elementType="H" id="a30" x3="0.1327" y3="-2.9969" z3="-1.8520"/>
<atom elementType="N" id="a31" x3="1.8553" y3="0.0044" z3="-0.3135"/>
<atom elementType="C" id="a32" x3="2.2565" y3="0.0149" z3="0.9993"/>
<atom elementType="C" id="a33" x3="3.5773" y3="0.0147" z3="1.3756"/>
<atom elementType="C" id="a34" x3="4.5928" y3="0.0042" z3="0.3834"/>
<atom elementType="C" id="a35" x3="5.9805" y3="0.0045" z3="0.6826"/>
<atom elementType="C" id="a36" x3="6.9062" y3="-0.0057" z3="-0.3413"/>
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<atom elementType="C" id="a51" x3="-5.1129" y3="0.0212" z3="-2.7671"/>
<atom elementType="C" id="a52" x3="-4.4842" y3="-1.1863" z3="-2.4460"/>
<atom elementType="C" id="a53" x3="-3.1917" y3="-1.1552" z3="-1.9330"/>
<atom elementType="H" id="a54" x3="-2.5525" y3="2.0654" z3="-1.8760"/>
<atom elementType="H" id="a55" x3="-4.8606" y3="2.1775" z3="-2.8010"/>
<atom elementType="H" id="a56" x3="-6.1214" y3="0.0309" z3="-3.1678"/>
<atom elementType="H" id="a57" x3="-4.9850" y3="-2.1413" z3="-2.5916"/>
<atom elementType="H" id="a58" x3="-2.6738" y3="-2.0743" z3="-1.6758"/>
</atomArray>
<bondArray>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a20" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a18" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a17" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a23" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a24" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a25" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a17" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a26" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a29" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a19 a30" order="S"/>
<bond atomRefs2="a31 a32" order="S"/>
<bond atomRefs2="a31 a40" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a32 a41" order="S"/>
<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a33 a42" order="S"/>
<bond atomRefs2="a34 a39" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a35 a36" order="S"/>
<bond atomRefs2="a35 a43" order="S"/>
<bond atomRefs2="a36 a37" order="S"/>
<bond atomRefs2="a36 a44" order="S"/>
<bond atomRefs2="a37 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a40" order="S"/>
<bond atomRefs2="a40 a47" order="S"/>
<bond atomRefs2="a48 a49" order="S"/>
<bond atomRefs2="a48 a53" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a54" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
<bond atomRefs2="a50 a55" order="S"/>
<bond atomRefs2="a51 a52" order="S"/>
<bond atomRefs2="a51 a56" order="S"/>
<bond atomRefs2="a52 a53" order="S"/>
<bond atomRefs2="a52 a57" order="S"/>
<bond atomRefs2="a53 a58" order="S"/>
</bondArray>
<formula concise="C29H23MnN5"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">473.28184899999974</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">6</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1S/C15H11N3.C9H7N.C5H5N.Mn/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-5-3-1;/h1-11H;1-7H;1-5H;">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;/rA:58MnC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2N2N2C3HHHHHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s6s10;s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
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<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">/ichec/packages/gaussian/09e01/l1.exe "/localscratch/389929/Gau-6320.inp" -scrdir="/localscratch/389929/"</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=Mn_3a1_5_VAC_HS-b_3e-1.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=40</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">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=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=1/2,8</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/28=1,40=-1/1,7</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
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<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
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<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/19=2,28=1,40=-1/1,7</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">/home/michael/molsimp_comfiles/Mn_3a1_5_VAC/Mn_3a1_5_VAC.com auto gene</scalar>
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<module cmlx:templateRef="l101.isotope2">
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<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="58">5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1</array>
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</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /ichec/packages/gaussian/09e01/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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 19 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 48 48 49 49 50 50 51 51 52 52 53</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="65">16 17 18 31 48 3 19 20 4 21 5 22 6 18 7 17 8 23 9 24 10 25 11 17 12 16 13 26 14 27 15 28 16 29 19 30 32 40 33 41 34 42 35 39 36 43 37 44 38 45 39 46 40 47 49 53 50 54 51 55 52 56 53 57 58</array>
<array dataType="xsd:double" dictRef="cc:distance" size="65">2.2963 2.2392 2.291 2.3022 2.3139 1.3928 1.3941 1.0841 1.3952 1.0837 1.4013 1.0815 1.485 1.3561 1.3993 1.3495 1.396 1.0827 1.3925 1.0833 1.4003 1.0842 1.4883 1.347 1.3975 1.3542 1.395 1.0861 1.3963 1.0858 1.3948 1.0835 1.343 1.0851 1.346 1.0835 1.3728 1.3296 1.3734 1.0844 1.4198 1.0853 1.4196 1.4319 1.3804 1.0859 1.4195 1.0858 1.379 1.0855 1.4212 1.0861 1.417 1.0869 1.3528 1.3521 1.3939 1.0853 1.3972 1.0851 1.3987 1.0852 1.3909 1.0881 1.0859</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">16 16 16 16 17 17 17 18 18 3 3 19 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 1 1 11 1 1 6 1 1 5 2 2 18 1 1 32 31 31 33 32 32 34 33 33 35 34 34 36 35 35 37 36 36 38 37 37 39 34 34 38 31 31 39 1 1 49 48 48 50 49 49 51 50 50 52 51 51 53 48 48 52</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">17 18 31 48 18 31 48 31 48 19 20 20 4 21 21 5 22 22 6 18 18 7 17 17 8 23 23 9 24 24 10 25 25 11 17 17 12 16 16 13 26 26 14 27 27 15 28 28 16 29 29 11 15 15 6 10 10 5 19 19 18 30 30 32 40 40 33 41 41 34 42 42 35 39 39 36 43 43 37 44 44 38 45 45 39 46 46 38 40 40 39 47 47 49 53 53 50 54 54 51 55 55 52 56 56 53 57 57 52 58 58</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">71.7558 143.528 91.2496 92.4928 71.8595 98.063 93.9839 91.3564 92.4248 118.3784 121.7448 119.8767 119.4177 120.6768 119.9056 119.0908 120.2166 120.6923 122.9595 121.2169 115.8232 123.5196 115.5407 120.9384 118.5737 121.3539 120.0704 120.0026 119.9587 120.0381 118.5774 120.1878 121.2341 123.5421 121.0324 115.4255 122.8813 115.8714 121.2445 119.2378 120.928 119.8342 119.2733 120.042 120.6847 118.1842 121.4968 120.3189 122.7158 121.1539 116.1292 117.1669 123.4779 119.3436 119.3792 119.635 120.8712 117.2294 123.4894 119.2763 122.6198 121.4282 115.952 118.8853 122.6364 118.4779 122.8947 115.7776 121.3276 119.7617 120.0833 120.1549 123.4966 117.4928 119.0106 119.9483 119.1459 120.9058 120.9707 119.8211 119.2082 120.4209 119.446 120.133 119.7783 121.0735 119.1482 119.8712 118.0052 122.1237 123.3676 116.8807 119.7513 120.5242 121.4961 117.9425 122.851 116.2838 120.8652 118.7403 119.7453 121.5144 118.7513 120.5728 120.6758 118.8841 121.3376 119.7782 122.8294 116.3985 120.7721</array>
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</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="2">A112 A113</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="2">31 31</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="2">1 1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="2">48 48</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="2">16 16</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">183.7424</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">168.5464</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="188">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="188">17 17 18 18 31 31 48 48 16 16 18 18 31 31 48 48 16 16 17 17 31 31 48 48 16 16 17 17 18 18 32 32 40 40 16 16 17 17 18 18 19 19 20 20 3 3 20 20 2 2 21 21 3 3 22 22 4 4 18 18 4 4 6 6 5 5 17 17 5 5 7 7 6 6 23 23 7 7 24 24 8 8 25 25 9 9 17 17 9 9 11 11 10 10 16 16 10 10 12 12 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 1 1 5 5 1 1 40 40 1 1 32 32 31 31 41 41 32 32 42 42 33 33 39 39 33 33 35 35 34 34 43 43 35 35 44 44 36 36 45 45 37 37 46 46 34 34 38 38 1 1 53 53 1 1 49 49 48 48 54 54 49 49 55 55 50 50 56 56 51 51 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="188">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 48 48 48 48 48 48 48 48 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="188">16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 31 31 31 31 31 31 48 48 48 48 48 48 48 48 48 48 3 3 3 3 19 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 7 7 7 7 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 32 32 32 32 40 40 40 40 33 33 33 33 34 34 34 34 35 35 35 35 39 39 39 39 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 49 49 49 49 53 53 53 53 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="188">11 15 11 15 11 15 11 15 6 10 6 10 6 10 6 10 5 19 5 19 5 19 5 19 32 40 32 40 32 40 49 53 49 53 49 53 49 53 49 53 4 21 4 21 18 30 18 30 5 22 5 22 6 18 6 18 7 17 7 17 1 19 1 19 8 23 8 23 1 10 1 10 9 24 9 24 10 25 10 25 11 17 11 17 12 16 12 16 1 6 1 6 13 26 13 26 1 15 1 15 14 27 14 27 15 28 15 28 16 29 16 29 1 11 1 11 2 30 2 30 33 41 33 41 39 47 39 47 34 42 34 42 35 39 35 39 36 43 36 43 38 40 38 40 37 44 37 44 38 45 38 45 39 46 39 46 34 40 34 40 31 47 31 47 50 54 50 54 52 58 52 58 51 55 51 55 52 56 52 56 53 57 53 57 48 58 48 58</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="188">-0.97 177.7813 -5.0725 173.6788 -99.0485 79.7028 92.405 -88.8436 179.1686 3.0261 -3.3963 -179.5388 -92.1783 91.6792 87.8535 -88.289 5.4448 -173.7464 1.3447 -177.8465 99.3857 -79.8054 -92.055 88.7539 71.3047 -108.9068 -0.4444 179.3441 -72.3134 107.4751 95.1353 -89.8115 -84.9887 90.0645 20.2385 -157.499 92.1135 -85.624 164.0884 -13.6491 0.0267 -179.9305 179.9406 -0.0166 -0.0352 179.8782 -179.9507 -0.0373 -0.0005 -179.8145 179.957 0.143 -179.7986 -0.0199 0.0145 179.7932 -3.2815 176.3 176.9287 -3.4898 -179.214 0.0126 0.5797 179.8064 179.5954 -0.9132 0.0357 179.5271 4.856 -179.0505 -175.5508 0.5427 -0.467 179.8077 -179.9652 0.3096 0.3335 -179.9564 -179.9415 -0.2314 -179.8496 0.2409 0.4435 -179.4659 4.1677 -176.4273 -175.9183 3.4868 175.3995 -0.6841 -4.5169 179.3994 179.6414 -0.3115 0.2675 -179.6853 -0.9107 -179.7159 178.5049 -0.3003 -0.1728 179.9313 179.7806 -0.1154 0.1159 -179.9812 -179.9889 -0.0859 -0.1538 -179.769 179.942 0.3269 -178.4803 0.2452 1.1528 179.8784 179.1909 -0.7269 0.0154 -179.9024 179.8006 -0.2284 0.0033 179.9743 -179.879 0.3557 -0.0898 -179.855 0.044 179.9551 -179.9255 -0.0144 179.9377 -0.0069 0.0267 -179.918 -179.9795 -0.0329 -0.0356 179.9109 179.9699 -0.0711 0.0227 179.9817 0.0271 179.9666 -179.9184 0.021 -0.005 -179.9759 -179.9448 0.0844 -0.0081 -179.9278 179.9625 0.0428 -0.001 -179.9582 179.9203 -0.037 0.1242 179.883 -179.9178 -0.159 -177.4521 2.657 0.3642 -179.5267 177.3898 -2.6341 -0.4041 179.572 -0.0611 179.9583 179.8249 -0.1556 -0.2103 179.874 179.7699 -0.1457 0.1737 -179.7106 -179.9108 0.205 0.1395 -179.8356 -179.9745 0.0504</array>
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</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">348</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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="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= 24090 NPrTT= 132024 LenC2= 18280 LenP2D= 55416.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 640 RedAO= T EigKep= 3.54D-04 NBF= 640</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 640 1.00D-06 EigRej= -1.00D+00 NBFU= 640</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 149 out of a maximum of 348</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="3">RFO step: Lambda=-6.83763608D-09.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00025047 0.00000002</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="366">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188</array>
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</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>
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<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 YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.255874e-08</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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
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<list cmlx:templateRef="angle">
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<array dataType="xsd:integer" dictRef="g:atom1" size="111">16 16 16 16 17 17 17 18 18 3 3 19 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 1 1 11 1 1 6 1 1 5 2 2 18 1 1 32 31 31 33 32 32 34 33 33 35 34 34 36 35 35 37 36 36 38 37 37 39 34 34 38 31 31 39 1 1 49 48 48 50 49 49 51 50 50 52 51 51 53 48 48 52</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">17 18 31 48 18 31 48 31 48 19 20 20 4 21 21 5 22 22 6 18 18 7 17 17 8 23 23 9 24 24 10 25 25 11 17 17 12 16 16 13 26 26 14 27 27 15 28 28 16 29 29 11 15 15 6 10 10 5 19 19 18 30 30 32 40 40 33 41 41 34 42 42 35 39 39 36 43 43 37 44 44 38 45 45 39 46 46 38 40 40 39 47 47 49 53 53 50 54 54 51 55 55 52 56 56 53 57 57 52 58 58</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">71.2346 142.627 98.3137 90.0092 71.3925 138.7456 93.3348 109.7109 92.1238 118.2566 121.6242 120.1191 119.349 120.6819 119.9691 119.1453 119.94 120.9146 123.0041 121.2206 115.7748 123.3165 115.595 121.0881 118.6085 121.2204 120.1709 119.9501 120.0318 120.0181 118.6156 120.1777 121.2065 123.3378 121.0857 115.5766 123.1204 115.6712 121.2083 119.1259 120.9373 119.9368 119.3625 119.9675 120.6699 118.2333 121.6398 120.1267 122.7068 121.1333 116.1598 117.7508 122.8605 119.3626 119.6012 119.7439 120.6519 117.6018 123.0715 119.3073 122.7201 121.2657 116.0142 124.5031 116.6791 118.6643 122.6356 115.7681 121.5963 119.8657 120.0471 120.0869 123.6048 117.5128 118.8823 119.9426 119.1905 120.8668 121.046 119.789 119.165 120.3739 119.446 120.18 119.7146 121.1461 119.1393 120.0405 117.9587 122.0 123.3624 116.8808 119.7563 117.8747 123.4831 118.2279 122.7339 116.1816 121.0843 118.7285 119.8366 121.4348 118.8282 120.6019 120.5699 118.8442 121.3955 119.7601 122.6371 116.4208 120.9417</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="1">A112</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="1">31</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="1">1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="1">48</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="1">16</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
<scalar dataType="xsd:double" dictRef="g:lll">188.3229</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="187">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="187">17 17 18 18 31 31 48 48 16 16 18 18 31 31 48 48 16 16 17 17 31 31 48 48 16 16 17 17 18 18 32 32 40 40 16 16 17 17 18 18 19 19 20 20 3 3 20 20 2 2 21 21 3 3 22 22 4 4 18 18 4 4 6 6 5 5 17 17 5 5 7 7 6 6 23 23 7 7 24 24 8 8 25 25 9 9 17 17 9 9 11 11 10 10 16 16 10 10 12 12 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 1 1 5 5 1 1 40 40 1 1 32 32 31 31 41 41 32 32 42 42 33 33 39 39 33 33 35 35 34 34 43 43 35 35 44 44 36 36 45 45 37 37 46 46 34 34 38 38 1 1 53 53 1 1 49 49 48 48 54 54 49 49 55 55 50 50 56 56 51 51 57</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="187">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 48 48 48 48 48 48 48 48 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="187">16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 31 31 31 31 31 31 48 48 48 48 48 48 48 48 48 48 3 3 3 3 19 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 7 7 7 7 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 32 32 32 32 40 40 40 40 33 33 33 33 34 34 34 34 35 35 35 35 39 39 39 39 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 49 49 49 49 53 53 53 53 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="187">11 15 11 15 11 15 11 15 6 10 6 10 6 10 6 10 5 19 5 19 5 19 5 19 32 40 32 40 32 40 49 53 49 53 49 53 49 53 49 53 4 21 4 21 18 30 18 30 5 22 5 22 6 18 6 18 7 17 7 17 1 19 1 19 8 23 8 23 1 10 1 10 9 24 9 24 10 25 10 25 11 17 11 17 12 16 12 16 1 6 1 6 13 26 13 26 1 15 1 15 14 27 14 27 15 28 15 28 16 29 16 29 1 11 1 11 2 30 2 30 33 41 33 41 39 47 39 47 34 42 34 42 35 39 35 39 36 43 36 43 38 40 38 40 37 44 37 44 38 45 38 45 39 46 39 46 34 40 34 40 31 47 31 47 50 54 50 54 52 58 52 58 51 55 51 55 52 56 52 56 53 57 53 57 48 58 48</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="187">-1.3715 -179.5033 -1.3648 -179.4967 -140.2033 41.6649 92.1476 -85.9843 -179.548 1.0749 0.4563 -178.9208 -98.5093 82.1136 91.5766 -87.8005 -1.4467 -179.8272 -1.4401 -179.8205 134.7803 -43.6002 -94.2449 87.3746 29.8131 -145.6103 -41.1343 143.4423 -125.0752 59.5014 71.2579 -122.5221 -77.1539 89.0661 61.4944 -110.9747 132.6966 -39.7726 -155.8264 31.7045 0.2717 -179.7404 -179.868 0.1199 -0.1513 179.8241 179.9863 -0.0383 -0.0899 -179.9506 179.9221 0.0615 179.4862 -0.2295 -0.6546 179.6297 -1.7263 178.5196 178.0037 -1.7503 -178.0886 0.3551 2.1761 -179.3802 -179.8283 0.0597 -0.0873 179.8006 0.4754 179.8467 -179.2846 0.0867 0.0665 -179.9167 -179.8226 0.1942 -0.0454 -179.9074 179.9378 0.0758 -179.9576 0.0435 -0.0971 179.904 -0.6673 179.4407 179.3316 -0.5604 179.306 -0.0644 -0.6929 179.9367 -179.6696 0.3136 0.2167 -179.8002 1.5096 179.7091 -178.3847 -0.1852 -0.0578 179.9505 179.9589 -0.0328 -0.1216 179.9938 179.87 -0.0146 0.1591 -179.6996 -179.9545 0.1868 178.0975 -0.0056 -2.0373 179.8597 178.1911 -1.7855 -0.163 179.8604 -175.3336 4.6753 0.0057 -179.9855 175.6516 -4.0803 -0.0506 -179.7825 0.1518 179.9454 -179.8576 -0.064 179.6129 -0.2551 -0.1806 179.9513 -179.8288 0.105 0.0376 179.9713 179.8933 0.2098 0.0188 -179.6647 -0.0571 179.926 -179.9897 -0.0066 0.019 179.9877 -179.9642 0.0044 0.0382 179.9623 -179.9303 -0.0061 -0.0566 179.6138 -179.9822 -0.3118 -0.0612 179.6634 -179.7381 -0.0136 -172.9774 6.8836 -0.1041 179.7569 172.45 -7.342 0.0057 -179.7862 0.1771 -179.9501 -179.6772 0.1955 -0.1487 179.7825 179.9807 -0.0881 0.0578 179.9326 -179.8734 0.0013 0.0156 179.7984 -179.8613</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="187">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l301">
<module cmlx:templateRef="l301.basis2">
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="23">20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 47 54 55 56 57 58</array>
<scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
</module>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="29">2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 32 33 34 35 36 37 38 39 40 49 50 51 52 53</array>
<scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d)</scalar>
</module>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
<scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.1950000000e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
</module>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="5">16 17 18 31 48</array>
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
</module>
<module cmlx:templateRef="pseudopot">
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">25</scalar>
<scalar dataType="xsd:integer" dictRef="x:valelectrons">15</scalar>
<module cmlx:templateRef="header">
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="3">1 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="3">357.3914469 64.6477389 16.0960833</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="3">-10.00000000 -60.29902870 -10.42178340</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="3">0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">107.4127215 111.4958973 46.5568346 8.3688135 7.7237489</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
<module cmlx:templateRef="params">
<scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
<array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
<array dataType="xsd:double" dictRef="cc:basisexponent" size="5">80.0415103 105.6043646 40.8300466 8.0098457 7.3390928</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510</array>
<array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
</module>
</module>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
</module>
<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>
<module cmlx:templateRef="erniedeleted">
<list cmlx:templateRef="deleted">
<list>
<scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:ernietotal">513</scalar>
</list>
</list>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.900000  0.900000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
<module cmlx:templateRef="natoms">
<list cmlx:templateRef="natoms">
<list>
<scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C29H23MnN5(2+,6)</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="2" id="mol.l202.orient" spinMultiplicity="6">
<atomArray>
<atom elementType="Mn" id="a1" x3="0.397623" y3="-0.000979" z3="-0.787804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.354148" y3="4.547303" z3="-0.431002">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.844592" y3="4.77838" z3="0.851925">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="1.208087" y3="3.694752" z3="1.652132">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="1.070434" y3="2.396088" z3="1.143976">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="1.426572" y3="1.182208" z3="1.921769">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="1.991577" y3="1.222501" z3="3.20132">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="2.278021" y3="0.016299" z3="3.842991">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="1.992247" y3="-1.192379" z3="3.213328">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="1.42422" y3="-1.163172" z3="1.933724">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="1.071859" y3="-2.386183" z3="1.162287">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="1.200238" y3="-3.675997" z3="1.684732">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="0.840237" y3="-4.769347" z3="0.896609">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="0.35645" y3="-4.550339" z3="-0.394806">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="0.255459" y3="-3.23446" z3="-0.846106">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a16" x3="0.600373" y3="-2.179386" z3="-0.090201">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a17" x3="1.161686" y3="0.005191" z3="1.317037">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a18" x3="0.591884" y3="2.177488" z3="-0.105877">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="0.243597" y3="3.228998" z3="-0.870613">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.05973" y3="5.360875" z3="-1.084211">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="0.944946" y3="5.788349" z3="1.231912">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="1.587571" y3="3.85917" z3="2.651397">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="2.213846" y3="2.162947" z3="3.689669">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="2.718556" y3="0.021315" z3="4.832711">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="2.212815" y3="-2.130921" z3="3.709206">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="1.574224" y3="-3.835665" z3="2.691809">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="0.935734" y3="-5.777256" z3="1.289032">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="0.066153" y3="-5.372847" z3="-1.037619">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-0.11765" y3="-3.008862" z3="-1.839728">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-0.133464" y3="2.992606" z3="-1.85852">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a31" x3="-1.855206" y3="-0.005855" z3="-0.313537">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-2.256488" y3="-0.013598" z3="0.999257">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</atom>
<atom elementType="C" id="a34" x3="-4.592751" y3="-0.004997" z3="0.383185">
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</property>
</atom>
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</atom>
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</atom>
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<atom elementType="C" id="a38" x3="-5.152102" y3="0.009839" z3="-2.021789">
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</atom>
</atomArray>
<bondArray>
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<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a20" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a18" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a17" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a23" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a24" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a25" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
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<bond atomRefs2="a11 a12" order="S"/>
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<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a26" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a29" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a19 a30" order="S"/>
<bond atomRefs2="a31 a32" order="S"/>
<bond atomRefs2="a31 a40" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a32 a41" order="S"/>
<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a33 a42" order="S"/>
<bond atomRefs2="a34 a39" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a35 a36" order="S"/>
<bond atomRefs2="a35 a43" order="S"/>
<bond atomRefs2="a36 a37" order="S"/>
<bond atomRefs2="a36 a44" order="S"/>
<bond atomRefs2="a37 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a40" order="S"/>
<bond atomRefs2="a40 a47" order="S"/>
<bond atomRefs2="a48 a49" order="S"/>
<bond atomRefs2="a48 a53" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a54" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
<bond atomRefs2="a50 a55" order="S"/>
<bond atomRefs2="a51 a52" order="S"/>
<bond atomRefs2="a51 a56" order="S"/>
<bond atomRefs2="a52 a53" order="S"/>
<bond atomRefs2="a52 a57" order="S"/>
<bond atomRefs2="a53 a58" order="S"/>
</bondArray>
<formula concise="C29H23MnN5"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">473.28184899999974</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C15H11N3.C9H7N.C5H5N.Mn/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-5-3-1;/h1-11H;1-7H;1-5H;">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;/rA:58MnC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2N2N2C3HHHHHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s6s10;s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1397171 0.0870058 0.0760747</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">6-A.</scalar>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">5.1583 -0.0134 -0.8488</array>
<scalar dataType="xsd:double" dictRef="x:dipole">5.2277</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.1193 -117.8991 -136.7357</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1984 5.3776 0.3603</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1321 5.3522 -13.4843 0.1984 5.3776 0.3603</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-103.6165 0.3208 63.1640 117.4530 1.7055 -94.8451 78.0585 -2.7584 26.4856 2.8196</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8321.2544 -3880.6380 -3196.7267 6.9412 -370.7738 3.3255 -1.7948 278.3105 6.6794 -2933.3817 -1849.8834 -1312.3595 5.0177 84.0133 -10.4850</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C29H23MnN5(2+,6)</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="2" id="mol.l202.orient" spinMultiplicity="6">
<atomArray>
<atom elementType="Mn" id="a1" x3="0.13601" y3="0.05279" z3="-0.011882">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.345223" y3="4.611336" z3="0.171675">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="1.539612" y3="4.861071" z3="0.847444">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="2.332798" y3="3.787712" z3="1.253509">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="1.909398" y3="2.483268" z3="0.974248">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="2.691783" y3="1.278509" z3="1.35712">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="3.935458" y3="1.340623" z3="1.998364">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="4.586054" y3="0.148233" z3="2.309474">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="3.997771" y3="-1.071493" z3="1.980922">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="2.752656" y3="-1.064555" z3="1.339844">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="2.031241" y3="-2.301865" z3="0.943395">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="2.539389" y3="-3.587432" z3="1.16382">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="1.794023" y3="-4.692259" z3="0.751072">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="0.56102" y3="-4.492217" z3="0.130302">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="0.118966" y3="-3.182715" z3="-0.051479">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a16" x3="0.831723" y3="-2.114798" z3="0.342835">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a17" x3="2.129068" y3="0.093915" z3="1.042021">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a18" x3="0.744589" y3="2.247057" z3="0.322908">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-0.01295" y3="3.285688" z3="-0.067407">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-0.298029" y3="5.417227" z3="-0.162294">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="1.854362" y3="5.877678" z3="1.058067">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="3.261758" y3="3.97062" z3="1.779639">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="4.390561" y3="2.290303" z3="2.249401">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="5.549446" y3="0.169384" z3="2.807202">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="4.499311" y3="-2.000184" z3="2.222262">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="3.497753" y3="-3.73204" z3="1.647409">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="2.17521" y3="-5.694776" z3="0.914373">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="-0.048302" y3="-5.323615" z3="-0.205029">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-0.835164" y3="-2.973069" z3="-0.524573">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-0.932968" y3="3.035487" z3="-0.58636">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a31" x3="-2.053938" y3="-0.218705" z3="0.497338">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-2.535056" y3="-1.138748" z3="1.394443">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="-3.878476" y3="-1.335066" z3="1.606049">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-4.828459" y3="-0.570273" z3="0.877743">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-6.232919" y3="-0.713144" z3="1.027232">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="-7.088859" y3="0.068428" z3="0.277007">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="-6.588334" y3="1.021692" z3="-0.648552">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="-5.229477" y3="1.184291" z3="-0.815657">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a39" x3="-4.326676" y3="0.391687" z3="-0.056792">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="-2.923659" y3="0.512767" z3="-0.195367">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-1.786156" y3="-1.70817" z3="1.932853">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-4.212692" y3="-2.075279" z3="2.325703">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-6.618853" y3="-1.441356" z3="1.734072">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-8.162616" y3="-0.04376" z3="0.392468">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-7.284705" y3="1.622282" z3="-1.225074">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-4.832925" y3="1.909271" z3="-1.520534">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-2.511105" y3="1.229859" z3="-0.900316">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a48" x3="1.087604" y3="0.017683" z3="-2.09518">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a49" x3="0.621855" y3="-0.883228" z3="-2.986992">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a50" x3="1.217248" y3="-1.090759" z3="-4.228558">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a51" x3="2.34517" y3="-0.339605" z3="-4.566089">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a52" x3="2.832189" y3="0.593365" z3="-3.648297">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a53" x3="2.176756" y3="0.741038" z3="-2.428316">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="-0.25291" y3="-1.449448" z3="-2.683345">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="0.803305" y3="-1.826357" z3="-4.909145">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="2.835393" y3="-0.47909" z3="-5.524213">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a57" x3="3.705444" y3="1.197894" z3="-3.866764">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a58" x3="2.527811" y3="1.453229" z3="-1.689157">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a2 a20" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a18" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a17" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a23" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a24" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a25" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a17" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a26" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a29" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a19 a30" order="S"/>
<bond atomRefs2="a31 a32" order="S"/>
<bond atomRefs2="a31 a40" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a32 a41" order="S"/>
<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a33 a42" order="S"/>
<bond atomRefs2="a34 a39" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a35 a36" order="S"/>
<bond atomRefs2="a35 a43" order="S"/>
<bond atomRefs2="a36 a37" order="S"/>
<bond atomRefs2="a36 a44" order="S"/>
<bond atomRefs2="a37 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a40" order="S"/>
<bond atomRefs2="a40 a47" order="S"/>
<bond atomRefs2="a48 a49" order="S"/>
<bond atomRefs2="a48 a53" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a54" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
<bond atomRefs2="a50 a55" order="S"/>
<bond atomRefs2="a51 a52" order="S"/>
<bond atomRefs2="a51 a56" order="S"/>
<bond atomRefs2="a52 a53" order="S"/>
<bond atomRefs2="a52 a57" order="S"/>
<bond atomRefs2="a53 a58" order="S"/>
</bondArray>
<formula concise="C29H23MnN5"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">473.28184899999974</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C15H11N3.C9H7N.C5H5N.Mn/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-5-3-1;/h1-11H;1-7H;1-5H;">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;/rA:58MnC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2N2N2C3HHHHHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s6s10;s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1378466 0.0839101 0.0728496</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= 640 643 648 655 656 MxSgAt= 58 MxSgA2= 58.</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</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= 24090 NPrTT= 132024 LenC2= 18109 LenP2D= 54759.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 640 RedAO= T EigKep= 3.64D-04 NBF= 640</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 640 1.00D-06 EigRej= -1.00D+00 NBFU= 640</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= 649 651 651 654 654 MxSgAt= 58 MxSgA2= 58.</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">open</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">-1494.25647450756</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1495.29229037708</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.035815869514</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1487.18179861801</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">8.110491759070</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.44114108401</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.259342466005</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.45112892562</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009987841604</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.53409326783</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082964342216</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61798376712</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083890499292</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61866499148</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000681224355</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61933484001</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000669848529</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61936881169</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033971681</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938402621</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015214519</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938576120</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001734996</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938638423</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000623029</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938666661</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282377</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938674943</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082819</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938678741</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037978</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938679793</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010519</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938680085</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002922</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938680162</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000776</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938680171</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.61938680726</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005554</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">-1496.61938681</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
</list>
</list>
<module cmlx:templateRef="ssquared">
<list cmlx:templateRef="ssquared">
<scalar dataType="xsd:double" dictRef="g:ssquared">8.7536</scalar>
</list>
</module>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.439855918370e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.077155870699e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">4.156477277784e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=     1421274 IEndB=     1421274 NGot= 13421772800 MDV= 13420817471</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420817471 LenY= 13420355751</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l601.fermi">
<list cmlx:templateRef="fermi.atom">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:string" dictRef="x:elementType" size="58">Mn C C C C C C C C C C C C C C N N N C H H H H H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H</array>
<array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">55 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00003 0.00170 0.00086 0.00010 -0.00003 0.00022 0.00067 0.00142 0.00069 0.00025 -0.00009 0.00011 0.00085 0.00173 0.00278 0.04630 0.05417 0.04660 0.00288 0.00019 -0.00009 0.00025 0.00032 -0.00015 0.00033 0.00025 -0.00009 0.00018 0.00061 0.00059 0.03321 0.00076 0.00006 0.00047 -0.00031 0.00042 -0.00020 0.00052 0.00164 0.00429 0.00020 0.00013 0.00003 -0.00005 0.00004 -0.00004 0.00050 0.03156 0.00203 0.00048 0.00087 0.00037 0.00175 0.00027 0.00015 -0.00010 0.00015 0.00025</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00616 0.38157 0.19425 0.02312 -0.00599 0.04971 0.15140 0.32033 0.15455 0.05621 -0.02037 0.02458 0.19037 0.38799 0.62480 2.99179 3.50081 3.01142 0.64699 0.16650 -0.07808 0.22433 0.28852 -0.13563 0.29222 0.22628 -0.07617 0.16364 0.54147 0.52879 2.14611 0.17197 0.01386 0.10515 -0.07008 0.09342 -0.04443 0.11596 0.36960 0.96489 0.18237 0.11368 0.02394 -0.04036 0.03590 -0.03218 0.44914 2.03913 0.45594 0.10819 0.19586 0.08344 0.39397 0.24166 0.13220 -0.08970 0.13837 0.22003</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00220 0.13615 0.06931 0.00825 -0.00214 0.01774 0.05402 0.11430 0.05515 0.02006 -0.00727 0.00877 0.06793 0.13844 0.22295 1.06754 1.24918 1.07455 0.23086 0.05941 -0.02786 0.08005 0.10295 -0.04840 0.10427 0.08074 -0.02718 0.05839 0.19321 0.18869 0.76579 0.06136 0.00495 0.03752 -0.02501 0.03333 -0.01586 0.04138 0.13188 0.34430 0.06508 0.04056 0.00854 -0.01440 0.01281 -0.01148 0.16027 0.72761 0.16269 0.03860 0.06989 0.02977 0.14058 0.08623 0.04717 -0.03201 0.04937 0.07851</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00206 0.12728 0.06479 0.00771 -0.00200 0.01658 0.05050 0.10685 0.05155 0.01875 -0.00679 0.00820 0.06350 0.12942 0.20841 0.99795 1.16775 1.00450 0.21581 0.05554 -0.02605 0.07483 0.09624 -0.04524 0.09747 0.07548 -0.02541 0.05458 0.18061 0.17639 0.71587 0.05736 0.00462 0.03507 -0.02338 0.03116 -0.01482 0.03868 0.12329 0.32185 0.06083 0.03792 0.00799 -0.01346 0.01197 -0.01074 0.14982 0.68018 0.15208 0.03609 0.06533 0.02783 0.13141 0.08061 0.04410 -0.02992 0.04615 0.07340</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">0.007075 -0.010360 -0.002033 -0.008880 -0.018879 -0.013720 -0.007070 0.001767 -0.007068 -0.013648 -0.019000 -0.008849 -0.002091 -0.010299 -0.018892 -0.083085 -0.058141 -0.083611 -0.018839 -0.004843 -0.003191 -0.004335 -0.003407 -0.001818 -0.003407 -0.004338 -0.003183 -0.004825 -0.020133 -0.020114 0.138333 0.021292 0.012360 0.008858 0.005670 0.002541 0.005037 0.006405 0.018308 0.039220 0.001557 0.004506 0.003363 0.002635 0.002888 0.005947 0.028791 0.107284 0.023733 0.011816 0.007034 0.012252 0.025289 0.008403 0.005211 0.005176 0.005651 0.011057</array>
<array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">0.029028 0.018267 0.007400 0.009630 0.012850 -0.010154 -0.006150 -0.009562 -0.006236 -0.010489 0.012527 0.009402 0.007346 0.018135 0.041408 0.140676 -0.095455 0.142807 0.041375 0.009493 0.005534 0.003050 -0.002296 -0.003747 -0.002372 0.002922 0.005453 0.009468 0.033984 0.033738 -0.075165 -0.020202 -0.010593 -0.002996 -0.004184 0.000628 -0.003540 -0.002074 -0.010196 -0.016311 -0.023647 -0.004961 -0.002055 -0.001251 -0.001578 -0.004048 -0.022291 -0.069893 -0.013904 -0.005602 -0.008293 -0.005609 -0.014026 0.006464 -0.002342 -0.003444 -0.002426 0.005906</array>
<array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">-0.036103 -0.007907 -0.005367 -0.000750 0.006029 0.023874 0.013220 0.007795 0.013304 0.024138 0.006473 -0.000553 -0.005255 -0.007836 -0.022516 -0.057591 0.153596 -0.059196 -0.022536 -0.004650 -0.002343 0.001286 0.005703 0.005565 0.005779 0.001416 -0.002270 -0.004643 -0.013850 -0.013624 -0.063168 -0.001090 -0.001767 -0.005862 -0.001486 -0.003169 -0.001497 -0.004331 -0.008112 -0.022908 0.022091 0.000456 -0.001308 -0.001383 -0.001309 -0.001899 -0.006500 -0.037391 -0.009829 -0.006213 0.001259 -0.006643 -0.011263 -0.014867 -0.002868 -0.001732 -0.003224 -0.016963</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.000414 0.000467 0.001693 0.003281 0.010141 0.010231 0.002403 0.000006 -0.002324 -0.010085 -0.010106 -0.003185 -0.001686 -0.000444 0.003708 -0.020819 0.000387 0.021216 -0.003958 -0.000923 0.000842 0.002369 0.002074 0.000015 -0.002034 -0.002313 -0.000817 0.000906 0.009557 -0.009866 0.000129 0.000221 0.000055 0.000016 -0.000000 0.000001 -0.000013 -0.000009 -0.000018 -0.000131 0.000263 0.000041 0.000008 -0.000001 -0.000010 -0.000034 -0.000126 -0.000208 -0.021471 -0.005227 -0.000236 0.005239 0.021153 -0.029252 -0.004795 -0.000065 0.004761 0.029724</array>
<array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.014567 0.001197 -0.001731 0.002979 0.009354 0.016600 0.009667 0.002600 0.009712 0.016530 0.009409 0.002926 -0.001620 0.001151 -0.001161 0.007289 0.105100 0.007360 -0.001248 0.000169 0.000214 0.002245 0.004443 0.003745 0.004452 0.002232 0.000219 0.000158 0.003929 0.004131 -0.042925 -0.030631 -0.010111 -0.003749 -0.001708 -0.000384 0.000791 0.002870 0.000149 0.010652 -0.033055 -0.006972 -0.001941 -0.000375 0.000924 0.004364 0.026607 -0.080687 -0.017960 -0.010044 -0.003270 -0.009458 -0.015991 -0.015728 -0.004556 -0.003398 -0.004161 -0.013138</array>
<array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.000261 0.003042 0.005163 0.011076 0.029214 0.023388 0.005904 0.000067 -0.005737 -0.023115 -0.029127 -0.011167 -0.005266 -0.003252 0.002825 -0.077707 0.000884 0.076471 -0.003355 -0.000832 0.003135 0.006929 0.005116 0.000038 -0.005049 -0.006935 -0.003197 0.000707 0.019491 -0.019863 -0.000047 -0.000101 -0.000054 0.000016 -0.000017 0.000021 -0.000013 0.000022 -0.000012 -0.000007 -0.000359 -0.000032 -0.000003 0.000001 -0.000002 -0.000016 -0.000082 0.000295 0.008025 0.002479 -0.000393 -0.001898 -0.007425 0.014520 0.002176 0.000007 -0.001872 -0.011370</array>
</list>
</module>
<module cmlx:templateRef="l601.anisospin">
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2924 0.0019 0.9563 0.956 -0.027 -0.2923 0.0253 0.9996 -0.0097</matrix>
<vector3 dictRef="g:coupling.au">-0.0406 0.0115 0.029</vector3>
<vector3 dictRef="g:coupling.mhz">-5.351 1.52 3.832</vector3>
<vector3 dictRef="g:coupling.g">-1.909 0.542 1.367</vector3>
<vector3 dictRef="g:coupling.ten">-1.785 0.507 1.278</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">Mn</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">55</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9168 0.0269 -0.3985 0.3988 -0.1135 0.91 0.0207 0.9932 0.1148</matrix>
<vector3 dictRef="g:coupling.au">-0.0109 -0.0078 0.0186</vector3>
<vector3 dictRef="g:coupling.mhz">-1.458 -1.042 2.5</vector3>
<vector3 dictRef="g:coupling.g">-0.52 -0.372 0.892</vector3>
<vector3 dictRef="g:coupling.ten">-0.486 -0.347 0.834</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.348 -0.332 0.8767 0.933 0.0312 -0.3585 0.0917 0.9428 0.3206</matrix>
<vector3 dictRef="g:coupling.au">-0.008 -0.0013 0.0093</vector3>
<vector3 dictRef="g:coupling.mhz">-1.075 -0.176 1.251</vector3>
<vector3 dictRef="g:coupling.g">-0.383 -0.063 0.446</vector3>
<vector3 dictRef="g:coupling.ten">-0.358 -0.059 0.417</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9291 0.0516 -0.3661 0.3313 -0.5556 0.7625 0.1641 0.8298 0.5334</matrix>
<vector3 dictRef="g:coupling.au">-0.0099 -0.0075 0.0174</vector3>
<vector3 dictRef="g:coupling.mhz">-1.325 -1.01 2.335</vector3>
<vector3 dictRef="g:coupling.g">-0.473 -0.36 0.833</vector3>
<vector3 dictRef="g:coupling.ten">-0.442 -0.337 0.779</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9688 -0.0874 -0.232 0.1121 -0.6801 0.7245 0.2211 0.7279 0.649</matrix>
<vector3 dictRef="g:coupling.au">-0.022 -0.0199 0.042</vector3>
<vector3 dictRef="g:coupling.mhz">-2.957 -2.677 5.633</vector3>
<vector3 dictRef="g:coupling.g">-1.055 -0.955 2.01</vector3>
<vector3 dictRef="g:coupling.ten">-0.986 -0.893 1.879</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4854 0.8387 -0.2468 0.8109 0.3263 -0.4858 0.3269 0.4359 0.8385</matrix>
<vector3 dictRef="g:coupling.au">-0.023 -0.0195 0.0425</vector3>
<vector3 dictRef="g:coupling.mhz">-3.081 -2.623 5.704</vector3>
<vector3 dictRef="g:coupling.g">-1.099 -0.936 2.035</vector3>
<vector3 dictRef="g:coupling.ten">-1.028 -0.875 1.903</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9293 -0.0113 -0.3691 -0.0815 0.9686 -0.2348 0.3602 0.2483 0.8992</matrix>
<vector3 dictRef="g:coupling.au">-0.0109 -0.0078 0.0187</vector3>
<vector3 dictRef="g:coupling.mhz">-1.468 -1.044 2.512</vector3>
<vector3 dictRef="g:coupling.g">-0.524 -0.373 0.896</vector3>
<vector3 dictRef="g:coupling.ten">-0.49 -0.348 0.838</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">4.0E-4 1.0 -0.0039 0.9373 -0.0017 -0.3484 0.3484 0.0036 0.9373</matrix>
<vector3 dictRef="g:coupling.au">-0.0096 8.0E-4 0.0088</vector3>
<vector3 dictRef="g:coupling.mhz">-1.283 0.107 1.176</vector3>
<vector3 dictRef="g:coupling.g">-0.458 0.038 0.42</vector3>
<vector3 dictRef="g:coupling.ten">-0.428 0.036 0.392</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9289 0.0074 -0.3701 0.0824 0.9706 0.2262 0.3609 -0.2407 0.901</matrix>
<vector3 dictRef="g:coupling.au">-0.011 -0.0078 0.0187</vector3>
<vector3 dictRef="g:coupling.mhz">-1.47 -1.043 2.513</vector3>
<vector3 dictRef="g:coupling.g">-0.525 -0.372 0.897</vector3>
<vector3 dictRef="g:coupling.ten">-0.49 -0.348 0.838</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4757 0.8441 0.2474 0.817 -0.3198 -0.4799 0.3259 -0.4304 0.8417</matrix>
<vector3 dictRef="g:coupling.au">-0.0229 -0.0194 0.0424</vector3>
<vector3 dictRef="g:coupling.mhz">-3.079 -2.605 5.684</vector3>
<vector3 dictRef="g:coupling.g">-1.099 -0.929 2.028</vector3>
<vector3 dictRef="g:coupling.ten">-1.027 -0.869 1.896</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9712 0.1025 -0.215 0.0886 0.6823 0.7257 -0.2211 0.7238 -0.6536</matrix>
<vector3 dictRef="g:coupling.au">-0.0221 -0.0198 0.0419</vector3>
<vector3 dictRef="g:coupling.mhz">-2.972 -2.652 5.624</vector3>
<vector3 dictRef="g:coupling.g">-1.061 -0.946 2.007</vector3>
<vector3 dictRef="g:coupling.ten">-0.991 -0.885 1.876</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.93 -0.0569 -0.3632 0.3306 0.5617 0.7584 -0.1608 0.8254 -0.5412</matrix>
<vector3 dictRef="g:coupling.au">-0.0098 -0.0075 0.0173</vector3>
<vector3 dictRef="g:coupling.mhz">-1.315 -1.013 2.328</vector3>
<vector3 dictRef="g:coupling.g">-0.469 -0.361 0.831</vector3>
<vector3 dictRef="g:coupling.ten">-0.438 -0.338 0.776</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3414 0.3398 0.8763 0.9354 -0.0316 -0.3521 -0.092 0.94 -0.3286</matrix>
<vector3 dictRef="g:coupling.au">-0.0079 -0.0014 0.0094</vector3>
<vector3 dictRef="g:coupling.mhz">-1.064 -0.191 1.255</vector3>
<vector3 dictRef="g:coupling.g">-0.38 -0.068 0.448</vector3>
<vector3 dictRef="g:coupling.ten">-0.355 -0.064 0.419</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9191 -0.0301 -0.3929 0.3936 0.1211 0.9113 -0.0202 0.9922 -0.1232</matrix>
<vector3 dictRef="g:coupling.au">-0.0108 -0.0078 0.0185</vector3>
<vector3 dictRef="g:coupling.mhz">-1.446 -1.043 2.489</vector3>
<vector3 dictRef="g:coupling.g">-0.516 -0.372 0.888</vector3>
<vector3 dictRef="g:coupling.ten">-0.482 -0.348 0.83</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3154 -0.0596 0.9471 0.9471 -0.0435 -0.3181 0.0602 0.9973 0.0428</matrix>
<vector3 dictRef="g:coupling.au">-0.0231 -0.0187 0.0418</vector3>
<vector3 dictRef="g:coupling.mhz">-3.097 -2.506 5.603</vector3>
<vector3 dictRef="g:coupling.g">-1.105 -0.894 1.999</vector3>
<vector3 dictRef="g:coupling.ten">-1.033 -0.836 1.869</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9841 0.0305 -0.1751 0.155 0.3352 0.9293 -0.087 0.9417 -0.3251</matrix>
<vector3 dictRef="g:coupling.au">-0.085 -0.0844 0.1694</vector3>
<vector3 dictRef="g:coupling.mhz">-3.279 -3.255 6.535</vector3>
<vector3 dictRef="g:coupling.g">-1.17 -1.162 2.332</vector3>
<vector3 dictRef="g:coupling.ten">-1.094 -1.086 2.18</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9246 -0.0036 -0.381 0.002 1.0 -0.0044 0.381 0.0033 0.9246</matrix>
<vector3 dictRef="g:coupling.au">-0.1015 -0.0955 0.1969</vector3>
<vector3 dictRef="g:coupling.mhz">-3.913 -3.682 7.594</vector3>
<vector3 dictRef="g:coupling.g">-1.396 -1.314 2.71</vector3>
<vector3 dictRef="g:coupling.ten">-1.305 -1.228 2.533</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9582 0.0067 -0.2859 0.2721 -0.3291 0.9042 0.088 0.9443 0.3172</matrix>
<vector3 dictRef="g:coupling.au">-0.0857 -0.0848 0.1705</vector3>
<vector3 dictRef="g:coupling.mhz">-3.304 -3.271 6.575</vector3>
<vector3 dictRef="g:coupling.g">-1.179 -1.167 2.346</vector3>
<vector3 dictRef="g:coupling.ten">-1.102 -1.091 2.193</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3306 0.0691 0.9412 0.9416 0.0435 -0.3339 -0.064 0.9967 -0.0507</matrix>
<vector3 dictRef="g:coupling.au">-0.0232 -0.0186 0.0418</vector3>
<vector3 dictRef="g:coupling.mhz">-3.116 -2.493 5.609</vector3>
<vector3 dictRef="g:coupling.g">-1.112 -0.89 2.001</vector3>
<vector3 dictRef="g:coupling.ten">-1.039 -0.832 1.871</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9101 0.0344 -0.413 0.4094 0.0802 0.9088 -0.0643 0.9962 -0.0589</matrix>
<vector3 dictRef="g:coupling.au">-0.005 -0.0046 0.0096</vector3>
<vector3 dictRef="g:coupling.mhz">-2.644 -2.48 5.123</vector3>
<vector3 dictRef="g:coupling.g">-0.943 -0.885 1.828</vector3>
<vector3 dictRef="g:coupling.ten">-0.882 -0.827 1.709</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3495 -0.3372 0.8742 0.9329 0.0385 -0.3581 0.0871 0.9406 0.328</matrix>
<vector3 dictRef="g:coupling.au">-0.0035 -0.0032 0.0067</vector3>
<vector3 dictRef="g:coupling.mhz">-1.85 -1.728 3.577</vector3>
<vector3 dictRef="g:coupling.g">-0.66 -0.617 1.277</vector3>
<vector3 dictRef="g:coupling.ten">-0.617 -0.576 1.193</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9127 0.0758 -0.4015 -0.3422 0.6789 -0.6496 0.2233 0.7303 0.6456</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0048 0.0099</vector3>
<vector3 dictRef="g:coupling.mhz">-2.735 -2.547 5.282</vector3>
<vector3 dictRef="g:coupling.g">-0.976 -0.909 1.885</vector3>
<vector3 dictRef="g:coupling.ten">-0.912 -0.85 1.762</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9238 0.0143 -0.3827 -0.1689 0.9121 -0.3737 0.3437 0.4098 0.8449</matrix>
<vector3 dictRef="g:coupling.au">-0.0052 -0.0048 0.01</vector3>
<vector3 dictRef="g:coupling.mhz">-2.783 -2.548 5.331</vector3>
<vector3 dictRef="g:coupling.g">-0.993 -0.909 1.902</vector3>
<vector3 dictRef="g:coupling.ten">-0.928 -0.85 1.778</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">4.0E-4 1.0 -0.0042 0.9225 -0.002 -0.386 0.386 0.0038 0.9225</matrix>
<vector3 dictRef="g:coupling.au">-0.0037 -0.0034 0.0071</vector3>
<vector3 dictRef="g:coupling.mhz">-1.999 -1.806 3.805</vector3>
<vector3 dictRef="g:coupling.g">-0.713 -0.645 1.358</vector3>
<vector3 dictRef="g:coupling.ten">-0.667 -0.602 1.269</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9233 -0.0209 -0.3836 0.1724 0.9149 0.3651 0.3433 -0.4032 0.8483</matrix>
<vector3 dictRef="g:coupling.au">-0.0052 -0.0048 0.01</vector3>
<vector3 dictRef="g:coupling.mhz">-2.78 -2.545 5.325</vector3>
<vector3 dictRef="g:coupling.g">-0.992 -0.908 1.9</vector3>
<vector3 dictRef="g:coupling.ten">-0.927 -0.849 1.776</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9119 -0.0842 -0.4016 0.3461 0.6838 0.6424 -0.2205 0.7248 -0.6527</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0048 0.0099</vector3>
<vector3 dictRef="g:coupling.mhz">-2.725 -2.542 5.267</vector3>
<vector3 dictRef="g:coupling.g">-0.972 -0.907 1.879</vector3>
<vector3 dictRef="g:coupling.ten">-0.909 -0.848 1.757</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3432 0.3453 0.8735 0.9354 -0.0412 -0.3512 -0.0852 0.9376 -0.3371</matrix>
<vector3 dictRef="g:coupling.au">-0.0034 -0.0032 0.0067</vector3>
<vector3 dictRef="g:coupling.mhz">-1.839 -1.723 3.562</vector3>
<vector3 dictRef="g:coupling.g">-0.656 -0.615 1.271</vector3>
<vector3 dictRef="g:coupling.ten">-0.614 -0.575 1.188</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9123 -0.0374 -0.4079 0.4047 -0.0717 0.9116 0.0633 0.9967 0.0503</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0046 0.0096</vector3>
<vector3 dictRef="g:coupling.mhz">-2.632 -2.47 5.102</vector3>
<vector3 dictRef="g:coupling.g">-0.939 -0.881 1.82</vector3>
<vector3 dictRef="g:coupling.ten">-0.878 -0.824 1.702</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9174 -0.0182 -0.3976 0.3635 -0.3691 0.8554 0.1623 0.9292 0.332</matrix>
<vector3 dictRef="g:coupling.au">-0.022 -0.0206 0.0426</vector3>
<vector3 dictRef="g:coupling.mhz">-11.752 -10.987 22.739</vector3>
<vector3 dictRef="g:coupling.g">-4.193 -3.92 8.114</vector3>
<vector3 dictRef="g:coupling.ten">-3.92 -3.665 7.585</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9175 0.0208 -0.3971 0.3607 0.377 0.8531 -0.1675 0.926 -0.3384</matrix>
<vector3 dictRef="g:coupling.au">-0.0221 -0.0207 0.0428</vector3>
<vector3 dictRef="g:coupling.mhz">-11.806 -11.02 22.826</vector3>
<vector3 dictRef="g:coupling.g">-4.213 -3.932 8.145</vector3>
<vector3 dictRef="g:coupling.ten">-3.938 -3.676 7.614</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">7.0E-4 1.0 0.0062 0.2 -0.0062 0.9798 0.9798 6.0E-4 -0.2</matrix>
<vector3 dictRef="g:coupling.au">-0.0752 -0.0719 0.1471</vector3>
<vector3 dictRef="g:coupling.mhz">-2.899 -2.774 5.673</vector3>
<vector3 dictRef="g:coupling.g">-1.034 -0.99 2.024</vector3>
<vector3 dictRef="g:coupling.ten">-0.967 -0.925 1.892</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.573 -0.0191 0.8193 0.0078 0.9998 0.0178 0.8195 0.0038 -0.5731</matrix>
<vector3 dictRef="g:coupling.au">-0.0225 -0.0202 0.0427</vector3>
<vector3 dictRef="g:coupling.mhz">-3.021 -2.711 5.732</vector3>
<vector3 dictRef="g:coupling.g">-1.078 -0.967 2.045</vector3>
<vector3 dictRef="g:coupling.ten">-1.008 -0.904 1.912</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">5.0E-4 1.0 0.0067 0.4622 -0.0062 0.8867 0.8868 0.0026 -0.4622</matrix>
<vector3 dictRef="g:coupling.au">-0.0106 -0.007 0.0176</vector3>
<vector3 dictRef="g:coupling.mhz">-1.421 -0.944 2.366</vector3>
<vector3 dictRef="g:coupling.g">-0.507 -0.337 0.844</vector3>
<vector3 dictRef="g:coupling.ten">-0.474 -0.315 0.789</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2334 -0.0052 0.9724 3.0E-4 1.0 0.0053 0.9724 9.0E-4 -0.2334</matrix>
<vector3 dictRef="g:coupling.au">-0.0068 -0.003 0.0098</vector3>
<vector3 dictRef="g:coupling.mhz">-0.907 -0.402 1.309</vector3>
<vector3 dictRef="g:coupling.g">-0.324 -0.143 0.467</vector3>
<vector3 dictRef="g:coupling.ten">-0.303 -0.134 0.437</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0012 1.0 0.0069 0.2209 -0.007 0.9753 0.9753 4.0E-4 -0.2209</matrix>
<vector3 dictRef="g:coupling.au">-0.0042 -0.0019 0.0061</vector3>
<vector3 dictRef="g:coupling.mhz">-0.561 -0.251 0.813</vector3>
<vector3 dictRef="g:coupling.g">-0.2 -0.09 0.29</vector3>
<vector3 dictRef="g:coupling.ten">-0.187 -0.084 0.271</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0667 -0.0055 0.9978 4.0E-4 1.0 0.0054 0.9978 -0.0 -0.0667</matrix>
<vector3 dictRef="g:coupling.au">-0.0032 6.0E-4 0.0026</vector3>
<vector3 dictRef="g:coupling.mhz">-0.429 0.084 0.344</vector3>
<vector3 dictRef="g:coupling.g">-0.153 0.03 0.123</vector3>
<vector3 dictRef="g:coupling.ten">-0.143 0.028 0.115</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">9.0E-4 1.0 0.0059 -0.1186 -0.0058 0.9929 0.9929 -0.0016 0.1186</matrix>
<vector3 dictRef="g:coupling.au">-0.0035 -0.0016 0.0051</vector3>
<vector3 dictRef="g:coupling.mhz">-0.475 -0.214 0.689</vector3>
<vector3 dictRef="g:coupling.g">-0.17 -0.076 0.246</vector3>
<vector3 dictRef="g:coupling.ten">-0.158 -0.071 0.23</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2431 -0.008 0.97 -0.0016 1.0 0.0079 0.97 -4.0E-4 0.2431</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0021 0.0071</vector3>
<vector3 dictRef="g:coupling.mhz">-0.678 -0.278 0.956</vector3>
<vector3 dictRef="g:coupling.g">-0.242 -0.099 0.341</vector3>
<vector3 dictRef="g:coupling.ten">-0.226 -0.093 0.319</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">6.0E-4 1.0 0.0056 -0.0056 -0.0056 1.0 1.0 -6.0E-4 0.0056</matrix>
<vector3 dictRef="g:coupling.au">-0.0102 -0.0081 0.0183</vector3>
<vector3 dictRef="g:coupling.mhz">-1.368 -1.089 2.457</vector3>
<vector3 dictRef="g:coupling.g">-0.488 -0.388 0.877</vector3>
<vector3 dictRef="g:coupling.ten">-0.456 -0.363 0.82</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1644 -0.0017 0.9864 0.002 1.0 0.0021 0.9864 -0.0023 0.1644</matrix>
<vector3 dictRef="g:coupling.au">-0.0247 -0.0163 0.041</vector3>
<vector3 dictRef="g:coupling.mhz">-3.312 -2.189 5.501</vector3>
<vector3 dictRef="g:coupling.g">-1.182 -0.781 1.963</vector3>
<vector3 dictRef="g:coupling.ten">-1.105 -0.73 1.835</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0031 1.0 0.0056 0.8052 -9.0E-4 0.593 -0.593 -0.0064 0.8052</matrix>
<vector3 dictRef="g:coupling.au">-0.0237 -0.0228 0.0464</vector3>
<vector3 dictRef="g:coupling.mhz">-12.619 -12.159 24.778</vector3>
<vector3 dictRef="g:coupling.g">-4.503 -4.339 8.841</vector3>
<vector3 dictRef="g:coupling.ten">-4.209 -4.056 8.265</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">6.0E-4 1.0 0.0067 0.6005 -0.0057 0.7996 0.7997 0.0035 -0.6004</matrix>
<vector3 dictRef="g:coupling.au">-0.005 -0.0048 0.0097</vector3>
<vector3 dictRef="g:coupling.mhz">-2.647 -2.55 5.197</vector3>
<vector3 dictRef="g:coupling.g">-0.945 -0.91 1.854</vector3>
<vector3 dictRef="g:coupling.ten">-0.883 -0.851 1.734</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">9.0E-4 1.0 0.0069 0.3398 -0.0068 0.9405 0.9405 0.0015 -0.3398</matrix>
<vector3 dictRef="g:coupling.au">-0.0021 -0.002 0.0041</vector3>
<vector3 dictRef="g:coupling.mhz">-1.096 -1.072 2.169</vector3>
<vector3 dictRef="g:coupling.g">-0.391 -0.383 0.774</vector3>
<vector3 dictRef="g:coupling.ten">-0.366 -0.358 0.723</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.092 -0.0057 0.9957 7.0E-4 1.0 0.0056 0.9958 -2.0E-4 -0.092</matrix>
<vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
<vector3 dictRef="g:coupling.mhz">-0.756 -0.668 1.424</vector3>
<vector3 dictRef="g:coupling.g">-0.27 -0.238 0.508</vector3>
<vector3 dictRef="g:coupling.ten">-0.252 -0.223 0.475</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">8.0E-4 1.0 0.0064 -0.2059 -0.006 0.9786 0.9786 -0.0021 0.2059</matrix>
<vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
<vector3 dictRef="g:coupling.mhz">-0.842 -0.802 1.644</vector3>
<vector3 dictRef="g:coupling.g">-0.301 -0.286 0.587</vector3>
<vector3 dictRef="g:coupling.ten">-0.281 -0.268 0.549</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.001 1.0 0.0053 -0.4071 -0.0044 0.9134 0.9134 -0.0031 0.4071</matrix>
<vector3 dictRef="g:coupling.au">-0.004 -0.0038 0.0079</vector3>
<vector3 dictRef="g:coupling.mhz">-2.16 -2.051 4.211</vector3>
<vector3 dictRef="g:coupling.g">-0.771 -0.732 1.503</vector3>
<vector3 dictRef="g:coupling.ten">-0.72 -0.684 1.405</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.002 1.0 0.0085 -0.4729 -0.0084 0.8811 0.8811 -0.0023 0.4729</matrix>
<vector3 dictRef="g:coupling.au">-0.0223 -0.0208 0.0431</vector3>
<vector3 dictRef="g:coupling.mhz">-11.894 -11.088 22.982</vector3>
<vector3 dictRef="g:coupling.g">-4.244 -3.956 8.2</vector3>
<vector3 dictRef="g:coupling.ten">-3.967 -3.699 7.666</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4071 -0.0521 0.9119 0.0226 0.9986 0.047 0.9131 -0.0015 -0.4077</matrix>
<vector3 dictRef="g:coupling.au">-0.0734 -0.0699 0.1433</vector3>
<vector3 dictRef="g:coupling.mhz">-2.832 -2.695 5.527</vector3>
<vector3 dictRef="g:coupling.g">-1.011 -0.962 1.972</vector3>
<vector3 dictRef="g:coupling.ten">-0.945 -0.899 1.844</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4175 0.9085 0.015 0.3218 -0.1633 0.9326 0.8498 -0.3845 -0.3605</matrix>
<vector3 dictRef="g:coupling.au">-0.0236 -0.0174 0.0411</vector3>
<vector3 dictRef="g:coupling.mhz">-3.172 -2.339 5.511</vector3>
<vector3 dictRef="g:coupling.g">-1.132 -0.835 1.966</vector3>
<vector3 dictRef="g:coupling.ten">-1.058 -0.78 1.838</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4004 -0.0347 0.9157 0.2341 0.97 -0.0656 0.8859 -0.2406 -0.3965</matrix>
<vector3 dictRef="g:coupling.au">-0.0107 -0.007 0.0177</vector3>
<vector3 dictRef="g:coupling.mhz">-1.436 -0.944 2.379</vector3>
<vector3 dictRef="g:coupling.g">-0.512 -0.337 0.849</vector3>
<vector3 dictRef="g:coupling.ten">-0.479 -0.315 0.794</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.026 0.9984 0.0499 0.4102 -0.0562 0.9103 0.9116 -0.0032 -0.411</matrix>
<vector3 dictRef="g:coupling.au">-0.0083 -2.0E-4 0.0085</vector3>
<vector3 dictRef="g:coupling.mhz">-1.116 -0.026 1.142</vector3>
<vector3 dictRef="g:coupling.g">-0.398 -0.009 0.407</vector3>
<vector3 dictRef="g:coupling.ten">-0.372 -0.009 0.381</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3948 -0.0662 0.9164 -0.19 0.97 0.1519 0.8989 0.2341 -0.3704</matrix>
<vector3 dictRef="g:coupling.au">-0.0106 -0.0069 0.0175</vector3>
<vector3 dictRef="g:coupling.mhz">-1.42 -0.93 2.35</vector3>
<vector3 dictRef="g:coupling.g">-0.507 -0.332 0.839</vector3>
<vector3 dictRef="g:coupling.ten">-0.474 -0.31 0.784</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3811 0.9224 0.0629 0.3212 0.0683 0.9445 0.867 0.3802 -0.3223</matrix>
<vector3 dictRef="g:coupling.au">-0.0233 -0.0172 0.0405</vector3>
<vector3 dictRef="g:coupling.mhz">-3.123 -2.313 5.436</vector3>
<vector3 dictRef="g:coupling.g">-1.114 -0.825 1.94</vector3>
<vector3 dictRef="g:coupling.ten">-1.042 -0.772 1.813</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5197 0.0984 0.8487 0.5201 0.7517 -0.4056 0.6778 -0.6522 -0.3395</matrix>
<vector3 dictRef="g:coupling.au">-0.0228 -0.0216 0.0444</vector3>
<vector3 dictRef="g:coupling.mhz">-12.173 -11.53 23.703</vector3>
<vector3 dictRef="g:coupling.g">-4.344 -4.114 8.458</vector3>
<vector3 dictRef="g:coupling.ten">-4.061 -3.846 7.907</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3869 -0.0572 0.9203 0.3932 0.913 -0.1086 0.8341 -0.4039 -0.3758</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0047 0.0096</vector3>
<vector3 dictRef="g:coupling.mhz">-2.625 -2.49 5.114</vector3>
<vector3 dictRef="g:coupling.g">-0.936 -0.888 1.825</vector3>
<vector3 dictRef="g:coupling.ten">-0.875 -0.83 1.706</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0274 0.9983 0.0506 0.378 -0.0572 0.924 0.9254 -0.0062 -0.3789</matrix>
<vector3 dictRef="g:coupling.au">-0.0034 -0.0031 0.0066</vector3>
<vector3 dictRef="g:coupling.mhz">-1.838 -1.666 3.504</vector3>
<vector3 dictRef="g:coupling.g">-0.656 -0.594 1.25</vector3>
<vector3 dictRef="g:coupling.ten">-0.613 -0.556 1.169</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3807 -0.0338 0.9241 -0.3531 0.9183 0.179 0.8546 0.3944 -0.3377</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0046 0.0095</vector3>
<vector3 dictRef="g:coupling.mhz">-2.599 -2.466 5.065</vector3>
<vector3 dictRef="g:coupling.g">-0.927 -0.88 1.807</vector3>
<vector3 dictRef="g:coupling.ten">-0.867 -0.823 1.689</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
</module>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">2.02944591e+00 -5.27410013e-03 -3.33937795e-01</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="58">25 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 6 1 1 1 1 1 1 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074935 -0.000155803 0.000105225</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001140217 0.000479733 -0.002521239</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849189 0.000355701 0.001755978</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000591105 0.001711099 -0.001674033</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070702 -0.001668257 -0.001038403</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000585416 0.000903043 0.000282320</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001076169 0.001236542 0.001157429</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000961996 -0.001897106 -0.000905265</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000229021 0.001672755 0.000480974</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109015 0.001248973 -0.000781835</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000078048 -0.001626309 0.001084896</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322386 0.002210989 0.002729817</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000453243 0.000212782 -0.001117183</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000774699 -0.000288726 0.001239591</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000553416 0.001569972 0.000407384</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000275245 -0.000897367 -0.001118171</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078216 -0.001327880 -0.000075043</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000619590 -0.001405638 -0.000692409</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001228444 0.001356415 0.003090589</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132992 -0.000135522 0.000288596</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036199 -0.000748530 0.000260646</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289594 -0.000515060 0.001094393</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000116989 -0.000120694 -0.000124824</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000469049 -0.000012533 0.000719026</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000201253 -0.000763550 -0.000489550</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000738911 -0.000522460 -0.001744125</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000117741 -0.000674783 -0.000204540</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000168731 -0.000042035 -0.000361601</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035150 -0.000261306 -0.000410118</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000439989 0.000134139 -0.001308659</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029179 -0.000120972 0.000177691</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007008 -0.000008172 -0.000088455</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000146420 0.000086766 0.000096861</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097765 0.000037039 -0.000127362</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000021330 0.000041907 0.000083591</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000104718 0.000089115 -0.000112946</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002725 -0.000045078 -0.000028277</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000117348 -0.000094500 0.000046292</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000126916 -0.000160298 0.000065410</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095075 0.000359480 -0.000108385</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001000 -0.000020043 -0.000067427</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000018428 -0.000038498 -0.000049882</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008386 -0.000052762 -0.000033386</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038681 -0.000031721 -0.000010227</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000472 0.000017523 0.000038262</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006592 0.000053443 -0.000008466</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006267 -0.000141615 -0.000009062</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000926113 0.000968484 -0.000515983</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112167 -0.001179401 -0.000065068</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000751405 -0.000915233 0.000386350</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000973286 -0.000541339 0.000451183</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050615 -0.000287285 -0.001331947</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001332300 -0.000000305 0.000781642</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000409962 -0.000767044 -0.000081098</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000173520 -0.000545914 0.000138522</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000032639 -0.000157015 0.000027696</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001219988 0.002278231 0.000426495</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000278652 0.001146624 -0.000211894</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.003090589</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000838742</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7537</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7537</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7537</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7536</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7537</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7538</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7541</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7541</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7538</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7539</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7539</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7539</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7540</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7541</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7542</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7542</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7561</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7544</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7545</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7553</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7550</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7559</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7546</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7550</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7555</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7557</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7543</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7545</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7553</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7542</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7544</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7543</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7549</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7544</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7548</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-1496.62466919358</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.62467037406</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001180476</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.62467037869</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004636</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.62467038151</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002819</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.62467038231</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000800</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1496.62467038232</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1496.62467038</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
</list>
</list>
<module cmlx:templateRef="ssquared">
<list cmlx:templateRef="ssquared">
<scalar dataType="xsd:double" dictRef="g:ssquared">8.7547</scalar>
</list>
</module>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.439811631516e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.070194794856e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">4.121383959319e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=     1421274 IEndB=     1421274 NGot= 13421772800 MDV= 13420817471</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420817471 LenY= 13420355751</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/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="15">116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
<array dataType="xsd:string" dictRef="x:label" size="15">O O O O O O O O O O V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="15">-0.276023 -0.268005 -0.265122 -0.261997 -0.259597 -0.254284 -0.236943 -0.236402 -0.225489 -0.212884 -0.091893 -0.082432 -0.075152 -0.056119 -0.050795</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="15">4.119673 2.686107 1.847414 1.162801 2.705827 4.151725 1.824665 3.733632 1.398210 4.674168 1.628258 1.457256 1.470494 1.571500 1.519011</array>
</module>
<module>
<scalar dataType="xsd:string" dictRef="g:spintype">beta</scalar>
<array dataType="xsd:integer" dictRef="x:serial" size="15">116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
<array dataType="xsd:string" dictRef="x:label" size="15">O O O O O V V V V V V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="15">-0.264782 -0.262188 -0.261668 -0.236867 -0.225984 -0.095870 -0.084122 -0.076712 -0.062586 -0.052553 -0.048242 -0.044697 -0.033927 -0.022605 -0.016366</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="15">1.246240 1.200885 1.152745 1.245980 1.203622 1.633516 1.537201 1.515553 1.803365 1.638218 1.542762 1.547163 1.416122 2.336122 4.873463</array>
</module>
<scalar dataType="xsd:string" dictRef="g:totalkineticener">1.439811631516D+03</scalar>
</module>
<module cmlx:templateRef="l601.fermi">
<list cmlx:templateRef="fermi.atom">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:string" dictRef="x:elementType" size="58">Mn C C C C C C C C C C C C C C N N N C H H H H H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H</array>
<array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">55 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00003 0.00141 0.00091 -0.00009 -0.00020 0.00003 0.00033 0.00143 0.00031 -0.00018 -0.00055 0.00013 0.00088 0.00139 0.00217 0.04687 0.04677 0.04133 0.00253 0.00017 -0.00010 0.00025 0.00030 -0.00016 0.00030 0.00027 -0.00009 0.00018 0.00053 0.00053 0.01625 0.00251 0.00023 0.00069 -0.00043 0.00061 -0.00038 0.00060 0.00096 0.00485 0.00027 0.00013 0.00004 -0.00007 0.00004 -0.00006 0.00047 0.03759 0.00354 0.00126 0.00092 0.00031 0.00147 0.00049 0.00014 -0.00009 0.00019 0.00020</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00678 0.31594 0.20468 -0.01935 -0.04509 0.00769 0.07393 0.32232 0.07061 -0.04030 -0.12280 0.02919 0.19831 0.31247 0.48776 3.02876 3.02234 2.67083 0.56882 0.14935 -0.08507 0.22413 0.26897 -0.13884 0.26614 0.23740 -0.07949 0.16526 0.46963 0.47822 1.05013 0.56354 0.05094 0.15526 -0.09769 0.13786 -0.08548 0.13567 0.21593 1.09045 0.24445 0.11747 0.03554 -0.05930 0.03829 -0.04921 0.42098 2.42886 0.79514 0.28413 0.20609 0.06898 0.33135 0.43957 0.12541 -0.08478 0.16893 0.17886</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00242 0.11273 0.07303 -0.00690 -0.01609 0.00274 0.02638 0.11501 0.02520 -0.01438 -0.04382 0.01042 0.07076 0.11150 0.17405 1.08074 1.07845 0.95302 0.20297 0.05329 -0.03035 0.07997 0.09598 -0.04954 0.09497 0.08471 -0.02836 0.05897 0.16758 0.17064 0.37471 0.20109 0.01818 0.05540 -0.03486 0.04919 -0.03050 0.04841 0.07705 0.38910 0.08723 0.04191 0.01268 -0.02116 0.01366 -0.01756 0.15022 0.86668 0.28372 0.10138 0.07354 0.02461 0.11823 0.15685 0.04475 -0.03025 0.06028 0.06382</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00226 0.10539 0.06827 -0.00645 -0.01504 0.00256 0.02466 0.10751 0.02355 -0.01344 -0.04096 0.00974 0.06615 0.10423 0.16270 1.01029 1.00814 0.89089 0.18974 0.04982 -0.02838 0.07476 0.08972 -0.04631 0.08877 0.07919 -0.02651 0.05512 0.15665 0.15952 0.35029 0.18798 0.01699 0.05179 -0.03259 0.04599 -0.02851 0.04526 0.07203 0.36373 0.08154 0.03918 0.01186 -0.01978 0.01277 -0.01642 0.14042 0.81018 0.26523 0.09477 0.06874 0.02301 0.11053 0.14663 0.04183 -0.02828 0.05635 0.05966</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">0.032024 -0.008170 -0.005025 -0.002397 0.000942 0.018792 0.010651 0.006860 0.010902 0.020704 0.004622 -0.001376 -0.004782 -0.007783 -0.022260 -0.058425 0.129789 -0.063487 -0.022056 -0.004607 -0.002627 0.000169 0.004560 0.004862 0.005037 0.000958 -0.002292 -0.004667 -0.015143 -0.013821 0.124985 0.019538 0.013219 0.008516 0.006270 0.002076 0.005494 0.006141 0.019506 0.042074 0.001101 0.004686 0.003519 0.002808 0.002975 0.006136 0.033050 -0.034383 -0.021662 -0.007206 -0.002544 0.000046 0.007292 -0.023110 -0.004740 -0.001420 0.001478 0.013305</array>
<array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">0.041918 0.018123 0.007260 0.009714 0.012970 -0.009697 -0.005665 -0.009549 -0.006075 -0.011613 0.010468 0.008991 0.007110 0.017781 0.041433 0.136780 -0.088843 0.138515 0.040828 0.009461 0.005604 0.003185 -0.002142 -0.003712 -0.002562 0.002644 0.005334 0.009521 0.035217 0.033543 -0.064744 -0.011280 -0.006965 -0.004475 -0.003130 -0.001164 -0.002659 -0.002961 -0.009601 -0.020797 -0.002432 -0.002561 -0.001805 -0.001413 -0.001447 -0.002809 -0.014005 -0.076304 -0.014422 -0.008308 -0.004075 -0.008633 -0.018006 -0.006868 -0.003133 -0.003265 -0.004098 -0.009228</array>
<array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">-0.073941 -0.009953 -0.002235 -0.007317 -0.013912 -0.009096 -0.004986 0.002689 -0.004828 -0.009091 -0.015090 -0.007615 -0.002328 -0.009998 -0.019173 -0.078355 -0.040946 -0.075028 -0.018772 -0.004855 -0.002977 -0.003355 -0.002418 -0.001151 -0.002475 -0.003602 -0.003042 -0.004854 -0.020074 -0.019722 -0.060241 -0.008258 -0.006255 -0.004041 -0.003141 -0.000912 -0.002835 -0.003180 -0.009906 -0.021277 0.001331 -0.002126 -0.001714 -0.001395 -0.001527 -0.003326 -0.019045 0.110686 0.036084 0.015515 0.006619 0.008586 0.010714 0.029977 0.007873 0.004685 0.002621 -0.004077</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.006087 0.002094 0.004515 0.009818 0.027055 0.022821 0.005825 0.000414 -0.005107 -0.021574 -0.027365 -0.010425 -0.005107 -0.003441 0.001917 -0.076277 0.004759 0.063383 -0.004207 -0.001180 0.002662 0.006264 0.004909 0.000185 -0.004620 -0.006502 -0.003108 0.000530 0.018434 -0.019822 0.024637 0.019773 0.006129 0.002061 0.000911 0.000046 -0.000948 -0.002695 -0.001278 -0.010007 0.019749 0.004466 0.001148 0.000098 -0.000895 -0.003923 -0.025780 -0.004524 -0.006531 0.000033 -0.004132 0.003013 0.006814 0.005207 -0.000543 -0.000566 0.002082 0.020402</array>
<array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.001144 0.001466 -0.002376 0.004130 0.012943 0.019422 0.011219 0.003034 0.011510 0.019563 0.013175 0.004266 -0.001857 0.001303 -0.001736 0.013374 0.112820 0.012763 -0.002331 0.000158 0.000376 0.002987 0.005142 0.004231 0.005205 0.002957 0.000401 0.000131 0.003705 0.004446 -0.037558 -0.022538 -0.007646 -0.002941 -0.001226 -0.000233 0.000562 0.001921 -0.000057 0.004177 -0.021940 -0.004932 -0.001353 -0.000242 0.000681 0.003189 0.019255 -0.090405 -0.009152 -0.007844 -0.004717 -0.012557 -0.027952 0.007611 -0.001824 -0.003967 -0.006770 -0.023787</array>
<array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.009177 0.001609 0.002676 0.005538 0.013861 0.011067 0.003107 -0.000053 -0.002585 -0.009815 -0.013212 -0.005255 -0.002636 -0.000952 0.002249 -0.037877 0.002636 0.040153 -0.002246 -0.000411 0.001662 0.003592 0.002626 0.000085 -0.002347 -0.003199 -0.001396 0.000544 0.009651 -0.010670 -0.009956 -0.008118 -0.004917 0.002491 -0.001845 0.002860 -0.001533 0.001942 -0.001625 0.007200 -0.020534 -0.002480 -0.000316 0.000122 -0.000184 -0.001344 -0.009513 0.012862 0.019081 0.006981 -0.001356 -0.000724 -0.011996 0.030534 0.004992 0.000754 -0.002049 -0.013698</array>
</list>
</module>
<module cmlx:templateRef="l601.anisospin">
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0062 0.0781 0.9969 0.909 -0.4158 0.0269 0.4167 0.9061 -0.0736</matrix>
<vector3 dictRef="g:coupling.au">-0.0747 0.0292 0.0455</vector3>
<vector3 dictRef="g:coupling.mhz">-9.852 3.853 5.998</vector3>
<vector3 dictRef="g:coupling.g">-3.515 1.375 2.14</vector3>
<vector3 dictRef="g:coupling.ten">-3.286 1.285 2.001</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">Mn</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">55</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4809 -0.014 0.8767 0.873 -0.1009 0.4773 0.0818 0.9948 0.0607</matrix>
<vector3 dictRef="g:coupling.au">-0.0108 -0.0076 0.0184</vector3>
<vector3 dictRef="g:coupling.mhz">-1.447 -1.021 2.468</vector3>
<vector3 dictRef="g:coupling.g">-0.516 -0.364 0.881</vector3>
<vector3 dictRef="g:coupling.ten">-0.483 -0.341 0.823</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8199 -0.322 0.4734 -0.5018 -0.006 0.865 0.2757 0.9467 0.1665</matrix>
<vector3 dictRef="g:coupling.au">-0.0082 -9.0E-4 0.009</vector3>
<vector3 dictRef="g:coupling.mhz">-1.096 -0.117 1.214</vector3>
<vector3 dictRef="g:coupling.g">-0.391 -0.042 0.433</vector3>
<vector3 dictRef="g:coupling.ten">-0.366 -0.039 0.405</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5 0.0058 0.866 0.7223 -0.5489 0.4208 0.4778 0.8359 0.2702</matrix>
<vector3 dictRef="g:coupling.au">-0.0097 -0.0075 0.0171</vector3>
<vector3 dictRef="g:coupling.mhz">-1.297 -1.0 2.297</vector3>
<vector3 dictRef="g:coupling.g">-0.463 -0.357 0.82</vector3>
<vector3 dictRef="g:coupling.ten">-0.433 -0.334 0.766</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7174 -0.3078 -0.625 0.3582 -0.6065 0.7098 0.5976 0.7331 0.3249</matrix>
<vector3 dictRef="g:coupling.au">-0.0219 -0.0192 0.0412</vector3>
<vector3 dictRef="g:coupling.mhz">-2.944 -2.58 5.524</vector3>
<vector3 dictRef="g:coupling.g">-1.051 -0.921 1.971</vector3>
<vector3 dictRef="g:coupling.ten">-0.982 -0.861 1.843</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4604 0.8854 -0.0645 -0.3874 -0.135 0.912 0.7987 0.4449 0.4051</matrix>
<vector3 dictRef="g:coupling.au">-0.0224 -0.019 0.0414</vector3>
<vector3 dictRef="g:coupling.mhz">-3.002 -2.547 5.549</vector3>
<vector3 dictRef="g:coupling.g">-1.071 -0.909 1.98</vector3>
<vector3 dictRef="g:coupling.ten">-1.001 -0.85 1.851</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4592 -0.0164 0.8882 -0.243 0.964 -0.1078 0.8545 0.2653 0.4466</matrix>
<vector3 dictRef="g:coupling.au">-0.0108 -0.0075 0.0183</vector3>
<vector3 dictRef="g:coupling.mhz">-1.455 -1.004 2.459</vector3>
<vector3 dictRef="g:coupling.g">-0.519 -0.358 0.877</vector3>
<vector3 dictRef="g:coupling.ten">-0.485 -0.335 0.82</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0273 0.9996 0.0111 -0.4645 -0.0225 0.8853 0.8852 0.019 0.4649</matrix>
<vector3 dictRef="g:coupling.au">-0.0096 0.0011 0.0085</vector3>
<vector3 dictRef="g:coupling.mhz">-1.283 0.147 1.136</vector3>
<vector3 dictRef="g:coupling.g">-0.458 0.053 0.405</vector3>
<vector3 dictRef="g:coupling.ten">-0.428 0.049 0.379</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4715 -0.0269 0.8814 0.1891 0.9732 0.1308 0.8613 -0.2284 0.4538</matrix>
<vector3 dictRef="g:coupling.au">-0.0109 -0.0074 0.0183</vector3>
<vector3 dictRef="g:coupling.mhz">-1.464 -0.995 2.458</vector3>
<vector3 dictRef="g:coupling.g">-0.522 -0.355 0.877</vector3>
<vector3 dictRef="g:coupling.ten">-0.488 -0.332 0.82</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4457 0.8952 0.005 -0.3601 0.1742 0.9165 0.8195 -0.4103 0.4</matrix>
<vector3 dictRef="g:coupling.au">-0.0224 -0.0186 0.0411</vector3>
<vector3 dictRef="g:coupling.mhz">-3.007 -2.502 5.509</vector3>
<vector3 dictRef="g:coupling.g">-1.073 -0.893 1.966</vector3>
<vector3 dictRef="g:coupling.ten">-1.003 -0.835 1.838</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.529 -0.1039 0.8423 0.5592 0.7038 0.4381 -0.6383 0.7027 -0.3142</matrix>
<vector3 dictRef="g:coupling.au">-0.0217 -0.0195 0.0412</vector3>
<vector3 dictRef="g:coupling.mhz">-2.916 -2.616 5.533</vector3>
<vector3 dictRef="g:coupling.g">-1.041 -0.934 1.974</vector3>
<vector3 dictRef="g:coupling.ten">-0.973 -0.873 1.846</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4581 -0.0055 0.8889 0.7238 0.5781 0.3766 -0.516 0.8159 -0.2608</matrix>
<vector3 dictRef="g:coupling.au">-0.0098 -0.0075 0.0173</vector3>
<vector3 dictRef="g:coupling.mhz">-1.312 -1.004 2.317</vector3>
<vector3 dictRef="g:coupling.g">-0.468 -0.358 0.827</vector3>
<vector3 dictRef="g:coupling.ten">-0.438 -0.335 0.773</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8254 0.3561 0.438 -0.4667 -0.0061 0.8844 -0.3176 0.9344 -0.1611</matrix>
<vector3 dictRef="g:coupling.au">-0.008 -0.0013 0.0093</vector3>
<vector3 dictRef="g:coupling.mhz">-1.07 -0.178 1.248</vector3>
<vector3 dictRef="g:coupling.g">-0.382 -0.064 0.445</vector3>
<vector3 dictRef="g:coupling.ten">-0.357 -0.06 0.416</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4413 -0.0234 0.8971 0.8875 0.1365 0.4401 -0.1327 0.9904 -0.0394</matrix>
<vector3 dictRef="g:coupling.au">-0.0106 -0.0077 0.0183</vector3>
<vector3 dictRef="g:coupling.mhz">-1.424 -1.029 2.453</vector3>
<vector3 dictRef="g:coupling.g">-0.508 -0.367 0.875</vector3>
<vector3 dictRef="g:coupling.ten">-0.475 -0.343 0.818</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9068 -0.0415 0.4194 -0.4205 -0.0206 0.9071 0.029 0.9989 0.0362</matrix>
<vector3 dictRef="g:coupling.au">-0.0232 -0.0184 0.0416</vector3>
<vector3 dictRef="g:coupling.mhz">-3.107 -2.472 5.578</vector3>
<vector3 dictRef="g:coupling.g">-1.108 -0.882 1.99</vector3>
<vector3 dictRef="g:coupling.ten">-1.036 -0.824 1.861</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6147 -0.0773 0.7849 0.7202 0.3508 0.5986 -0.3216 0.9333 -0.1599</matrix>
<vector3 dictRef="g:coupling.au">-0.0851 -0.0845 0.1696</vector3>
<vector3 dictRef="g:coupling.mhz">-3.282 -3.257 6.54</vector3>
<vector3 dictRef="g:coupling.g">-1.171 -1.162 2.333</vector3>
<vector3 dictRef="g:coupling.ten">-1.095 -1.087 2.181</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4446 -0.0297 0.8952 -0.0309 0.9994 0.0178 0.8952 0.0198 0.4452</matrix>
<vector3 dictRef="g:coupling.au">-0.0971 -0.0889 0.186</vector3>
<vector3 dictRef="g:coupling.mhz">-3.744 -3.43 7.174</vector3>
<vector3 dictRef="g:coupling.g">-1.336 -1.224 2.56</vector3>
<vector3 dictRef="g:coupling.ten">-1.249 -1.144 2.393</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6075 0.0299 0.7938 0.7459 -0.3222 0.5829 0.2732 0.9462 0.1734</matrix>
<vector3 dictRef="g:coupling.au">-0.0833 -0.0809 0.1642</vector3>
<vector3 dictRef="g:coupling.mhz">-3.212 -3.12 6.332</vector3>
<vector3 dictRef="g:coupling.g">-1.146 -1.113 2.259</vector3>
<vector3 dictRef="g:coupling.ten">-1.071 -1.041 2.112</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.885 0.0738 0.4598 -0.4611 9.0E-4 0.8873 -0.0651 0.9973 -0.0348</matrix>
<vector3 dictRef="g:coupling.au">-0.0236 -0.0176 0.0412</vector3>
<vector3 dictRef="g:coupling.mhz">-3.169 -2.357 5.526</vector3>
<vector3 dictRef="g:coupling.g">-1.131 -0.841 1.972</vector3>
<vector3 dictRef="g:coupling.ten">-1.057 -0.786 1.843</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4756 -0.0139 0.8795 0.8757 0.0872 0.4749 -0.0832 0.9961 -0.0293</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0046 0.0096</vector3>
<vector3 dictRef="g:coupling.mhz">-2.633 -2.475 5.107</vector3>
<vector3 dictRef="g:coupling.g">-0.939 -0.883 1.822</vector3>
<vector3 dictRef="g:coupling.ten">-0.878 -0.825 1.704</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.818 -0.3266 0.4736 -0.5041 -0.0105 0.8636 0.277 0.9451 0.1733</matrix>
<vector3 dictRef="g:coupling.au">-0.0035 -0.0032 0.0067</vector3>
<vector3 dictRef="g:coupling.mhz">-1.853 -1.716 3.569</vector3>
<vector3 dictRef="g:coupling.g">-0.661 -0.612 1.273</vector3>
<vector3 dictRef="g:coupling.ten">-0.618 -0.572 1.19</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4799 -0.0176 0.8771 -0.6535 0.6742 -0.3441 0.5853 0.7384 0.335</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
<vector3 dictRef="g:coupling.mhz">-2.7 -2.519 5.219</vector3>
<vector3 dictRef="g:coupling.g">-0.963 -0.899 1.862</vector3>
<vector3 dictRef="g:coupling.ten">-0.901 -0.84 1.741</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4506 -0.0432 0.8917 -0.3934 0.9062 -0.1549 0.8014 0.4206 0.4254</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0099</vector3>
<vector3 dictRef="g:coupling.mhz">-2.744 -2.52 5.264</vector3>
<vector3 dictRef="g:coupling.g">-0.979 -0.899 1.878</vector3>
<vector3 dictRef="g:coupling.ten">-0.915 -0.84 1.756</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0278 0.9995 0.0128 -0.4581 -0.0241 0.8886 0.8884 0.0189 0.4586</matrix>
<vector3 dictRef="g:coupling.au">-0.0037 -0.0033 0.007</vector3>
<vector3 dictRef="g:coupling.mhz">-1.982 -1.779 3.761</vector3>
<vector3 dictRef="g:coupling.g">-0.707 -0.635 1.342</vector3>
<vector3 dictRef="g:coupling.ten">-0.661 -0.593 1.255</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4662 -0.0307 0.8842 0.3275 0.9224 0.2047 0.8218 -0.385 0.42</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0099</vector3>
<vector3 dictRef="g:coupling.mhz">-2.742 -2.52 5.262</vector3>
<vector3 dictRef="g:coupling.g">-0.978 -0.899 1.877</vector3>
<vector3 dictRef="g:coupling.ten">-0.914 -0.841 1.755</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4394 0.0021 0.8983 0.6409 0.7014 0.3118 -0.6294 0.7128 -0.3095</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
<vector3 dictRef="g:coupling.mhz">-2.697 -2.518 5.216</vector3>
<vector3 dictRef="g:coupling.g">-0.962 -0.899 1.861</vector3>
<vector3 dictRef="g:coupling.ten">-0.9 -0.84 1.74</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8254 0.3613 0.4338 -0.4578 -0.0213 0.8888 -0.3304 0.9322 -0.1478</matrix>
<vector3 dictRef="g:coupling.au">-0.0034 -0.0032 0.0067</vector3>
<vector3 dictRef="g:coupling.mhz">-1.837 -1.715 3.552</vector3>
<vector3 dictRef="g:coupling.g">-0.655 -0.612 1.267</vector3>
<vector3 dictRef="g:coupling.ten">-0.613 -0.572 1.185</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4205 -0.0187 0.9071 0.9065 -0.0501 0.4192 0.0376 0.9986 0.038</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0046 0.0096</vector3>
<vector3 dictRef="g:coupling.mhz">-2.628 -2.473 5.101</vector3>
<vector3 dictRef="g:coupling.g">-0.938 -0.882 1.82</vector3>
<vector3 dictRef="g:coupling.ten">-0.877 -0.825 1.702</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5182 0.0227 0.8549 0.7979 -0.347 0.4929 0.3079 0.9376 0.1617</matrix>
<vector3 dictRef="g:coupling.au">-0.0221 -0.0209 0.0429</vector3>
<vector3 dictRef="g:coupling.mhz">-11.772 -11.136 22.908</vector3>
<vector3 dictRef="g:coupling.g">-4.201 -3.974 8.174</vector3>
<vector3 dictRef="g:coupling.ten">-3.927 -3.715 7.641</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4655 0.0039 0.885 0.8183 0.3829 0.4287 -0.3372 0.9238 -0.1814</matrix>
<vector3 dictRef="g:coupling.au">-0.0221 -0.0208 0.0429</vector3>
<vector3 dictRef="g:coupling.mhz">-11.795 -11.08 22.875</vector3>
<vector3 dictRef="g:coupling.g">-4.209 -3.954 8.163</vector3>
<vector3 dictRef="g:coupling.ten">-3.935 -3.696 7.63</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0415 0.7211 0.6916 0.2285 -0.6807 0.696 0.9727 0.1291 -0.193</matrix>
<vector3 dictRef="g:coupling.au">-0.0729 -0.0628 0.1357</vector3>
<vector3 dictRef="g:coupling.mhz">-2.811 -2.423 5.234</vector3>
<vector3 dictRef="g:coupling.g">-1.003 -0.865 1.868</vector3>
<vector3 dictRef="g:coupling.ten">-0.938 -0.808 1.746</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5763 0.5931 -0.5622 0.047 0.7108 0.7018 0.8159 0.3781 -0.4375</matrix>
<vector3 dictRef="g:coupling.au">-0.0228 -0.018 0.0408</vector3>
<vector3 dictRef="g:coupling.mhz">-3.059 -2.414 5.473</vector3>
<vector3 dictRef="g:coupling.g">-1.092 -0.861 1.953</vector3>
<vector3 dictRef="g:coupling.ten">-1.02 -0.805 1.826</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0475 0.6985 0.714 -0.4413 0.6559 -0.6123 0.8961 0.286 -0.3394</matrix>
<vector3 dictRef="g:coupling.au">-0.0116 -0.0065 0.0181</vector3>
<vector3 dictRef="g:coupling.mhz">-1.553 -0.872 2.425</vector3>
<vector3 dictRef="g:coupling.g">-0.554 -0.311 0.865</vector3>
<vector3 dictRef="g:coupling.ten">-0.518 -0.291 0.809</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2148 0.7001 -0.681 0.0604 0.7054 0.7062 0.9748 0.1106 -0.1938</matrix>
<vector3 dictRef="g:coupling.au">-0.0075 -0.0018 0.0093</vector3>
<vector3 dictRef="g:coupling.mhz">-1.01 -0.242 1.253</vector3>
<vector3 dictRef="g:coupling.g">-0.361 -0.086 0.447</vector3>
<vector3 dictRef="g:coupling.ten">-0.337 -0.081 0.418</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0212 0.6997 0.7141 -0.1887 0.7042 -0.6844 0.9818 0.1202 -0.1469</matrix>
<vector3 dictRef="g:coupling.au">-0.005 -0.0016 0.0066</vector3>
<vector3 dictRef="g:coupling.mhz">-0.669 -0.212 0.881</vector3>
<vector3 dictRef="g:coupling.g">-0.239 -0.076 0.314</vector3>
<vector3 dictRef="g:coupling.ten">-0.223 -0.071 0.294</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0326 0.7216 -0.6915 0.3959 0.6446 0.654 0.9177 -0.2525 -0.3067</matrix>
<vector3 dictRef="g:coupling.au">-0.0039 0.0018 0.0021</vector3>
<vector3 dictRef="g:coupling.mhz">-0.524 0.237 0.287</vector3>
<vector3 dictRef="g:coupling.g">-0.187 0.085 0.103</vector3>
<vector3 dictRef="g:coupling.ten">-0.175 0.079 0.096</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0258 0.6928 0.7207 0.1541 0.7096 -0.6876 0.9877 -0.1288 0.0884</matrix>
<vector3 dictRef="g:coupling.au">-0.0043 -0.0014 0.0057</vector3>
<vector3 dictRef="g:coupling.mhz">-0.575 -0.185 0.761</vector3>
<vector3 dictRef="g:coupling.g">-0.205 -0.066 0.271</vector3>
<vector3 dictRef="g:coupling.ten">-0.192 -0.062 0.254</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.262 0.688 -0.6768 0.0634 0.6875 0.7234 0.963 -0.2324 0.1365</matrix>
<vector3 dictRef="g:coupling.au">-0.0059 -0.0012 0.0071</vector3>
<vector3 dictRef="g:coupling.mhz">-0.791 -0.156 0.948</vector3>
<vector3 dictRef="g:coupling.g">-0.282 -0.056 0.338</vector3>
<vector3 dictRef="g:coupling.ten">-0.264 -0.052 0.316</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0294 0.6789 0.7336 0.0325 0.7329 -0.6796 0.999 -0.0438 5.0E-4</matrix>
<vector3 dictRef="g:coupling.au">-0.0114 -0.0082 0.0196</vector3>
<vector3 dictRef="g:coupling.mhz">-1.531 -1.094 2.625</vector3>
<vector3 dictRef="g:coupling.g">-0.546 -0.39 0.937</vector3>
<vector3 dictRef="g:coupling.ten">-0.511 -0.365 0.876</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1397 0.7151 -0.6849 0.0676 0.6832 0.7271 0.9879 -0.1479 0.0471</matrix>
<vector3 dictRef="g:coupling.au">-0.0296 -0.0141 0.0438</vector3>
<vector3 dictRef="g:coupling.mhz">-3.978 -1.895 5.874</vector3>
<vector3 dictRef="g:coupling.g">-1.42 -0.676 2.096</vector3>
<vector3 dictRef="g:coupling.ten">-1.327 -0.632 1.959</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1649 0.6438 0.7472 0.791 -0.5389 0.2897 -0.5891 -0.5433 0.5981</matrix>
<vector3 dictRef="g:coupling.au">-0.0212 -0.0204 0.0416</vector3>
<vector3 dictRef="g:coupling.mhz">-11.314 -10.877 22.191</vector3>
<vector3 dictRef="g:coupling.g">-4.037 -3.881 7.918</vector3>
<vector3 dictRef="g:coupling.ten">-3.774 -3.628 7.402</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0613 0.6782 0.7323 -0.5786 0.622 -0.5276 0.8133 0.3914 -0.4305</matrix>
<vector3 dictRef="g:coupling.au">-0.0048 -0.0046 0.0094</vector3>
<vector3 dictRef="g:coupling.mhz">-2.58 -2.46 5.04</vector3>
<vector3 dictRef="g:coupling.g">-0.92 -0.878 1.798</vector3>
<vector3 dictRef="g:coupling.ten">-0.86 -0.821 1.681</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0261 0.7064 0.7074 -0.3045 0.6796 -0.6674 0.9522 0.198 -0.2328</matrix>
<vector3 dictRef="g:coupling.au">-0.0021 -0.002 0.0041</vector3>
<vector3 dictRef="g:coupling.mhz">-1.109 -1.072 2.182</vector3>
<vector3 dictRef="g:coupling.g">-0.396 -0.383 0.778</vector3>
<vector3 dictRef="g:coupling.ten">-0.37 -0.358 0.728</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.055 0.7165 -0.6955 0.0256 0.6973 0.7163 0.9982 0.0215 -0.0567</matrix>
<vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
<vector3 dictRef="g:coupling.mhz">-0.821 -0.685 1.507</vector3>
<vector3 dictRef="g:coupling.g">-0.293 -0.245 0.538</vector3>
<vector3 dictRef="g:coupling.ten">-0.274 -0.229 0.503</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0243 0.6821 0.7309 0.2386 0.706 -0.6668 0.9708 -0.1906 0.1456</matrix>
<vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
<vector3 dictRef="g:coupling.mhz">-0.895 -0.841 1.735</vector3>
<vector3 dictRef="g:coupling.g">-0.319 -0.3 0.619</vector3>
<vector3 dictRef="g:coupling.ten">-0.298 -0.28 0.579</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.032 0.6809 0.7317 0.439 0.6481 -0.6223 0.8979 -0.3411 0.2782</matrix>
<vector3 dictRef="g:coupling.au">-0.0044 -0.0042 0.0086</vector3>
<vector3 dictRef="g:coupling.mhz">-2.368 -2.228 4.596</vector3>
<vector3 dictRef="g:coupling.g">-0.845 -0.795 1.64</vector3>
<vector3 dictRef="g:coupling.ten">-0.79 -0.743 1.533</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0664 0.6908 0.72 -0.4826 -0.6094 0.6291 0.8733 -0.3892 0.2929</matrix>
<vector3 dictRef="g:coupling.au">-0.0264 -0.0246 0.051</vector3>
<vector3 dictRef="g:coupling.mhz">-14.084 -13.126 27.21</vector3>
<vector3 dictRef="g:coupling.g">-5.026 -4.684 9.709</vector3>
<vector3 dictRef="g:coupling.ten">-4.698 -4.378 9.076</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6873 -0.625 0.3701 0.5843 0.7784 0.2294 -0.4315 0.0585 0.9002</matrix>
<vector3 dictRef="g:coupling.au">-0.0789 -0.0759 0.1549</vector3>
<vector3 dictRef="g:coupling.mhz">-3.045 -2.928 5.972</vector3>
<vector3 dictRef="g:coupling.g">-1.086 -1.045 2.131</vector3>
<vector3 dictRef="g:coupling.ten">-1.016 -0.977 1.992</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.818 0.5726 -0.0558 -0.5522 0.7542 -0.3554 -0.1614 0.3215 0.9331</matrix>
<vector3 dictRef="g:coupling.au">-0.0256 -0.0186 0.0442</vector3>
<vector3 dictRef="g:coupling.mhz">-3.437 -2.5 5.937</vector3>
<vector3 dictRef="g:coupling.g">-1.226 -0.892 2.118</vector3>
<vector3 dictRef="g:coupling.ten">-1.146 -0.834 1.98</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6079 0.7099 -0.3556 0.7455 0.6644 0.052 -0.2732 0.2335 0.9332</matrix>
<vector3 dictRef="g:coupling.au">-0.0118 -0.0077 0.0196</vector3>
<vector3 dictRef="g:coupling.mhz">-1.588 -1.037 2.624</vector3>
<vector3 dictRef="g:coupling.g">-0.567 -0.37 0.936</vector3>
<vector3 dictRef="g:coupling.ten">-0.53 -0.346 0.875</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6737 0.6882 0.2693 -0.6221 0.7248 -0.2959 -0.3988 0.0319 0.9165</matrix>
<vector3 dictRef="g:coupling.au">-0.0086 0.0 0.0086</vector3>
<vector3 dictRef="g:coupling.mhz">-1.161 0.003 1.157</vector3>
<vector3 dictRef="g:coupling.g">-0.414 0.001 0.413</vector3>
<vector3 dictRef="g:coupling.ten">-0.387 0.001 0.386</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6157 0.6953 -0.3707 0.5274 0.7132 0.4618 -0.5854 -0.0889 0.8058</matrix>
<vector3 dictRef="g:coupling.au">-0.0109 -0.0069 0.0178</vector3>
<vector3 dictRef="g:coupling.mhz">-1.465 -0.922 2.387</vector3>
<vector3 dictRef="g:coupling.g">-0.523 -0.329 0.852</vector3>
<vector3 dictRef="g:coupling.ten">-0.489 -0.308 0.796</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3067 0.7909 0.5295 0.6873 -0.5689 0.4516 -0.6584 -0.2254 0.7181</matrix>
<vector3 dictRef="g:coupling.au">-0.0234 -0.0167 0.0401</vector3>
<vector3 dictRef="g:coupling.mhz">-3.139 -2.243 5.382</vector3>
<vector3 dictRef="g:coupling.g">-1.12 -0.8 1.921</vector3>
<vector3 dictRef="g:coupling.ten">-1.047 -0.748 1.795</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.741 -0.6253 0.2448 0.6593 0.6083 -0.4419 0.1275 0.4888 0.863</matrix>
<vector3 dictRef="g:coupling.au">-0.025 -0.0234 0.0484</vector3>
<vector3 dictRef="g:coupling.mhz">-13.334 -12.489 25.822</vector3>
<vector3 dictRef="g:coupling.g">-4.758 -4.456 9.214</vector3>
<vector3 dictRef="g:coupling.ten">-4.448 -4.166 8.613</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6089 0.7088 -0.3563 0.783 0.6091 -0.1265 -0.1273 0.356 0.9258</matrix>
<vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.01</vector3>
<vector3 dictRef="g:coupling.mhz">-2.762 -2.597 5.359</vector3>
<vector3 dictRef="g:coupling.g">-0.985 -0.927 1.912</vector3>
<vector3 dictRef="g:coupling.ten">-0.921 -0.866 1.788</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6815 0.6816 0.2664 -0.5838 0.7259 -0.3637 -0.4412 0.0923 0.8926</matrix>
<vector3 dictRef="g:coupling.au">-0.0035 -0.0032 0.0067</vector3>
<vector3 dictRef="g:coupling.mhz">-1.887 -1.701 3.588</vector3>
<vector3 dictRef="g:coupling.g">-0.673 -0.607 1.28</vector3>
<vector3 dictRef="g:coupling.ten">-0.629 -0.567 1.197</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6338 0.6683 -0.3895 0.3981 0.7136 0.5764 -0.6632 -0.2102 0.7183</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0046 0.0095</vector3>
<vector3 dictRef="g:coupling.mhz">-2.603 -2.45 5.053</vector3>
<vector3 dictRef="g:coupling.g">-0.929 -0.874 1.803</vector3>
<vector3 dictRef="g:coupling.ten">-0.868 -0.817 1.685</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT782081S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Wed Aug  7 02:14:37 2019</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">6-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.85061545e+00 5.03797051e-03 -2.78517821e-01</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">4.7038 0.0128 -0.7079</array>
<scalar dataType="xsd:double" dictRef="x:dipole">4.7568</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.6209 -114.4809 -159.5975</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4282 11.8800 -2.9155</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.6122 7.7522 -37.3644 3.4282 11.8800 -2.9155</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-101.3933 18.4533 -122.4025 100.8264 17.9048 86.2765 102.6557 -30.4496 45.7060 37.4193</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8608.2106 -4089.4532 -3082.2381 6.4458 334.7535 2.3993 29.0007 -258.2749 118.8293 -2589.7616 -2150.9756 -1545.2073 -242.5371 226.3302 49.9571</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="517">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="520">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="517">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="520">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="125">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="120">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="125">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="120">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
</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:string" dictRef="cc:electronicstate">6-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1496.6246704</scalar>
<scalar dataType="xsd:string" dictRef="x:S2">8.754692</scalar>
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</module>
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<bond atomRefs2="a3 a4" order="S"/>
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<bond atomRefs2="a4 a22" order="S"/>
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<bond atomRefs2="a6 a17" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
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<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
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<bond atomRefs2="a18 a19" order="S"/>
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<bond atomRefs2="a33 a34" order="S"/>
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<bond atomRefs2="a52 a57" order="S"/>
<bond atomRefs2="a53 a58" order="S"/>
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<property dictRef="cml:molmass">
<scalar units="unit:dalton">473.28184899999974</scalar>
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<formula convention="iupac:inchi" inline="InChI=1S/C15H11N3.C9H7N.C5H5N.Mn/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-5-3-1;/h1-11H;1-7H;1-5H;">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;/rA:58MnC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2N2N2C3HHHHHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s6s10;s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
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<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-N232</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CRAIGMI</scalar>
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<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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 19 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 48 48 49 49 50 50 51 51 52 52 53</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="65">16 17 18 31 48 3 19 20 4 21 5 22 6 18 7 17 8 23 9 24 10 25 11 17 12 16 13 26 14 27 15 28 16 29 19 30 32 40 33 41 34 42 35 39 36 43 37 44 38 45 39 46 40 47 49 53 50 54 51 55 52 56 53 57 58</array>
<array dataType="xsd:double" dictRef="cc:distance" size="65">2.304 2.2549 2.3016 2.2647 2.2906 1.3948 1.3938 1.0839 1.395 1.0849 1.3996 1.0832 1.4867 1.3553 1.4006 1.3488 1.3935 1.0826 1.3935 1.0846 1.4005 1.0827 1.4861 1.3489 1.3998 1.3544 1.3952 1.0832 1.3949 1.0849 1.394 1.0839 1.3431 1.0854 1.3435 1.0855 1.3721 1.3309 1.3741 1.084 1.4205 1.0851 1.4196 1.432 1.3807 1.0858 1.4198 1.0858 1.3787 1.0854 1.421 1.0861 1.415 1.0869 1.3505 1.3492 1.3925 1.0854 1.3966 1.0843 1.3964 1.0853 1.3928 1.0843 1.0848</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">16 16 16 16 17 17 17 18 18 3 3 19 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 14 13 13 15 14 14 16 1 1 11 1 1 6 1 1 5 2 2 18 1 1 32 31 31 33 32 32 34 33 33 35 34 34 36 35 35 37 36 36 38 37 37 39 34 34 38 31 31 39 1 1 49 48 48 50 49 49 51 50 50 52 51 51 53 48 48 52</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">17 18 31 48 18 31 48 31 48 19 20 20 4 21 21 5 22 22 6 18 18 7 17 17 8 23 23 9 24 24 10 25 25 11 17 17 12 16 16 13 26 26 14 27 27 15 28 28 16 29 29 11 15 15 6 10 10 5 19 19 18 30 30 32 40 40 33 41 41 34 42 42 35 39 39 36 43 43 37 44 44 38 45 45 39 46 46 38 40 40 39 47 47 49 53 53 50 54 54 51 55 55 52 56 56 53 57 57 52 58 58</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">71.2346 142.627 98.3137 90.0092 71.3925 138.7456 93.3348 109.7109 92.1238 118.2566 121.6242 120.1191 119.349 120.6819 119.9691 119.1453 119.94 120.9146 123.0041 121.2206 115.7748 123.3165 115.595 121.0881 118.6085 121.2204 120.1709 119.9501 120.0318 120.0181 118.6156 120.1777 121.2065 123.3378 121.0857 115.5766 123.1204 115.6712 121.2083 119.1259 120.9373 119.9368 119.3625 119.9675 120.6699 118.2333 121.6398 120.1267 122.7068 121.1333 116.1598 117.7508 122.8605 119.3626 119.6012 119.7439 120.6519 117.6018 123.0715 119.3073 122.7201 121.2657 116.0142 124.5031 116.6791 118.6643 122.6356 115.7681 121.5963 119.8657 120.0471 120.0869 123.6048 117.5128 118.8823 119.9426 119.1905 120.8668 121.046 119.789 119.165 120.3739 119.446 120.18 119.7146 121.1461 119.1393 120.0405 117.9587 122.0 123.3624 116.8808 119.7563 117.8747 123.4831 118.2279 122.7339 116.1816 121.0843 118.7285 119.8366 121.4348 118.8282 120.6019 120.5699 118.8442 121.3955 119.7601 122.6371 116.4208 120.9417</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="2">A112 A113</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="2">31 31</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="2">1 1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="2">48 48</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="2">16 16</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">188.3229</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">127.6491</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="188">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="188">17 17 18 18 31 31 48 48 16 16 18 18 31 31 48 48 16 16 17 17 31 31 48 48 16 16 17 17 18 18 32 32 40 40 16 16 17 17 18 18 19 19 20 20 3 3 20 20 2 2 21 21 3 3 22 22 4 4 18 18 4 4 6 6 5 5 17 17 5 5 7 7 6 6 23 23 7 7 24 24 8 8 25 25 9 9 17 17 9 9 11 11 10 10 16 16 10 10 12 12 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 1 1 5 5 1 1 40 40 1 1 32 32 31 31 41 41 32 32 42 42 33 33 39 39 33 33 35 35 34 34 43 43 35 35 44 44 36 36 45 45 37 37 46 46 34 34 38 38 1 1 53 53 1 1 49 49 48 48 54 54 49 49 55 55 50 50 56 56 51 51 57 57</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="188">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 48 48 48 48 48 48 48 48 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="188">16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 31 31 31 31 31 31 48 48 48 48 48 48 48 48 48 48 3 3 3 3 19 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 7 7 7 7 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 32 32 32 32 40 40 40 40 33 33 33 33 34 34 34 34 35 35 35 35 39 39 39 39 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 49 49 49 49 53 53 53 53 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="188">11 15 11 15 11 15 11 15 6 10 6 10 6 10 6 10 5 19 5 19 5 19 5 19 32 40 32 40 32 40 49 53 49 53 49 53 49 53 49 53 4 21 4 21 18 30 18 30 5 22 5 22 6 18 6 18 7 17 7 17 1 19 1 19 8 23 8 23 1 10 1 10 9 24 9 24 10 25 10 25 11 17 11 17 12 16 12 16 1 6 1 6 13 26 13 26 1 15 1 15 14 27 14 27 15 28 15 28 16 29 16 29 1 11 1 11 2 30 2 30 33 41 33 41 39 47 39 47 34 42 34 42 35 39 35 39 36 43 36 43 38 40 38 40 37 44 37 44 38 45 38 45 39 46 39 46 34 40 34 40 31 47 31 47 50 54 50 54 52 58 52 58 51 55 51 55 52 56 52 56 53 57 53 57 48 58 48 58</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="188">-1.3715 -179.5033 -1.3648 -179.4967 -140.2033 41.6649 92.1476 -85.9843 -179.548 1.0749 0.4563 -178.9208 -98.5093 82.1136 91.5766 -87.8005 -1.4467 -179.8272 -1.4401 -179.8205 134.7803 -43.6002 -94.2449 87.3746 29.8131 -145.6103 -41.1343 143.4423 -125.0752 59.5014 71.2579 -122.5221 -77.1539 89.0661 61.4944 -110.9747 132.6966 -39.7726 -155.8264 31.7045 0.2717 -179.7404 -179.868 0.1199 -0.1513 179.8241 179.9863 -0.0383 -0.0899 -179.9506 179.9221 0.0615 179.4862 -0.2295 -0.6546 179.6297 -1.7263 178.5196 178.0037 -1.7503 -178.0886 0.3551 2.1761 -179.3802 -179.8283 0.0597 -0.0873 179.8006 0.4754 179.8467 -179.2846 0.0867 0.0665 -179.9167 -179.8226 0.1942 -0.0454 -179.9074 179.9378 0.0758 -179.9576 0.0435 -0.0971 179.904 -0.6673 179.4407 179.3316 -0.5604 179.306 -0.0644 -0.6929 179.9367 -179.6696 0.3136 0.2167 -179.8002 1.5096 179.7091 -178.3847 -0.1852 -0.0578 179.9505 179.9589 -0.0328 -0.1216 179.9938 179.87 -0.0146 0.1591 -179.6996 -179.9545 0.1868 178.0975 -0.0056 -2.0373 179.8597 178.1911 -1.7855 -0.163 179.8604 -175.3336 4.6753 0.0057 -179.9855 175.6516 -4.0803 -0.0506 -179.7825 0.1518 179.9454 -179.8576 -0.064 179.6129 -0.2551 -0.1806 179.9513 -179.8288 0.105 0.0376 179.9713 179.8933 0.2098 0.0188 -179.6647 -0.0571 179.926 -179.9897 -0.0066 0.019 179.9877 -179.9642 0.0044 0.0382 179.9623 -179.9303 -0.0061 -0.0566 179.6138 -179.9822 -0.3118 -0.0612 179.6634 -179.7381 -0.0136 -172.9774 6.8836 -0.1041 179.7569 172.45 -7.342 0.0057 -179.7862 0.1771 -179.9501 -179.6772 0.1955 -0.1487 179.7825 179.9807 -0.0881 0.0578 179.9326 -179.8734 0.0013 0.0156 179.7984 -179.8613 -0.0785</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="188">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</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-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">
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</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Red2BG is reusing G-inverse.</scalar>
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<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 1 out of a maximum of 2</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="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
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<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 72.03 degrees.</array>
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<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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</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">0.000022 0.000003 0.002515 0.000605</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 YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-3.079642e-08</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.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C29H23MnN5(2+,6)</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.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1378466 0.0839101 0.0728496</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= 24090 NPrTT= 132024 LenC2= 18109 LenP2D= 54759.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 6 Len= 172</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 640 RedAO= T EigKep= 3.64D-04 NBF= 640</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 640 1.00D-06 EigRej= -1.00D+00 NBFU= 640</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= 649 651 651 654 654 MxSgAt= 58 MxSgA2= 58.</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="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-1496.62467038232</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1496.62467038</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
</list>
</list>
<module cmlx:templateRef="ssquared">
<list cmlx:templateRef="ssquared">
<scalar dataType="xsd:double" dictRef="g:ssquared">8.7547</scalar>
</list>
</module>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.439811632287e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.070194791434e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">4.121383924330e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=     1421274 IEndB=     1421274 NGot= 13421772800 MDV= 13420817471</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420817471 LenY= 13420355751</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">8.7547</scalar>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</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= 13421770936 using IRadAn= 2.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 610000000 NMat= 177 IRICut= 442 DoRegI=T DoRafI=T ISym2E= 2.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 1.27D-13 1.00D-09 XBig12= 1.41D+03 1.49D+01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 1.27D-13 1.00D-09 XBig12= 2.20D+02 1.42D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 1.27D-13 1.00D-09 XBig12= 1.19D+00 7.79D-02.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 1.27D-13 1.00D-09 XBig12= 6.14D-03 7.89D-03.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 4 Test12= 1.27D-13 1.00D-09 XBig12= 3.83D-05 9.03D-04.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 5 Test12= 1.27D-13 1.00D-09 XBig12= 1.64D-07 2.54D-05.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 6 Test12= 1.27D-13 1.00D-09 XBig12= 6.49D-10 1.29D-06.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 7 Test12= 1.27D-13 1.00D-09 XBig12= 2.09D-12 7.36D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 1.27D-13 1.00D-09 XBig12= 1.50D-14 5.62D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 1.27D-13 1.00D-09 XBig12= 7.87D-15 5.33D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 10 Test12= 1.27D-13 1.00D-09 XBig12= 1.35D-14 5.68D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 11 Test12= 1.27D-13 1.00D-09 XBig12= 1.47D-14 5.64D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 12 Test12= 1.27D-13 1.00D-09 XBig12= 1.46D-14 5.90D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 13 Test12= 1.27D-13 1.00D-09 XBig12= 3.33D-15 3.22D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 14 Test12= 1.27D-13 1.00D-09 XBig12= 1.42D-15 3.31D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1180 with 177 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 540.53 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.kinetic">
<module>
<scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
<array dataType="xsd:integer" dictRef="x:serial" size="15">116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
<array dataType="xsd:string" dictRef="x:label" size="15">O O O O O O O O O O V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="15">-0.276023 -0.268005 -0.265122 -0.261997 -0.259597 -0.254284 -0.236943 -0.236402 -0.225489 -0.212884 -0.091893 -0.082432 -0.075152 -0.056119 -0.050795</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="15">4.119681 2.686096 1.847418 1.162802 2.705840 4.151734 1.824576 3.733721 1.398213 4.674172 1.628258 1.457256 1.470494 1.571499 1.519011</array>
</module>
<module>
<scalar dataType="xsd:string" dictRef="g:spintype">beta</scalar>
<array dataType="xsd:integer" dictRef="x:serial" size="15">116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
<array dataType="xsd:string" dictRef="x:label" size="15">O O O O O V V V V V V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="15">-0.264782 -0.262188 -0.261667 -0.236867 -0.225984 -0.095870 -0.084122 -0.076712 -0.062586 -0.052553 -0.048242 -0.044697 -0.033927 -0.022605 -0.016366</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="15">1.246240 1.200885 1.152745 1.245980 1.203622 1.633515 1.537201 1.515553 1.803365 1.638216 1.542762 1.547163 1.416122 2.336114 4.873462</array>
</module>
<scalar dataType="xsd:string" dictRef="g:totalkineticener">1.439811632287D+03</scalar>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">622.075 4.973 615.305 88.354 -37.757 384.217</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">742.228 9.179 710.740 110.550 -48.525 453.589</array>
</module>
<module cmlx:templateRef="l601.fermi">
<list cmlx:templateRef="fermi.atom">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:string" dictRef="x:elementType" size="58">Mn C C C C C C C C C C C C C C N N N C H H H H H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C H H H H H</array>
<array dataType="xsd:integer" dictRef="x:isotopeNumber" size="58">55 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00003 0.00141 0.00091 -0.00009 -0.00020 0.00003 0.00033 0.00143 0.00031 -0.00018 -0.00055 0.00013 0.00088 0.00139 0.00217 0.04687 0.04677 0.04133 0.00253 0.00017 -0.00010 0.00025 0.00030 -0.00016 0.00030 0.00027 -0.00009 0.00018 0.00053 0.00053 0.01625 0.00251 0.00023 0.00069 -0.00043 0.00061 -0.00038 0.00060 0.00096 0.00485 0.00027 0.00013 0.00004 -0.00007 0.00004 -0.00006 0.00047 0.03759 0.00354 0.00126 0.00092 0.00031 0.00147 0.00049 0.00014 -0.00009 0.00019 0.00020</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00678 0.31594 0.20468 -0.01934 -0.04509 0.00770 0.07391 0.32233 0.07060 -0.04028 -0.12281 0.02920 0.19830 0.31248 0.48775 3.02877 3.02233 2.67083 0.56881 0.14935 -0.08507 0.22413 0.26898 -0.13885 0.26615 0.23739 -0.07948 0.16525 0.46964 0.47822 1.05012 0.56355 0.05093 0.15527 -0.09770 0.13787 -0.08549 0.13568 0.21593 1.09046 0.24445 0.11747 0.03554 -0.05930 0.03830 -0.04922 0.42097 2.42886 0.79515 0.28412 0.20610 0.06897 0.33136 0.43957 0.12542 -0.08479 0.16894 0.17886</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00242 0.11274 0.07303 -0.00690 -0.01609 0.00275 0.02637 0.11502 0.02519 -0.01437 -0.04382 0.01042 0.07076 0.11150 0.17404 1.08074 1.07844 0.95302 0.20297 0.05329 -0.03035 0.07997 0.09598 -0.04954 0.09497 0.08471 -0.02836 0.05897 0.16758 0.17064 0.37471 0.20109 0.01817 0.05540 -0.03486 0.04920 -0.03050 0.04841 0.07705 0.38910 0.08722 0.04192 0.01268 -0.02116 0.01366 -0.01756 0.15021 0.86668 0.28373 0.10138 0.07354 0.02461 0.11824 0.15685 0.04475 -0.03026 0.06028 0.06382</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="58">0.00226 0.10539 0.06827 -0.00645 -0.01504 0.00257 0.02465 0.10752 0.02355 -0.01344 -0.04097 0.00974 0.06615 0.10423 0.16270 1.01029 1.00814 0.89089 0.18974 0.04982 -0.02838 0.07476 0.08972 -0.04631 0.08878 0.07918 -0.02651 0.05512 0.15665 0.15952 0.35028 0.18798 0.01699 0.05179 -0.03259 0.04599 -0.02852 0.04526 0.07203 0.36374 0.08154 0.03918 0.01186 -0.01978 0.01277 -0.01642 0.14042 0.81018 0.26523 0.09477 0.06875 0.02300 0.11053 0.14662 0.04183 -0.02828 0.05635 0.05966</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:double" dictRef="g:spindipole.xx" size="58">0.032024 -0.008170 -0.005025 -0.002397 0.000942 0.018792 0.010651 0.006860 0.010902 0.020704 0.004622 -0.001376 -0.004782 -0.007783 -0.022260 -0.058425 0.129789 -0.063487 -0.022056 -0.004607 -0.002627 0.000169 0.004560 0.004862 0.005037 0.000958 -0.002292 -0.004667 -0.015143 -0.013821 0.124985 0.019538 0.013219 0.008516 0.006270 0.002076 0.005494 0.006141 0.019506 0.042074 0.001101 0.004686 0.003519 0.002808 0.002975 0.006136 0.033050 -0.034383 -0.021662 -0.007206 -0.002544 0.000046 0.007292 -0.023110 -0.004740 -0.001420 0.001478 0.013305</array>
<array dataType="xsd:double" dictRef="g:spindipole.yy" size="58">0.041918 0.018123 0.007260 0.009714 0.012970 -0.009697 -0.005665 -0.009549 -0.006074 -0.011613 0.010468 0.008991 0.007110 0.017781 0.041433 0.136780 -0.088843 0.138515 0.040828 0.009461 0.005604 0.003185 -0.002142 -0.003712 -0.002562 0.002644 0.005334 0.009521 0.035217 0.033543 -0.064744 -0.011280 -0.006965 -0.004475 -0.003130 -0.001164 -0.002659 -0.002961 -0.009601 -0.020797 -0.002432 -0.002561 -0.001805 -0.001413 -0.001447 -0.002809 -0.014005 -0.076304 -0.014422 -0.008308 -0.004075 -0.008633 -0.018006 -0.006868 -0.003133 -0.003265 -0.004098 -0.009228</array>
<array dataType="xsd:double" dictRef="g:spindipole.zz" size="58">-0.073941 -0.009953 -0.002235 -0.007317 -0.013912 -0.009096 -0.004986 0.002689 -0.004828 -0.009090 -0.015090 -0.007615 -0.002328 -0.009998 -0.019173 -0.078355 -0.040946 -0.075028 -0.018772 -0.004855 -0.002977 -0.003355 -0.002418 -0.001151 -0.002475 -0.003602 -0.003042 -0.004854 -0.020074 -0.019722 -0.060241 -0.008258 -0.006255 -0.004041 -0.003141 -0.000912 -0.002835 -0.003180 -0.009906 -0.021277 0.001331 -0.002126 -0.001714 -0.001395 -0.001527 -0.003326 -0.019045 0.110687 0.036084 0.015515 0.006619 0.008586 0.010714 0.029977 0.007873 0.004685 0.002621 -0.004077</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
<array dataType="xsd:double" dictRef="g:spindipole.xy" size="58">0.006087 0.002094 0.004515 0.009818 0.027055 0.022821 0.005825 0.000414 -0.005107 -0.021574 -0.027365 -0.010425 -0.005107 -0.003441 0.001917 -0.076277 0.004759 0.063383 -0.004207 -0.001180 0.002662 0.006264 0.004909 0.000185 -0.004620 -0.006502 -0.003108 0.000530 0.018434 -0.019822 0.024637 0.019773 0.006129 0.002061 0.000911 0.000046 -0.000948 -0.002695 -0.001278 -0.010007 0.019749 0.004466 0.001148 0.000098 -0.000895 -0.003923 -0.025780 -0.004524 -0.006531 0.000033 -0.004132 0.003014 0.006813 0.005207 -0.000543 -0.000566 0.002082 0.020402</array>
<array dataType="xsd:double" dictRef="g:spindipole.xz" size="58">-0.001144 0.001466 -0.002376 0.004130 0.012943 0.019422 0.011219 0.003034 0.011511 0.019563 0.013175 0.004265 -0.001857 0.001303 -0.001736 0.013373 0.112821 0.012762 -0.002330 0.000158 0.000376 0.002987 0.005142 0.004231 0.005205 0.002957 0.000401 0.000131 0.003705 0.004446 -0.037558 -0.022538 -0.007646 -0.002941 -0.001226 -0.000233 0.000562 0.001921 -0.000057 0.004177 -0.021940 -0.004932 -0.001353 -0.000242 0.000681 0.003189 0.019255 -0.090405 -0.009152 -0.007844 -0.004717 -0.012557 -0.027952 0.007611 -0.001824 -0.003967 -0.006770 -0.023787</array>
<array dataType="xsd:double" dictRef="g:spindipole.yz" size="58">-0.009177 0.001609 0.002676 0.005538 0.013861 0.011067 0.003107 -0.000053 -0.002585 -0.009815 -0.013212 -0.005255 -0.002636 -0.000952 0.002249 -0.037877 0.002636 0.040153 -0.002246 -0.000411 0.001662 0.003592 0.002626 0.000085 -0.002347 -0.003199 -0.001396 0.000544 0.009651 -0.010670 -0.009957 -0.008118 -0.004917 0.002491 -0.001845 0.002860 -0.001533 0.001942 -0.001625 0.007201 -0.020534 -0.002480 -0.000316 0.000122 -0.000184 -0.001344 -0.009513 0.012862 0.019081 0.006981 -0.001357 -0.000724 -0.011996 0.030534 0.004992 0.000754 -0.002049 -0.013698</array>
</list>
</module>
<module cmlx:templateRef="l601.anisospin">
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0062 0.0781 0.9969 0.909 -0.4158 0.0269 0.4167 0.9061 -0.0736</matrix>
<vector3 dictRef="g:coupling.au">-0.0747 0.0292 0.0455</vector3>
<vector3 dictRef="g:coupling.mhz">-9.852 3.853 5.998</vector3>
<vector3 dictRef="g:coupling.g">-3.515 1.375 2.14</vector3>
<vector3 dictRef="g:coupling.ten">-3.286 1.285 2.001</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">Mn</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">55</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4809 -0.014 0.8767 0.873 -0.1009 0.4773 0.0818 0.9948 0.0607</matrix>
<vector3 dictRef="g:coupling.au">-0.0108 -0.0076 0.0184</vector3>
<vector3 dictRef="g:coupling.mhz">-1.447 -1.021 2.468</vector3>
<vector3 dictRef="g:coupling.g">-0.516 -0.364 0.881</vector3>
<vector3 dictRef="g:coupling.ten">-0.483 -0.341 0.823</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8199 -0.322 0.4734 -0.5018 -0.006 0.865 0.2757 0.9467 0.1665</matrix>
<vector3 dictRef="g:coupling.au">-0.0082 -9.0E-4 0.009</vector3>
<vector3 dictRef="g:coupling.mhz">-1.096 -0.117 1.214</vector3>
<vector3 dictRef="g:coupling.g">-0.391 -0.042 0.433</vector3>
<vector3 dictRef="g:coupling.ten">-0.366 -0.039 0.405</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5 0.0058 0.866 0.7223 -0.5489 0.4208 0.4778 0.8359 0.2702</matrix>
<vector3 dictRef="g:coupling.au">-0.0097 -0.0075 0.0171</vector3>
<vector3 dictRef="g:coupling.mhz">-1.297 -1.0 2.297</vector3>
<vector3 dictRef="g:coupling.g">-0.463 -0.357 0.82</vector3>
<vector3 dictRef="g:coupling.ten">-0.433 -0.334 0.766</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7174 -0.3078 -0.625 0.3582 -0.6066 0.7098 0.5976 0.7331 0.3249</matrix>
<vector3 dictRef="g:coupling.au">-0.0219 -0.0192 0.0412</vector3>
<vector3 dictRef="g:coupling.mhz">-2.944 -2.58 5.524</vector3>
<vector3 dictRef="g:coupling.g">-1.051 -0.921 1.971</vector3>
<vector3 dictRef="g:coupling.ten">-0.982 -0.861 1.843</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4604 0.8854 -0.0646 -0.3874 -0.1349 0.912 0.7987 0.4449 0.4051</matrix>
<vector3 dictRef="g:coupling.au">-0.0224 -0.019 0.0414</vector3>
<vector3 dictRef="g:coupling.mhz">-3.002 -2.547 5.549</vector3>
<vector3 dictRef="g:coupling.g">-1.071 -0.909 1.98</vector3>
<vector3 dictRef="g:coupling.ten">-1.001 -0.85 1.851</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4592 -0.0164 0.8882 -0.243 0.964 -0.1078 0.8545 0.2653 0.4466</matrix>
<vector3 dictRef="g:coupling.au">-0.0108 -0.0075 0.0183</vector3>
<vector3 dictRef="g:coupling.mhz">-1.455 -1.004 2.459</vector3>
<vector3 dictRef="g:coupling.g">-0.519 -0.358 0.877</vector3>
<vector3 dictRef="g:coupling.ten">-0.485 -0.335 0.82</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0273 0.9996 0.0111 -0.4645 -0.0225 0.8853 0.8852 0.019 0.4649</matrix>
<vector3 dictRef="g:coupling.au">-0.0096 0.0011 0.0085</vector3>
<vector3 dictRef="g:coupling.mhz">-1.283 0.147 1.136</vector3>
<vector3 dictRef="g:coupling.g">-0.458 0.053 0.405</vector3>
<vector3 dictRef="g:coupling.ten">-0.428 0.049 0.379</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4715 -0.0269 0.8814 0.1891 0.9732 0.1308 0.8613 -0.2284 0.4538</matrix>
<vector3 dictRef="g:coupling.au">-0.0109 -0.0074 0.0183</vector3>
<vector3 dictRef="g:coupling.mhz">-1.464 -0.995 2.459</vector3>
<vector3 dictRef="g:coupling.g">-0.522 -0.355 0.877</vector3>
<vector3 dictRef="g:coupling.ten">-0.488 -0.332 0.82</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4457 0.8952 0.005 -0.3602 0.1742 0.9165 0.8195 -0.4103 0.4</matrix>
<vector3 dictRef="g:coupling.au">-0.0224 -0.0186 0.0411</vector3>
<vector3 dictRef="g:coupling.mhz">-3.007 -2.502 5.509</vector3>
<vector3 dictRef="g:coupling.g">-1.073 -0.893 1.966</vector3>
<vector3 dictRef="g:coupling.ten">-1.003 -0.835 1.838</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5289 -0.1039 0.8423 0.5592 0.7038 0.438 -0.6383 0.7027 -0.3142</matrix>
<vector3 dictRef="g:coupling.au">-0.0217 -0.0195 0.0412</vector3>
<vector3 dictRef="g:coupling.mhz">-2.916 -2.616 5.533</vector3>
<vector3 dictRef="g:coupling.g">-1.041 -0.934 1.974</vector3>
<vector3 dictRef="g:coupling.ten">-0.973 -0.873 1.846</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4581 -0.0055 0.8889 0.7238 0.5781 0.3766 -0.516 0.8159 -0.2608</matrix>
<vector3 dictRef="g:coupling.au">-0.0098 -0.0075 0.0173</vector3>
<vector3 dictRef="g:coupling.mhz">-1.312 -1.004 2.317</vector3>
<vector3 dictRef="g:coupling.g">-0.468 -0.358 0.827</vector3>
<vector3 dictRef="g:coupling.ten">-0.438 -0.335 0.773</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8254 0.3561 0.438 -0.4667 -0.0061 0.8844 -0.3176 0.9344 -0.1611</matrix>
<vector3 dictRef="g:coupling.au">-0.008 -0.0013 0.0093</vector3>
<vector3 dictRef="g:coupling.mhz">-1.07 -0.178 1.248</vector3>
<vector3 dictRef="g:coupling.g">-0.382 -0.064 0.445</vector3>
<vector3 dictRef="g:coupling.ten">-0.357 -0.06 0.416</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4413 -0.0234 0.8971 0.8875 0.1365 0.4401 -0.1327 0.9904 -0.0394</matrix>
<vector3 dictRef="g:coupling.au">-0.0106 -0.0077 0.0183</vector3>
<vector3 dictRef="g:coupling.mhz">-1.424 -1.029 2.453</vector3>
<vector3 dictRef="g:coupling.g">-0.508 -0.367 0.875</vector3>
<vector3 dictRef="g:coupling.ten">-0.475 -0.343 0.818</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9069 -0.0415 0.4194 -0.4204 -0.0206 0.9071 0.029 0.9989 0.0362</matrix>
<vector3 dictRef="g:coupling.au">-0.0232 -0.0184 0.0416</vector3>
<vector3 dictRef="g:coupling.mhz">-3.107 -2.472 5.578</vector3>
<vector3 dictRef="g:coupling.g">-1.108 -0.882 1.99</vector3>
<vector3 dictRef="g:coupling.ten">-1.036 -0.824 1.861</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6148 -0.0774 0.7849 0.7201 0.3508 0.5987 -0.3216 0.9333 -0.1599</matrix>
<vector3 dictRef="g:coupling.au">-0.0851 -0.0845 0.1696</vector3>
<vector3 dictRef="g:coupling.mhz">-3.282 -3.257 6.539</vector3>
<vector3 dictRef="g:coupling.g">-1.171 -1.162 2.333</vector3>
<vector3 dictRef="g:coupling.ten">-1.095 -1.087 2.181</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4446 -0.0297 0.8952 -0.0309 0.9994 0.0178 0.8952 0.0198 0.4452</matrix>
<vector3 dictRef="g:coupling.au">-0.0971 -0.0889 0.186</vector3>
<vector3 dictRef="g:coupling.mhz">-3.744 -3.43 7.174</vector3>
<vector3 dictRef="g:coupling.g">-1.336 -1.224 2.56</vector3>
<vector3 dictRef="g:coupling.ten">-1.249 -1.144 2.393</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6075 0.0299 0.7938 0.7459 -0.3222 0.583 0.2732 0.9462 0.1734</matrix>
<vector3 dictRef="g:coupling.au">-0.0833 -0.0809 0.1642</vector3>
<vector3 dictRef="g:coupling.mhz">-3.212 -3.12 6.332</vector3>
<vector3 dictRef="g:coupling.g">-1.146 -1.113 2.259</vector3>
<vector3 dictRef="g:coupling.ten">-1.071 -1.041 2.112</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.885 0.0738 0.4598 -0.4611 9.0E-4 0.8873 -0.0651 0.9973 -0.0348</matrix>
<vector3 dictRef="g:coupling.au">-0.0236 -0.0176 0.0412</vector3>
<vector3 dictRef="g:coupling.mhz">-3.169 -2.357 5.526</vector3>
<vector3 dictRef="g:coupling.g">-1.131 -0.841 1.972</vector3>
<vector3 dictRef="g:coupling.ten">-1.057 -0.786 1.843</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4756 -0.0139 0.8795 0.8757 0.0872 0.4749 -0.0832 0.9961 -0.0293</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0046 0.0096</vector3>
<vector3 dictRef="g:coupling.mhz">-2.633 -2.475 5.107</vector3>
<vector3 dictRef="g:coupling.g">-0.939 -0.883 1.822</vector3>
<vector3 dictRef="g:coupling.ten">-0.878 -0.825 1.704</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.818 -0.3266 0.4736 -0.5041 -0.0105 0.8636 0.277 0.9451 0.1733</matrix>
<vector3 dictRef="g:coupling.au">-0.0035 -0.0032 0.0067</vector3>
<vector3 dictRef="g:coupling.mhz">-1.853 -1.716 3.569</vector3>
<vector3 dictRef="g:coupling.g">-0.661 -0.612 1.273</vector3>
<vector3 dictRef="g:coupling.ten">-0.618 -0.572 1.19</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4799 -0.0176 0.8771 -0.6535 0.6742 -0.3441 0.5853 0.7384 0.335</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
<vector3 dictRef="g:coupling.mhz">-2.7 -2.519 5.219</vector3>
<vector3 dictRef="g:coupling.g">-0.963 -0.899 1.862</vector3>
<vector3 dictRef="g:coupling.ten">-0.901 -0.84 1.741</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4506 -0.0432 0.8917 -0.3934 0.9062 -0.1549 0.8014 0.4206 0.4254</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0099</vector3>
<vector3 dictRef="g:coupling.mhz">-2.744 -2.52 5.264</vector3>
<vector3 dictRef="g:coupling.g">-0.979 -0.899 1.878</vector3>
<vector3 dictRef="g:coupling.ten">-0.915 -0.84 1.756</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0278 0.9995 0.0128 -0.4581 -0.0241 0.8886 0.8884 0.0189 0.4586</matrix>
<vector3 dictRef="g:coupling.au">-0.0037 -0.0033 0.007</vector3>
<vector3 dictRef="g:coupling.mhz">-1.982 -1.779 3.761</vector3>
<vector3 dictRef="g:coupling.g">-0.707 -0.635 1.342</vector3>
<vector3 dictRef="g:coupling.ten">-0.661 -0.593 1.255</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4662 -0.0307 0.8842 0.3275 0.9224 0.2047 0.8218 -0.385 0.42</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0099</vector3>
<vector3 dictRef="g:coupling.mhz">-2.742 -2.52 5.262</vector3>
<vector3 dictRef="g:coupling.g">-0.978 -0.899 1.877</vector3>
<vector3 dictRef="g:coupling.ten">-0.914 -0.841 1.755</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4394 0.0021 0.8983 0.6409 0.7014 0.3118 -0.6294 0.7128 -0.3095</matrix>
<vector3 dictRef="g:coupling.au">-0.0051 -0.0047 0.0098</vector3>
<vector3 dictRef="g:coupling.mhz">-2.697 -2.518 5.216</vector3>
<vector3 dictRef="g:coupling.g">-0.962 -0.899 1.861</vector3>
<vector3 dictRef="g:coupling.ten">-0.9 -0.84 1.74</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8254 0.3613 0.4338 -0.4578 -0.0213 0.8888 -0.3304 0.9322 -0.1478</matrix>
<vector3 dictRef="g:coupling.au">-0.0034 -0.0032 0.0067</vector3>
<vector3 dictRef="g:coupling.mhz">-1.837 -1.715 3.552</vector3>
<vector3 dictRef="g:coupling.g">-0.655 -0.612 1.267</vector3>
<vector3 dictRef="g:coupling.ten">-0.613 -0.572 1.185</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4205 -0.0187 0.9071 0.9065 -0.0501 0.4192 0.0376 0.9986 0.038</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0046 0.0096</vector3>
<vector3 dictRef="g:coupling.mhz">-2.628 -2.473 5.101</vector3>
<vector3 dictRef="g:coupling.g">-0.938 -0.882 1.82</vector3>
<vector3 dictRef="g:coupling.ten">-0.877 -0.825 1.702</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5182 0.0227 0.8549 0.7979 -0.347 0.4929 0.3079 0.9376 0.1617</matrix>
<vector3 dictRef="g:coupling.au">-0.0221 -0.0209 0.0429</vector3>
<vector3 dictRef="g:coupling.mhz">-11.772 -11.136 22.908</vector3>
<vector3 dictRef="g:coupling.g">-4.201 -3.974 8.174</vector3>
<vector3 dictRef="g:coupling.ten">-3.927 -3.715 7.641</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4655 0.0039 0.885 0.8183 0.3829 0.4287 -0.3372 0.9238 -0.1814</matrix>
<vector3 dictRef="g:coupling.au">-0.0221 -0.0208 0.0429</vector3>
<vector3 dictRef="g:coupling.mhz">-11.795 -11.08 22.875</vector3>
<vector3 dictRef="g:coupling.g">-4.209 -3.954 8.163</vector3>
<vector3 dictRef="g:coupling.ten">-3.935 -3.696 7.63</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0415 0.7211 0.6916 0.2285 -0.6807 0.696 0.9727 0.1291 -0.193</matrix>
<vector3 dictRef="g:coupling.au">-0.0729 -0.0628 0.1357</vector3>
<vector3 dictRef="g:coupling.mhz">-2.811 -2.423 5.234</vector3>
<vector3 dictRef="g:coupling.g">-1.003 -0.865 1.868</vector3>
<vector3 dictRef="g:coupling.ten">-0.938 -0.808 1.746</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5763 0.5931 -0.5622 0.047 0.7108 0.7018 0.8159 0.3781 -0.4375</matrix>
<vector3 dictRef="g:coupling.au">-0.0228 -0.018 0.0408</vector3>
<vector3 dictRef="g:coupling.mhz">-3.059 -2.414 5.473</vector3>
<vector3 dictRef="g:coupling.g">-1.092 -0.861 1.953</vector3>
<vector3 dictRef="g:coupling.ten">-1.02 -0.805 1.826</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0475 0.6985 0.714 -0.4413 0.6559 -0.6123 0.8961 0.286 -0.3394</matrix>
<vector3 dictRef="g:coupling.au">-0.0116 -0.0065 0.0181</vector3>
<vector3 dictRef="g:coupling.mhz">-1.553 -0.872 2.425</vector3>
<vector3 dictRef="g:coupling.g">-0.554 -0.311 0.865</vector3>
<vector3 dictRef="g:coupling.ten">-0.518 -0.291 0.809</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2148 0.7001 -0.681 0.0604 0.7054 0.7062 0.9748 0.1106 -0.1938</matrix>
<vector3 dictRef="g:coupling.au">-0.0075 -0.0018 0.0093</vector3>
<vector3 dictRef="g:coupling.mhz">-1.01 -0.242 1.253</vector3>
<vector3 dictRef="g:coupling.g">-0.361 -0.086 0.447</vector3>
<vector3 dictRef="g:coupling.ten">-0.337 -0.081 0.418</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0212 0.6997 0.7141 -0.1887 0.7042 -0.6844 0.9818 0.1202 -0.1469</matrix>
<vector3 dictRef="g:coupling.au">-0.005 -0.0016 0.0066</vector3>
<vector3 dictRef="g:coupling.mhz">-0.669 -0.212 0.881</vector3>
<vector3 dictRef="g:coupling.g">-0.239 -0.076 0.314</vector3>
<vector3 dictRef="g:coupling.ten">-0.223 -0.071 0.294</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0326 0.7216 -0.6915 0.396 0.6446 0.654 0.9177 -0.2526 -0.3067</matrix>
<vector3 dictRef="g:coupling.au">-0.0039 0.0018 0.0021</vector3>
<vector3 dictRef="g:coupling.mhz">-0.524 0.237 0.287</vector3>
<vector3 dictRef="g:coupling.g">-0.187 0.085 0.103</vector3>
<vector3 dictRef="g:coupling.ten">-0.175 0.079 0.096</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0258 0.6928 0.7207 0.1541 0.7096 -0.6876 0.9877 -0.1288 0.0884</matrix>
<vector3 dictRef="g:coupling.au">-0.0043 -0.0014 0.0057</vector3>
<vector3 dictRef="g:coupling.mhz">-0.575 -0.185 0.761</vector3>
<vector3 dictRef="g:coupling.g">-0.205 -0.066 0.271</vector3>
<vector3 dictRef="g:coupling.ten">-0.192 -0.062 0.254</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.262 0.688 -0.6768 0.0634 0.6875 0.7234 0.963 -0.2324 0.1365</matrix>
<vector3 dictRef="g:coupling.au">-0.0059 -0.0012 0.0071</vector3>
<vector3 dictRef="g:coupling.mhz">-0.792 -0.156 0.948</vector3>
<vector3 dictRef="g:coupling.g">-0.282 -0.056 0.338</vector3>
<vector3 dictRef="g:coupling.ten">-0.264 -0.052 0.316</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0294 0.6789 0.7336 0.0325 0.7329 -0.6796 0.999 -0.0438 5.0E-4</matrix>
<vector3 dictRef="g:coupling.au">-0.0114 -0.0082 0.0196</vector3>
<vector3 dictRef="g:coupling.mhz">-1.531 -1.094 2.625</vector3>
<vector3 dictRef="g:coupling.g">-0.546 -0.39 0.937</vector3>
<vector3 dictRef="g:coupling.ten">-0.511 -0.365 0.876</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1397 0.7151 -0.6849 0.0676 0.6832 0.7271 0.9879 -0.1479 0.0471</matrix>
<vector3 dictRef="g:coupling.au">-0.0296 -0.0141 0.0438</vector3>
<vector3 dictRef="g:coupling.mhz">-3.978 -1.895 5.874</vector3>
<vector3 dictRef="g:coupling.g">-1.42 -0.676 2.096</vector3>
<vector3 dictRef="g:coupling.ten">-1.327 -0.632 1.959</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1649 0.6438 0.7472 0.791 -0.5389 0.2897 -0.5891 -0.5433 0.5981</matrix>
<vector3 dictRef="g:coupling.au">-0.0212 -0.0204 0.0416</vector3>
<vector3 dictRef="g:coupling.mhz">-11.314 -10.877 22.191</vector3>
<vector3 dictRef="g:coupling.g">-4.037 -3.881 7.918</vector3>
<vector3 dictRef="g:coupling.ten">-3.774 -3.628 7.402</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0613 0.6782 0.7323 -0.5786 0.622 -0.5276 0.8133 0.3914 -0.4305</matrix>
<vector3 dictRef="g:coupling.au">-0.0048 -0.0046 0.0094</vector3>
<vector3 dictRef="g:coupling.mhz">-2.58 -2.46 5.04</vector3>
<vector3 dictRef="g:coupling.g">-0.92 -0.878 1.798</vector3>
<vector3 dictRef="g:coupling.ten">-0.86 -0.821 1.681</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0261 0.7064 0.7074 -0.3045 0.6796 -0.6674 0.9522 0.198 -0.2328</matrix>
<vector3 dictRef="g:coupling.au">-0.0021 -0.002 0.0041</vector3>
<vector3 dictRef="g:coupling.mhz">-1.109 -1.072 2.182</vector3>
<vector3 dictRef="g:coupling.g">-0.396 -0.383 0.778</vector3>
<vector3 dictRef="g:coupling.ten">-0.37 -0.358 0.728</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.055 0.7165 -0.6955 0.0256 0.6973 0.7163 0.9982 0.0216 -0.0567</matrix>
<vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
<vector3 dictRef="g:coupling.mhz">-0.821 -0.685 1.507</vector3>
<vector3 dictRef="g:coupling.g">-0.293 -0.245 0.538</vector3>
<vector3 dictRef="g:coupling.ten">-0.274 -0.229 0.503</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0243 0.6821 0.7309 0.2386 0.706 -0.6668 0.9708 -0.1906 0.1456</matrix>
<vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
<vector3 dictRef="g:coupling.mhz">-0.895 -0.841 1.735</vector3>
<vector3 dictRef="g:coupling.g">-0.319 -0.3 0.619</vector3>
<vector3 dictRef="g:coupling.ten">-0.298 -0.28 0.579</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.032 0.6809 0.7317 0.439 0.6481 -0.6223 0.8979 -0.3411 0.2782</matrix>
<vector3 dictRef="g:coupling.au">-0.0044 -0.0042 0.0086</vector3>
<vector3 dictRef="g:coupling.mhz">-2.368 -2.228 4.596</vector3>
<vector3 dictRef="g:coupling.g">-0.845 -0.795 1.64</vector3>
<vector3 dictRef="g:coupling.ten">-0.79 -0.743 1.533</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0664 0.6908 0.72 -0.4826 -0.6094 0.6291 0.8733 -0.3892 0.2929</matrix>
<vector3 dictRef="g:coupling.au">-0.0264 -0.0246 0.051</vector3>
<vector3 dictRef="g:coupling.mhz">-14.084 -13.126 27.21</vector3>
<vector3 dictRef="g:coupling.g">-5.026 -4.684 9.709</vector3>
<vector3 dictRef="g:coupling.ten">-4.698 -4.378 9.076</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6873 -0.625 0.3701 0.5843 0.7784 0.2295 -0.4315 0.0585 0.9002</matrix>
<vector3 dictRef="g:coupling.au">-0.0789 -0.0759 0.1549</vector3>
<vector3 dictRef="g:coupling.mhz">-3.045 -2.928 5.972</vector3>
<vector3 dictRef="g:coupling.g">-1.086 -1.045 2.131</vector3>
<vector3 dictRef="g:coupling.ten">-1.016 -0.977 1.992</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.818 0.5726 -0.0558 -0.5522 0.7542 -0.3554 -0.1614 0.3215 0.9331</matrix>
<vector3 dictRef="g:coupling.au">-0.0256 -0.0186 0.0442</vector3>
<vector3 dictRef="g:coupling.mhz">-3.437 -2.5 5.937</vector3>
<vector3 dictRef="g:coupling.g">-1.226 -0.892 2.118</vector3>
<vector3 dictRef="g:coupling.ten">-1.146 -0.834 1.98</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6079 0.7099 -0.3556 0.7455 0.6644 0.052 -0.2732 0.2335 0.9332</matrix>
<vector3 dictRef="g:coupling.au">-0.0118 -0.0077 0.0196</vector3>
<vector3 dictRef="g:coupling.mhz">-1.588 -1.037 2.624</vector3>
<vector3 dictRef="g:coupling.g">-0.567 -0.37 0.936</vector3>
<vector3 dictRef="g:coupling.ten">-0.53 -0.346 0.875</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6737 0.6882 0.2693 -0.6221 0.7248 -0.2959 -0.3988 0.0319 0.9165</matrix>
<vector3 dictRef="g:coupling.au">-0.0086 0.0 0.0086</vector3>
<vector3 dictRef="g:coupling.mhz">-1.161 0.003 1.157</vector3>
<vector3 dictRef="g:coupling.g">-0.414 0.001 0.413</vector3>
<vector3 dictRef="g:coupling.ten">-0.387 0.001 0.386</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6157 0.6953 -0.3707 0.5274 0.7132 0.4618 -0.5854 -0.0889 0.8058</matrix>
<vector3 dictRef="g:coupling.au">-0.0109 -0.0069 0.0178</vector3>
<vector3 dictRef="g:coupling.mhz">-1.465 -0.922 2.387</vector3>
<vector3 dictRef="g:coupling.g">-0.523 -0.329 0.852</vector3>
<vector3 dictRef="g:coupling.ten">-0.489 -0.308 0.796</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3067 0.7909 0.5295 0.6873 -0.5689 0.4516 -0.6584 -0.2254 0.7181</matrix>
<vector3 dictRef="g:coupling.au">-0.0234 -0.0167 0.0401</vector3>
<vector3 dictRef="g:coupling.mhz">-3.139 -2.243 5.382</vector3>
<vector3 dictRef="g:coupling.g">-1.12 -0.8 1.921</vector3>
<vector3 dictRef="g:coupling.ten">-1.047 -0.748 1.795</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.741 -0.6253 0.2448 0.6593 0.6083 -0.4419 0.1275 0.4888 0.863</matrix>
<vector3 dictRef="g:coupling.au">-0.025 -0.0234 0.0484</vector3>
<vector3 dictRef="g:coupling.mhz">-13.334 -12.489 25.822</vector3>
<vector3 dictRef="g:coupling.g">-4.758 -4.456 9.214</vector3>
<vector3 dictRef="g:coupling.ten">-4.448 -4.166 8.613</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6089 0.7088 -0.3563 0.783 0.6091 -0.1265 -0.1273 0.356 0.9258</matrix>
<vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.01</vector3>
<vector3 dictRef="g:coupling.mhz">-2.762 -2.597 5.359</vector3>
<vector3 dictRef="g:coupling.g">-0.985 -0.927 1.912</vector3>
<vector3 dictRef="g:coupling.ten">-0.921 -0.866 1.788</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6815 0.6816 0.2664 -0.5838 0.7259 -0.3637 -0.4412 0.0923 0.8926</matrix>
<vector3 dictRef="g:coupling.au">-0.0035 -0.0032 0.0067</vector3>
<vector3 dictRef="g:coupling.mhz">-1.887 -1.701 3.588</vector3>
<vector3 dictRef="g:coupling.g">-0.673 -0.607 1.28</vector3>
<vector3 dictRef="g:coupling.ten">-0.629 -0.567 1.197</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.6338 0.6683 -0.3895 0.3981 0.7136 0.5764 -0.6632 -0.2102 0.7183</matrix>
<vector3 dictRef="g:coupling.au">-0.0049 -0.0046 0.0095</vector3>
<vector3 dictRef="g:coupling.mhz">-2.603 -2.45 5.053</vector3>
<vector3 dictRef="g:coupling.g">-0.929 -0.874 1.803</vector3>
<vector3 dictRef="g:coupling.ten">-0.868 -0.817 1.685</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT85421.900S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Wed Aug  7 02:50:31 2019</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">6-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.85062198e+00 5.04092563e-03 -2.78518433e-01</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">6.22075074e+02 4.97347145e+00 6.15305290e+02 8.83544299e+01 -3.77568215e+01 3.84217212e+02</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-8.2797 -0.0008 -0.0007 -0.0005 3.0759 16.2791 16.8338 19.4710 25.8700</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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<scalar dataType="xsd:double" dictRef="cc:s.vob">1.991</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">1.905</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">1.772</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.vob">1.671</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.vib">1.669</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.vob">1.404</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">1.133</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">1.108</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">1.008</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">1.006</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">0.927</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">0.905</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">0.876</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">0.871</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">0.852</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.vib">1.355</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.vob">0.788</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.828</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.vib">1.314</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.vob">0.735</scalar>
</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
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</list>
<list>
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<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.vib">1.205</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.vob">0.609</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.877</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.vib">1.201</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.vob">0.605</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.879</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.vib">1.196</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.vob">0.600</scalar>
</list>
<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">42</scalar>
<scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.883</scalar>
<scalar dataType="xsd:double" dictRef="cc:cv.vib">1.189</scalar>
<scalar dataType="xsd:double" dictRef="cc:s.vob">0.592</scalar>
</list>
</list>
<list cmlx:templateRef="totalv0">
<scalar dataType="xsd:double" dictRef="cc:q.v0">0.392645e+31</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.v0">30.594001</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.v0">70.445290</scalar>
</list>
<list cmlx:templateRef="vibv0">
<scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.503902e+14</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.vibv0">13.702346</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">31.550818</scalar>
</list>
<list cmlx:templateRef="elect">
<scalar dataType="xsd:double" dictRef="cc:q.elect">0.600000e+01</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.elect">0.778151</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.elect">1.791759</scalar>
</list>
<list cmlx:templateRef="trans">
<scalar dataType="xsd:double" dictRef="cc:q.trans">0.434363e+09</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.trans">8.637853</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.889391</scalar>
</list>
<list cmlx:templateRef="rot">
<scalar dataType="xsd:double" dictRef="cc:q.rot">0.298986e+08</scalar>
<scalar dataType="xsd:double" dictRef="cc:logq.rot">7.475650</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.213321</scalar>
</list>
</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">4.7038 0.0128 -0.7079</array>
<scalar dataType="xsd:double" dictRef="x:dipole">4.7568</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.6209 -114.4808 -159.5975</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4282 11.8801 -2.9155</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.6122 7.7523 -37.3644 3.4282 11.8801 -2.9155</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-101.3927 18.4534 -122.4024 100.8266 17.9049 86.2766 102.6558 -30.4496 45.7061 37.4194</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8608.2116 -4089.4500 -3082.2384 6.4453 334.7547 2.3992 29.0007 -258.2747 118.8291 -2589.7610 -2150.9753 -1545.2073 -242.5372 226.3304 49.9571</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="125">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="120">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
</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:string" dictRef="cc:electronicstate">6-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1496.6246704</scalar>
<scalar dataType="xsd:string" dictRef="x:S2">8.754692</scalar>
<scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
<scalar dataType="xsd:string" dictRef="x:S2A">8.750006</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.833E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.73E-5</scalar>
<scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4579062</scalar>
<scalar dataType="xsd:string" dictRef="x:Thermal">0.4872994</scalar>
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<atom elementType="H" id="a43" x3="6.72793945" y3="1.85720122" z3="-0.44793626"/>
<atom elementType="H" id="a44" x3="7.80642123" y3="0.56874056" z3="-2.26813554"/>
<atom elementType="H" id="a45" x3="6.53494565" y3="-1.14724385" z3="-3.533685"/>
<atom elementType="H" id="a46" x3="4.15123762" y3="-1.59520814" z3="-2.98765552"/>
<atom elementType="H" id="a47" x3="2.14144352" y3="-1.07286792" z3="-1.60020938"/>
<atom elementType="N" id="a48" x3="-1.71629953" y3="-0.09842311" z3="-1.47351335"/>
<atom elementType="C" id="a49" x3="-1.63762166" y3="0.83387438" z3="-2.44743459"/>
<atom elementType="C" id="a50" x3="-2.6311212" y3="1.00499782" z3="-3.40801969"/>
<atom elementType="C" id="a51" x3="-3.75826882" y3="0.18171884" z3="-3.36200517"/>
<atom elementType="C" id="a52" x3="-3.84611005" y3="-0.78404925" z3="-2.35724706"/>
<atom elementType="C" id="a53" x3="-2.80727516" y3="-0.891408" z3="-1.43580762"/>
<atom elementType="H" id="a54" x3="-0.74822174" y3="1.45594968" z3="-2.44415278"/>
<atom elementType="H" id="a55" x3="-2.51912139" y3="1.76831934" z3="-4.16989218"/>
<atom elementType="H" id="a56" x3="-4.55255199" y3="0.29111626" z3="-4.09338961"/>
<atom elementType="H" id="a57" x3="-4.70278955" y3="-1.44448827" z3="-2.28189698"/>
<atom elementType="H" id="a58" x3="-2.84178428" y3="-1.62737198" z3="-0.63958062"/>
</atomArray>
<bondArray>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a2 a20" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a3 a21" order="S"/>
<bond atomRefs2="a4 a5" order="S"/>
<bond atomRefs2="a4 a22" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a18" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a17" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a23" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a24" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a25" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a17" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a26" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a27" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a28" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a29" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a19 a30" order="S"/>
<bond atomRefs2="a31 a32" order="S"/>
<bond atomRefs2="a31 a40" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a32 a41" order="S"/>
<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a33 a42" order="S"/>
<bond atomRefs2="a34 a39" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a35 a36" order="S"/>
<bond atomRefs2="a35 a43" order="S"/>
<bond atomRefs2="a36 a37" order="S"/>
<bond atomRefs2="a36 a44" order="S"/>
<bond atomRefs2="a37 a38" order="S"/>
<bond atomRefs2="a37 a45" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a38 a46" order="S"/>
<bond atomRefs2="a39 a40" order="S"/>
<bond atomRefs2="a40 a47" order="S"/>
<bond atomRefs2="a48 a49" order="S"/>
<bond atomRefs2="a48 a53" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a54" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
<bond atomRefs2="a50 a55" order="S"/>
<bond atomRefs2="a51 a52" order="S"/>
<bond atomRefs2="a51 a56" order="S"/>
<bond atomRefs2="a52 a53" order="S"/>
<bond atomRefs2="a52 a57" order="S"/>
<bond atomRefs2="a53 a58" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">473.28184899999974</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C15H11N3.C9H7N.C5H5N.Mn/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-5-3-1;/h1-11H;1-7H;1-5H;">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,40,34,39,31;51,50,52,49,53,48;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.2;/rA:58MnC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2N2N2C3HHHHHHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s6s10;s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s48s52;s49;s50;s51;s52;s53;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
</module>
</module>
</module>
