<?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-N87</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/Cr_pbp_1_VAC/Cr_pbp_1_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">20-Apr-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">165</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H18CrN6O4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H18CrN6O4)]</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="0" id="zmat" spinMultiplicity="5">
<atomArray>
<atom elementType="Cr" id="a1" x3="0.0000" y3="0.0000" z3="0.0000"/>
<atom elementType="O" id="a2" x3="3.84202" y3="0.02687" z3="0.58434"/>
<atom elementType="C" id="a3" x3="2.69474" y3="0.2123" z3="0.21228"/>
<atom elementType="O" id="a4" x3="1.76211" y3="-0.83997" z3="0.26057"/>
<atom elementType="C" id="a5" x3="2.14353" y3="1.6066" z3="0.06017"/>
<atom elementType="C" id="a6" x3="2.65679" y3="2.74381" z3="0.69685"/>
<atom elementType="C" id="a7" x3="1.80537" y3="3.8578" z3="0.8920"/>
<atom elementType="C" id="a8" x3="0.43593" y3="3.79874" z3="0.54903"/>
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<atom elementType="O" id="a17" x3="-3.07558" y3="-2.24263" z3="-0.55343"/>
<atom elementType="N" id="a18" x3="-1.76963" y3="0.92951" z3="0.42162"/>
<atom elementType="N" id="a19" x3="0.88232" y3="1.63923" z3="-0.42161"/>
<atom elementType="H" id="a20" x3="3.64359" y3="2.74058" z3="1.1421"/>
<atom elementType="H" id="a21" x3="2.17202" y3="4.71523" z3="1.44199"/>
<atom elementType="H" id="a22" x3="-0.2411" y3="4.58112" z3="0.86806"/>
<atom elementType="H" id="a23" x3="-2.33692" y3="3.74718" z3="-1.37621"/>
<atom elementType="H" id="a24" x3="-4.28901" y3="2.37594" z3="-2.05161"/>
<atom elementType="H" id="a25" x3="-4.35963" y3="-0.03112" z3="-1.49801"/>
<atom elementType="N" id="a26" x3="0.0000" y3="0.0000" z3="2.1000"/>
<atom elementType="C" id="a27" x3="-0.27751" y3="1.1211" z3="2.8403"/>
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<atom elementType="C" id="a30" x3="0.06708" y3="-0.18424" z3="6.27235"/>
<atom elementType="C" id="a31" x3="0.39071" y3="-1.39041" z3="6.89309"/>
<atom elementType="C" id="a32" x3="0.69116" y3="-2.52377" z3="6.11986"/>
<atom elementType="C" id="a33" x3="0.66106" y3="-2.44665" z3="4.71948"/>
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<atom elementType="C" id="a47" x3="0.40505" y3="-1.39734" z3="-6.89744"/>
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<atom elementType="N" id="a51" x3="0.33444" y3="-1.13968" z3="-2.72662"/>
<atom elementType="H" id="a52" x3="-0.5840" y3="2.0408" z3="-2.43843"/>
<atom elementType="H" id="a53" x3="-0.56923" y3="1.94631" z3="-4.81034"/>
<atom elementType="H" id="a54" x3="-0.19858" y3="0.6634" z3="-6.88546"/>
<atom elementType="H" id="a55" x3="0.42351" y3="-1.45505" z3="-7.97842"/>
<atom elementType="H" id="a56" x3="1.00499" y3="-3.44086" z3="-6.61302"/>
<atom elementType="H" id="a57" x3="0.96725" y3="-3.31243" z3="-4.13444"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a26" order="S"/>
<bond atomRefs2="a1 a42" order="S"/>
<bond atomRefs2="a1 a18" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a16" order="S"/>
<bond atomRefs2="a1 a19" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a21" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a22" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a19" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a23" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a18" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a35" order="S"/>
<bond atomRefs2="a27 a28" order="S"/>
<bond atomRefs2="a27 a36" order="S"/>
<bond atomRefs2="a28 a29" order="S"/>
<bond atomRefs2="a28 a37" order="S"/>
<bond atomRefs2="a29 a34" order="S"/>
<bond atomRefs2="a29 a30" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a30 a38" order="S"/>
<bond atomRefs2="a31 a32" order="S"/>
<bond atomRefs2="a31 a39" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a32 a40" order="S"/>
<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a33 a41" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a42 a43" order="S"/>
<bond atomRefs2="a42 a51" order="S"/>
<bond atomRefs2="a43 a44" order="S"/>
<bond atomRefs2="a43 a52" order="S"/>
<bond atomRefs2="a44 a45" order="S"/>
<bond atomRefs2="a44 a53" order="S"/>
<bond atomRefs2="a45 a50" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a46 a47" order="S"/>
<bond atomRefs2="a46 a54" order="S"/>
<bond atomRefs2="a47 a48" order="S"/>
<bond atomRefs2="a47 a55" order="S"/>
<bond atomRefs2="a48 a49" order="S"/>
<bond atomRefs2="a48 a56" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a57" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
</bondArray>
<formula concise="C28H18CrN6O4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">536.3334999999998</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">5</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1S/C12H6N2O4.2C8H6N2.Cr/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-2-4-8-7(3-1)5-6-9-10-8;/h1-6H;2*1-6H;/q-4;2*-1;+6">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1,16-1,17-1,18.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:57CrO1C3OC3C3C3C3C3C3C3C3C3C3C3OO1NNHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s15;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
<array dataType="xsd:string" dictRef="g:command" size="3">/ichec/packages/gaussian/09e01/l1.exe "/localscratch/81443/Gau-35760.inp" -scrdir="/localscratch/81443/"</array>
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<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=Cr_pbp_1_VAC_HS.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>
</list>
<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>
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<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">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 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/Cr_pbp_1_VAC/Cr_pbp_1_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="57">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /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 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="65">4 16 18 19 26 42 3 4 5 6 19 7 20 8 21 9 22 10 19 11 18 12 23 13 24 14 25 15 18 16 17 27 35 28 36 29 37 30 34 31 38 32 39 33 40 34 41 35 43 51 44 52 45 53 46 50 47 54 48 55 49 56 50 57 51</array>
<array dataType="xsd:double" dictRef="cc:distance" size="65">1.9694 1.9549 2.0429 1.9087 2.1 2.1 1.2203 1.4069 1.507 1.4007 1.3505 1.4156 1.0826 1.413 1.0826 1.3946 1.0827 1.5569 1.4095 1.3981 1.392 1.4139 1.0826 1.4139 1.0828 1.4 1.0832 1.5379 1.3615 1.4233 1.2203 1.3718 1.3398 1.3892 1.0715 1.3863 1.0828 1.4041 1.4068 1.3946 1.0839 1.4045 1.0825 1.4028 1.0776 1.4011 1.0798 1.3685 1.377 1.3429 1.3828 1.0652 1.3812 1.0847 1.4005 1.4085 1.3937 1.0855 1.4003 1.0827 1.4029 1.0812 1.4005 1.0818 1.3679</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="114">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 A114</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="114">4 4 4 4 4 16 16 16 16 18 18 18 19 19 2 2 4 1 3 3 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 1 10 1 1 5 1 1 27 26 26 28 27 27 29 28 28 30 29 29 31 30 30 32 31 31 33 32 32 34 29 29 33 26 1 1 43 42 42 44 43 43 45 44 44 46 45 45 47 46 46 48 47 47 49 48 48 50 45 45 49 42</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 18 18 18 19 19 19 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="114">16 18 19 26 42 18 19 26 42 19 26 42 26 42 4 5 5 3 6 19 19 7 20 20 8 21 21 9 22 22 10 19 19 11 18 18 12 23 23 13 24 24 14 25 25 15 18 18 16 17 17 15 10 14 14 5 9 9 27 35 35 28 36 36 29 37 37 30 34 34 31 38 38 32 39 39 33 40 40 34 41 41 33 35 35 34 43 51 51 44 52 52 45 53 53 46 50 50 47 54 54 48 55 55 49 56 56 50 57 57 49 51 51 50</array>
<array dataType="xsd:double" dictRef="cc:angle" size="114">92.3413 160.3613 88.9636 82.397 97.603 92.4209 159.5285 97.6598 82.3402 93.1676 78.0894 101.9106 102.7608 77.2392 119.9417 121.0147 116.9361 105.6394 124.8377 113.5748 118.995 118.7612 121.2322 119.596 121.1023 119.3126 118.9889 118.315 120.2865 121.0025 124.1057 118.4589 115.431 122.9917 114.6732 118.3332 118.3473 121.3644 119.6397 120.8074 119.2649 119.0219 118.8409 119.3546 121.2111 121.4698 118.4169 116.3249 119.0114 119.8434 118.8859 103.1307 101.517 101.8501 122.6392 109.399 104.757 122.7254 122.6593 117.8293 119.5078 121.093 121.7508 117.1507 119.1401 119.5456 121.314 120.9743 118.7371 120.2879 119.8319 120.608 119.56 120.1663 119.8696 119.964 120.0411 119.5865 120.3721 120.0426 119.4508 120.5065 119.6292 119.5973 120.7734 121.9186 123.6651 117.8152 118.5195 121.8341 122.8153 115.3398 119.1497 119.5572 121.2927 120.6521 118.6282 120.7194 119.7504 120.7358 119.5138 119.9801 119.6237 120.3962 120.3819 119.4132 120.2048 120.0105 119.6624 120.3271 119.1577 119.6737 121.1685 122.1943</array>
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</list>
<list cmlx:templateRef="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="2">A115 A116</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="2">26 26</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="2">1 1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="2">42 42</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="2">4 4</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">180.0</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">180.0</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="194">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 D189 D190 D191 D192 D193 D194</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="194">16 18 19 26 42 4 18 19 26 42 4 4 16 16 19 19 26 26 42 42 4 4 16 16 18 18 26 26 42 42 4 4 16 16 18 18 19 19 27 27 35 35 4 4 16 16 18 18 19 19 2 5 2 2 4 4 3 3 19 19 3 3 6 6 5 5 20 20 6 6 21 21 7 7 22 22 8 8 19 19 8 8 10 10 9 9 18 18 9 9 11 11 10 10 23 23 11 11 24 24 12 12 25 25 13 13 18 18 13 13 15 15 14 17 1 1 35 35 1 27 26 26 36 36 27 27 37 37 28 28 34 34 28 28 30 30 29 29 38 38 30 30 39 39 31 31 40 40 32 32 41 41 29 33 1 1 51 51 1 43 42 42 52 52 43 43 53 53 44 44 50 50 44 44 46 46 45 45 54 54 46 46 55 55 47 47 56 56 48 48 57 57 45 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="194">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 1 1 1 1 1 1 1 1 26 26 26 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 50 50</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="194">4 4 4 4 4 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 26 26 42 42 42 42 42 42 42 42 42 42 42 42 4 4 5 5 5 5 6 6 6 6 19 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 11 11 11 11 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 27 27 27 27 35 35 28 28 28 28 29 29 29 29 30 30 30 30 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 43 43 43 43 51 51 44 44 44 44 45 45 45 45 46 46 46 46 50 50 50 50 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="194">3 3 3 3 3 15 15 15 15 15 10 14 10 14 10 14 10 14 10 14 5 9 5 9 5 9 5 9 5 9 27 35 27 35 27 35 27 35 43 51 43 51 43 51 43 51 43 51 43 51 1 1 6 19 6 19 7 20 7 20 1 9 1 9 8 21 8 21 9 22 9 22 10 19 10 19 11 18 11 18 1 5 1 5 12 23 12 23 1 14 1 14 13 24 13 24 14 25 14 25 15 18 15 18 16 17 16 17 1 10 1 10 1 1 28 36 28 36 34 34 29 37 29 37 30 34 30 34 31 38 31 38 33 35 33 35 32 39 32 39 33 40 33 40 34 41 34 41 29 35 29 35 26 26 44 52 44 52 50 50 45 53 45 53 46 50 46 50 47 54 47 54 49 51 49 51 48 55 48 55 49 56 49 56 50 57 50 57 45 51 45 51 42 42</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="194">168.3756 -87.7163 8.8149 -94.2051 85.7949 169.0017 8.0597 -97.6868 86.3622 -93.6378 107.8917 -124.8673 -148.2137 -20.9726 12.0842 139.3252 114.4653 -118.2936 -65.5347 61.7064 -19.8399 -153.1115 -113.7603 112.9681 140.623 7.3514 62.1251 -71.1466 -117.8749 108.8534 129.3895 -49.92 -139.2563 41.4342 -48.386 132.3046 42.1946 -137.1149 -2.6019 177.549 178.0886 -1.7605 -131.9913 48.1595 136.6544 -43.1947 45.7841 -134.0651 -44.7965 135.3543 166.6284 2.9592 -21.5938 176.9521 141.8892 -19.5649 -156.3907 16.2237 4.1405 176.755 25.4469 148.6283 -137.1875 -14.0061 4.8317 175.8893 -167.9062 3.1514 -4.234 168.616 -175.3199 -2.4699 158.1652 -4.9654 -14.6313 -177.762 78.4633 -124.4753 -117.9459 39.1154 139.7993 14.5209 -24.7708 -150.0492 150.4693 -20.2637 -5.8045 -176.5375 -27.8166 -140.1119 130.382 18.0867 -5.5386 -174.5402 165.3587 -3.6429 5.6889 -165.5893 174.7168 3.4386 -151.5266 5.7452 19.5836 176.8554 131.5371 -31.2068 -26.1834 171.0727 -130.1046 -17.9781 28.3239 140.4504 5.9543 168.8648 179.9544 0.8336 -0.7473 -179.8681 179.4523 0.1203 0.7187 -179.4761 179.8785 -0.3163 179.6204 -0.0784 -0.1812 -179.88 -179.5252 0.3716 0.169 -179.9343 179.3999 -0.5243 -0.301 179.7748 0.113 179.9664 -179.7848 0.0686 -0.2622 179.9305 179.8846 0.0773 0.1286 -179.9349 179.9344 -0.1291 0.1514 -179.9253 -179.7844 0.1389 0.5148 -179.4085 -179.9791 1.2705 -0.131 -178.8813 179.7863 -0.0709 0.235 -179.5395 179.0729 -0.7015 -179.9427 -0.1379 -0.1723 179.6325 179.9017 -0.0882 0.1011 -179.8889 -179.9331 -0.0534 -0.1284 179.7512 -0.0159 -179.9498 179.9742 0.0403 -0.0405 -179.9401 179.8928 -0.0068 0.0122 -179.9412 179.911 -0.0424 0.0712 -179.8066 -179.9756 0.1465 0.1624 -179.9604</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">342</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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= 25425 NPrTT= 144669 LenC2= 19306 LenP2D= 60553.</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= 691 RedAO= T EigKep= 3.76D-05 NBF= 691</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691</array>
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<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</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 35 out of a maximum of 342</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=-9.54613659D-10.</array>
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<module cmlx:templateRef="l103.deltas">
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<module cmlx:templateRef="preddelta">
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<array dataType="xsd:integer" dictRef="g:atom1" size="114">4 4 4 4 4 16 16 16 16 18 18 18 19 19 2 2 4 1 3 3 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 1 10 1 1 5 1 1 27 26 26 28 27 27 29 28 28 30 29 29 31 30 30 32 31 31 33 32 32 34 29 29 33 26 1 1 43 42 42 44 43 43 45 44 44 46 45 45 47 46 46 48 47 47 49 48 48 50 45 45 49 42</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 18 18 18 19 19 19 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="114">16 18 19 26 42 18 19 26 42 19 26 42 26 42 4 5 5 3 6 19 19 7 20 20 8 21 21 9 22 22 10 19 19 11 18 18 12 23 23 13 24 24 14 25 25 15 18 18 16 17 17 15 10 14 14 5 9 9 27 35 35 28 36 36 29 37 37 30 34 34 31 38 38 32 39 39 33 40 40 34 41 41 33 35 35 34 43 51 51 44 52 52 45 53 53 46 50 50 47 54 54 48 55 55 49 56 56 50 57 57 49 51 51 50</array>
<array dataType="xsd:double" dictRef="cc:angle" size="114">153.8364 135.846 70.3134 89.1518 89.1625 70.3175 135.8502 89.1556 89.1355 65.533 93.2545 93.0477 93.0569 93.2579 124.9109 118.8835 116.2056 123.741 124.1164 113.965 121.9186 117.8612 120.6071 121.5316 120.0321 120.1642 119.8036 118.4935 120.357 121.1493 125.3126 120.8935 113.7937 125.3121 113.7938 120.894 118.4939 121.1487 120.3572 120.0316 119.8037 120.1647 117.8617 121.5317 120.6065 124.1146 121.9189 113.9665 116.2063 118.8834 124.9103 123.7369 123.4252 115.7526 120.7997 115.7544 123.4212 120.8007 126.836 111.3752 121.7887 121.9937 115.5365 122.4697 118.4052 120.5036 121.0911 124.5511 116.2239 119.2249 119.6058 119.0708 121.3233 121.0105 119.8969 119.0926 120.8436 119.1876 119.9689 119.2766 121.8771 118.8463 120.0385 122.2631 117.6984 119.3253 126.8256 111.3841 121.7903 121.9935 115.5343 122.4722 118.4047 120.5039 121.0915 124.5509 116.2245 119.2245 119.606 119.0707 121.3233 121.0106 119.8968 119.0927 120.8435 119.1877 119.9688 119.2767 121.8768 118.8465 120.0387 122.2627 117.6986 119.3243</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">A115</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="1">26</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="1">1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="1">42</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="1">4</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
<scalar dataType="xsd:double" dictRef="g:lll">178.3143</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="193">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 D189 D190 D191 D192 D193</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="193">16 18 19 26 42 4 18 19 26 42 4 4 16 16 19 19 26 26 42 42 4 4 16 16 18 18 26 26 42 42 4 4 16 16 18 18 19 19 27 27 35 35 4 4 16 16 18 18 19 19 2 5 2 2 4 4 3 3 19 19 3 3 6 6 5 5 20 20 6 6 21 21 7 7 22 22 8 8 19 19 8 8 10 10 9 9 18 18 9 9 11 11 10 10 23 23 11 11 24 24 12 12 25 25 13 13 18 18 13 13 15 15 14 17 1 1 35 35 1 27 26 26 36 36 27 27 37 37 28 28 34 34 28 28 30 30 29 29 38 38 30 30 39 39 31 31 40 40 32 32 41 41 29 33 1 1 51 51 1 43 42 42 52 52 43 43 53 53 44 44 50 50 44 44 46 46 45 45 54 54 46 46 55 55 47 47 56 56 48 48 57 57 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="193">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 1 1 1 1 1 1 1 1 26 26 26 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 50</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="193">4 4 4 4 4 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 26 26 42 42 42 42 42 42 42 42 42 42 42 42 4 4 5 5 5 5 6 6 6 6 19 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 11 11 11 11 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 27 27 27 27 35 35 28 28 28 28 29 29 29 29 30 30 30 30 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 43 43 43 43 51 51 44 44 44 44 45 45 45 45 46 46 46 46 50 50 50 50 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="193">3 3 3 3 3 15 15 15 15 15 10 14 10 14 10 14 10 14 10 14 5 9 5 9 5 9 5 9 5 9 27 35 27 35 27 35 27 35 43 51 43 51 43 51 43 51 43 51 43 51 1 1 6 19 6 19 7 20 7 20 1 9 1 9 8 21 8 21 9 22 9 22 10 19 10 19 11 18 11 18 1 5 1 5 12 23 12 23 1 14 1 14 13 24 13 24 14 25 14 25 15 18 15 18 16 17 16 17 1 10 1 10 1 1 28 36 28 36 34 34 29 37 29 37 30 34 30 34 31 38 31 38 33 35 33 35 32 39 32 39 33 40 33 40 34 41 34 41 29 35 29 35 26 26 44 52 44 52 50 50 45 53 45 53 46 50 46 50 47 54 47 54 49 51 49 51 48 55 48 55 49 56 49 56 50 57 50 57 45 51 45 51 42</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="193">-178.9591 1.1958 0.9479 -92.6034 94.7089 -178.9468 0.9387 1.179 94.6984 -92.6085 0.3751 178.6542 -179.5524 -1.2733 0.6315 178.9106 92.5117 -89.2093 -91.5634 86.7157 -1.2888 -179.5258 178.6523 0.4153 178.9009 0.664 86.7139 -91.523 -89.2306 92.5324 105.2363 -74.744 -100.8734 79.1462 -30.6423 149.3774 35.0025 -144.9779 4.5006 -175.6038 -175.6548 4.2408 -100.9666 79.0837 105.1426 -74.8071 34.9053 -145.0444 -30.7392 149.3111 179.399 -0.5187 -0.7103 179.3527 179.2126 -0.7244 -179.7544 0.1659 0.1779 -179.9018 1.4647 179.7516 -178.4739 -0.187 -0.0258 179.9007 -179.9454 -0.0188 -0.1106 179.7297 179.9625 -0.1972 179.9605 0.1077 0.1215 -179.7313 2.3139 -177.8186 -177.8242 2.0433 178.1911 0.0398 -1.6776 -179.8289 179.9667 0.1264 0.1081 -179.7323 -1.6478 -179.8433 178.2262 0.0307 -0.1052 179.9642 179.7364 -0.1941 -0.0286 -179.9499 179.9017 -0.0196 -179.7711 0.1719 0.151 -179.9061 179.2347 -0.691 -0.7122 179.362 -178.5028 -0.1749 1.4455 179.7734 -0.5163 179.4045 -179.9128 0.1549 0.0657 -179.8666 179.9295 -0.052 -0.0387 179.963 179.8889 -0.1094 179.991 0.0024 -0.0107 -179.9993 179.9976 0.011 -0.0141 179.9993 -179.9957 0.0095 0.0151 -179.9798 0.01 179.9972 179.9963 -0.0164 -0.0068 179.981 -179.9941 -0.0063 0.0076 179.9687 -179.9801 -0.019 -0.0119 179.9832 -179.9742 0.0209 0.0148 -179.9801 -179.8825 0.1845 0.0624 -179.8706 179.9017 -0.0509 -0.0356 179.9642 179.8928 -0.1074 179.9891 0.0016 -0.0107 -179.9982 179.9996 0.0124 -0.0133 179.9995 -179.9978 0.0083 0.014 -179.98 0.0098 179.9972 179.9968 -0.0159 -0.0071 179.9811 -179.9946 -0.0064 0.0077 179.9693 -179.9804 -0.0188 -0.0113 179.983 -179.974 0.0202 0.016</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="193">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="18">20 21 22 23 24 25 36 37 38 39 40 41 52 53 54 55 56 57</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="28">3 5 6 7 8 9 10 11 12 13 14 15 27 28 29 30 31 32 33 34 43 44 45 46 47 48 49 50</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">1.9410000000e+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="4">2 4 16 17</array>
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d)</scalar>
</module>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="6">18 19 26 35 42 51</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">24</scalar>
<scalar dataType="xsd:integer" dictRef="x:valelectrons">14</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">329.2720539 59.5487597 14.8265966</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="3">-10.00000000 -57.94093980 -10.26232850</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">100.0260653 67.8468124 34.6771006 7.6757005 7.2077427</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610</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">47.9723321 59.6224873 26.0432600 6.5582692 6.1268236</array>
<array dataType="xsd:double" dictRef="cc:expcoeff" size="5">5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680</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">8</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">8</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">8</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">8</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">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">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">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">27</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">28</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">29</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">30</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">31</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">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">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">36</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">37</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">38</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">39</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">40</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">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">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">43</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">44</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">45</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">46</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">47</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">48</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">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">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">52</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">53</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">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>
<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">537</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">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C28H18CrN6O4(5)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="5">
<atomArray>
<atom elementType="Cr" id="a1" x3="0.035013" y3="-0.119112" z3="-0.025168">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.852377" y3="-0.485794" z3="-3.806804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.413308" y3="-0.182827" z3="-2.709302">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="0.392765" y3="-1.135114" z3="-1.673869">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="0.243818" y3="1.261031" z3="-2.312331">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="0.923465" y3="2.336907" z3="-2.897664">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="1.079095" y3="3.530621" z3="-2.152831">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="0.652764" y3="3.612792" z3="-0.808225">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-0.008598" y3="2.516327" z3="-0.255822">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="-0.106941" y3="2.235203" z3="1.272371">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-1.002383" y3="2.90299" z3="2.113228">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-1.485918" y3="2.222954" z3="3.254625">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-1.166849" y3="0.863547" z3="3.47689">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-0.265171" y3="0.231391" z3="2.612332">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-0.334524" y3="-1.281754" z3="2.346251">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a16" x3="-0.297987" y3="-1.748676" z3="1.002183">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a17" x3="-0.730077" y3="-2.034734" z3="3.221352">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a18" x3="0.3587" y3="0.983215" z3="1.66404">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a19" x3="-0.313424" y3="1.424126" z3="-1.093025">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="1.42788" y3="2.231124" z3="-3.84972">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="1.660112" y3="4.343513" z3="-2.569654">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="0.938883" y3="4.458261" z3="-0.195374">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-1.438129" y3="3.85317" z3="1.831523">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-2.246654" y3="2.690887" z3="3.866835">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="-1.725822" y3="0.300644" z3="4.214484">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a26" x3="2.130984" y3="-0.129927" z3="0.104411">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="2.865734" y3="1.009744" z3="0.312298">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="4.251859" y3="0.964864" z3="0.393591">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="4.897605" y3="-0.252983" z3="0.246555">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="6.297316" y3="-0.341512" z3="0.313883">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="6.922831" y3="-1.577505" z3="0.152778">
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</atom>
<atom elementType="N" id="a35" x3="2.760372" y3="-1.304147" z3="-0.037501">
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</atom>
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</atom>
</atomArray>
<bondArray>
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<bond atomRefs2="a1 a42" order="S"/>
<bond atomRefs2="a1 a18" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a16" order="S"/>
<bond atomRefs2="a1 a19" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a21" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a22" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a19" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
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<bond atomRefs2="a11 a23" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a18" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a35" order="S"/>
<bond atomRefs2="a27 a28" order="S"/>
<bond atomRefs2="a27 a36" order="S"/>
<bond atomRefs2="a28 a29" order="S"/>
<bond atomRefs2="a28 a37" order="S"/>
<bond atomRefs2="a29 a34" order="S"/>
<bond atomRefs2="a29 a30" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a30 a38" order="S"/>
<bond atomRefs2="a31 a32" order="S"/>
<bond atomRefs2="a31 a39" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a32 a40" order="S"/>
<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a33 a41" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a42 a43" order="S"/>
<bond atomRefs2="a42 a51" order="S"/>
<bond atomRefs2="a43 a44" order="S"/>
<bond atomRefs2="a43 a52" order="S"/>
<bond atomRefs2="a44 a45" order="S"/>
<bond atomRefs2="a44 a53" order="S"/>
<bond atomRefs2="a45 a50" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a46 a47" order="S"/>
<bond atomRefs2="a46 a54" order="S"/>
<bond atomRefs2="a47 a48" order="S"/>
<bond atomRefs2="a47 a55" order="S"/>
<bond atomRefs2="a48 a49" order="S"/>
<bond atomRefs2="a48 a56" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a57" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
</bondArray>
<formula concise="C28H18CrN6O4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">536.3334999999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C12H6N2O4.2C8H6N2.Cr/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-2-4-8-7(3-1)5-6-9-10-8;/h1-6H;2*1-6H;/q-4;2*-1;+6">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</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">5-A.</scalar>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7842 19.3190 3.0243</array>
<scalar dataType="xsd:double" dictRef="x:dipole">19.5700</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.9672 -197.0822 -263.0454</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4856 7.3198 10.3422</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">96.7310 -15.3839 -81.3471 -1.4856 7.3198 10.3422</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">11.9948 102.7148 67.7176 23.9589 -97.4798 -10.7617 -34.6745 116.3178 -46.7465 -64.6571</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9234.5877 -3685.8220 -4292.3291 -79.2443 388.8607 27.7007 108.8712 -62.6766 33.1790 -2460.6372 -3352.4450 -1393.4281 189.8746 -32.2955 1.4910</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">C28H18CrN6O4(5)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="5">
<atomArray>
<atom elementType="Cr" id="a1" x3="-0.000045" y3="-0.318832" z3="-0.000124">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.116473" y3="-0.192077" z3="-4.287215">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.080599" y3="0.067951" z3="-3.056489">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="0.042277" y3="-0.811609" z3="-2.119343">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="0.083511" y3="1.518551" z3="-2.613829">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="0.138253" y3="2.605697" z3="-3.490701">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="0.139207" y3="3.890217" z3="-2.939406">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="0.086003" y3="4.056213" z3="-1.553441">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="0.030065" y3="2.912812" z3="-0.744726">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="-0.029803" y3="2.912977" z3="0.7436">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.085142" y3="4.056571" z3="1.552073">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-0.1383" y3="3.890905" z3="2.93808">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-0.137774" y3="2.606504" z3="3.489649">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-0.083558" y3="1.519142" z3="2.613012">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-0.080788" y3="0.068661" z3="3.056056">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a16" x3="-0.042528" y3="-0.811161" z3="2.119156">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a17" x3="-0.116658" y3="-0.191037" z3="4.286857">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a18" x3="-0.029951" y3="1.682111" z3="1.286998">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a19" x3="0.029687" y3="1.681843" z3="-1.287868">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.179746" y3="2.448803" z3="-4.562118">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="0.182421" y3="4.760796" z3="-3.585551">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="0.090878" y3="5.049759" z3="-1.120127">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-0.089576" y3="5.050024" z3="1.118539">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-0.181083" y3="4.761643" z3="3.584038">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="-0.179167" y3="2.449854" z3="4.561105">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a26" x3="2.120104" y3="-0.457856" z3="0.042238">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="3.004877" y3="0.575348" z3="0.101293">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="4.368478" y3="0.369418" z3="0.122338">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="4.846564" y3="-0.953993" z3="0.081869">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="6.219972" y3="-1.315033" z3="0.097007">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="6.574458" y3="-2.645678" z3="0.053708">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="5.584443" y3="-3.666822" z3="-0.006298">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="4.245207" y3="-3.35098" z3="-0.022512">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="3.852335" y3="-1.985187" z3="0.021295">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a35" x3="2.518833" y3="-1.709184" z3="0.003328">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="2.56597" y3="1.564426" z3="0.131579">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="5.051751" y3="1.210695" z3="0.169027">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="6.970549" y3="-0.532344" z3="0.142886">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="7.622585" y3="-2.926902" z3="0.064998">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="5.896837" y3="-4.705402" z3="-0.039649">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="3.476703" y3="-4.115526" z3="-0.06852">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a42" x3="-2.120126" y3="-0.457921" z3="-0.042014">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-3.004789" y3="0.575469" z3="-0.09934">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a44" x3="-4.368431" y3="0.369751" z3="-0.119639">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="-4.846662" y3="-0.953641" z3="-0.080176">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="-6.220129" y3="-1.314482" z3="-0.094678">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a47" x3="-6.574767" y3="-2.645121" z3="-0.052444">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a48" x3="-5.584851" y3="-3.666459" z3="0.00583">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a49" x3="-4.245559" y3="-3.350817" z3="0.021378">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a50" x3="-3.85253" y3="-1.98504" z3="-0.021363">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a51" x3="-2.518972" y3="-1.709235" z3="-0.004092">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-2.565724" y3="1.564498" z3="-0.128869">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="-5.051623" y3="1.211168" z3="-0.164965">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="-6.970632" y3="-0.531644" z3="-0.139227">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="-7.622941" y3="-2.926187" z3="-0.063254">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="-5.897362" y3="-4.705029" z3="0.038376">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a57" x3="-3.47713" y3="-4.115519" z3="0.06606">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a16" order="S"/>
<bond atomRefs2="a1 a26" order="S"/>
<bond atomRefs2="a1 a42" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a21" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a22" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a19" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a23" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a18" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a35" order="S"/>
<bond atomRefs2="a27 a28" order="S"/>
<bond atomRefs2="a27 a36" order="S"/>
<bond atomRefs2="a28 a29" order="S"/>
<bond atomRefs2="a28 a37" order="S"/>
<bond atomRefs2="a29 a34" order="S"/>
<bond atomRefs2="a29 a30" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a30 a38" order="S"/>
<bond atomRefs2="a31 a32" order="S"/>
<bond atomRefs2="a31 a39" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a32 a40" order="S"/>
<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a33 a41" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a42 a43" order="S"/>
<bond atomRefs2="a42 a51" order="S"/>
<bond atomRefs2="a43 a44" order="S"/>
<bond atomRefs2="a43 a52" order="S"/>
<bond atomRefs2="a44 a45" order="S"/>
<bond atomRefs2="a44 a53" order="S"/>
<bond atomRefs2="a45 a50" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a46 a47" order="S"/>
<bond atomRefs2="a46 a54" order="S"/>
<bond atomRefs2="a47 a48" order="S"/>
<bond atomRefs2="a47 a55" order="S"/>
<bond atomRefs2="a48 a49" order="S"/>
<bond atomRefs2="a48 a56" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a57" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
</bondArray>
<formula concise="C28H18CrN6O4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">536.3334999999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C12H6N2O4.2C8H6N2.Cr/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-2-4-8-7(3-1)5-6-9-10-8;/h1-6H;2*1-6H;/q-2;2*-1;+4">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16-1,17-1,18.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:57CrO1C3OC3C3C3C3C3C3C3C3C3C3C3OO1N2N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s15;s10s14;s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1168215 0.0698992 0.0636567</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= 681 681 681 683 684 MxSgAt= 57 MxSgA2= 57.</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="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= 25425 NPrTT= 144669 LenC2= 18758 LenP2D= 57870.</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= 691 RedAO= T EigKep= 3.12D-05 NBF= 691</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691</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= 671 671 675 676 682 MxSgAt= 57 MxSgA2= 57.</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">-1789.42720307135</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1791.38050732263</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.953304251278</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1783.06838185525</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">8.312125467378</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1784.58446072774</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.516078872495</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.46385550274</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.879394774993</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.03430709186</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.429548410876</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1792.97351170427</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060795387590</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.65975000177</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.686238297498</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.66693604772</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007186045948</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67791719375</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010981146038</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67846864731</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000551453561</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67865556725</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186919937</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67872336747</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067800218</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67873893828</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015570808</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67874824057</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009302289</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875013420</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001893634</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875041277</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278570</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875054622</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133455</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875062588</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079654</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875065855</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032669</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875067132</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012773</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875067438</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003063</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875067596</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001573</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875067628</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875067645</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875067642</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875067649</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.67875067648</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1793.67875068</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
</list>
</list>
<module cmlx:templateRef="ssquared">
<list cmlx:templateRef="ssquared">
<scalar dataType="xsd:double" dictRef="g:ssquared">6.0385</scalar>
</list>
</module>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.739388678398e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.339938386012e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.253098220649e+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=     1657004 IEndB=     1657004 NGot= 13421772800 MDV= 13420659511</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420659511 LenY= 13420120021</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">6.0385</scalar>
</module>
<module cmlx:templateRef="l601.fermi">
<list cmlx:templateRef="fermi.atom">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:string" dictRef="x:elementType" size="57">Cr O C O C C C C C C C C C C C O O N N H H H H H H N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H</array>
<array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">53 17 13 17 13 13 13 13 13 13 13 13 13 13 13 17 17 14 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">-0.00001 0.00632 0.01073 0.01518 0.02501 -0.00964 0.02440 -0.01270 0.05945 0.06031 -0.01561 0.02772 -0.01188 0.03231 0.01621 0.01897 0.00745 0.09793 0.07073 0.00060 -0.00291 0.00112 0.00106 -0.00329 0.00066 -0.04854 0.00134 -0.00047 0.00124 -0.00088 0.00124 -0.00053 0.00113 -0.00238 -0.00098 -0.00017 -0.00017 0.00005 -0.00015 0.00001 -0.00013 -0.04735 0.00070 -0.00040 0.00142 -0.00102 0.00153 -0.00062 0.00142 -0.00261 0.00009 -0.00018 -0.00020 0.00005 -0.00018 0.00001 -0.00016</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00055 -0.95824 3.01620 -2.30061 7.02915 -2.70843 6.85704 -3.56969 16.70921 16.95016 -4.38767 7.79202 -3.33798 9.08068 4.55589 -2.87500 -1.12962 7.91079 5.71303 0.67588 -3.25396 1.25634 1.18034 -3.67920 0.74272 -3.92106 0.37551 -0.13282 0.34977 -0.24814 0.34943 -0.14806 0.31899 -0.66914 -0.07931 -0.19555 -0.18695 0.05420 -0.16278 0.00871 -0.14536 -3.82503 0.19754 -0.11267 0.39967 -0.28607 0.43131 -0.17300 0.39889 -0.73487 0.00762 -0.20576 -0.22637 0.05833 -0.20470 0.00793 -0.18408</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00020 -0.34192 1.07626 -0.82091 2.50818 -0.96643 2.44676 -1.27376 5.96226 6.04824 -1.56563 2.78039 -1.19107 3.24021 1.62566 -1.02587 -0.40308 2.82277 2.03855 0.24117 -1.16109 0.44829 0.42117 -1.31283 0.26502 -1.39913 0.13399 -0.04739 0.12481 -0.08854 0.12468 -0.05283 0.11382 -0.23876 -0.02830 -0.06978 -0.06671 0.01934 -0.05808 0.00311 -0.05187 -1.36487 0.07049 -0.04020 0.14261 -0.10208 0.15390 -0.06173 0.14233 -0.26222 0.00272 -0.07342 -0.08078 0.02081 -0.07304 0.00283 -0.06569</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00019 -0.31963 1.00610 -0.76740 2.34467 -0.90343 2.28726 -1.19072 5.57359 5.65396 -1.46357 2.59914 -1.11343 3.02899 1.51968 -0.95900 -0.37680 2.63876 1.90566 0.22545 -1.08540 0.41907 0.39372 -1.22725 0.24775 -1.30792 0.12526 -0.04430 0.11667 -0.08277 0.11656 -0.04939 0.10640 -0.22320 -0.02645 -0.06523 -0.06236 0.01808 -0.05430 0.00291 -0.04849 -1.27589 0.06589 -0.03758 0.13332 -0.09542 0.14387 -0.05771 0.13305 -0.24513 0.00254 -0.06863 -0.07551 0.01946 -0.06828 0.00264 -0.06140</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:double" dictRef="g:spindipole.xx" size="57">-0.219075 0.080165 -0.014721 -0.010034 0.055887 -0.023700 0.089289 -0.037755 0.096380 0.078268 -0.024056 0.054380 -0.016416 0.052723 -0.012247 -0.012756 0.095867 0.252590 0.272914 -0.004797 0.001041 -0.006350 -0.004320 0.005266 -0.003441 0.040739 0.022385 0.009855 0.004617 0.005750 -0.001295 0.003252 0.000731 0.008359 -0.000050 0.013998 0.006197 0.003306 0.002481 0.001570 0.002109 0.041886 0.021916 0.008797 0.003688 0.005892 -0.002334 0.003238 -0.000323 0.008677 -0.007069 0.015524 0.006243 0.003360 0.002636 0.001506 0.001892</array>
<array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">0.144979 -0.069504 -0.026738 0.033747 -0.059732 0.014868 -0.037867 0.022328 0.003160 0.002215 0.016455 -0.062454 0.012055 -0.082520 -0.014556 0.077379 -0.057977 -0.143164 -0.119810 -0.000092 0.005732 0.009171 0.003710 -0.007627 -0.004225 -0.002779 -0.017968 -0.005035 -0.007991 -0.000524 -0.005188 -0.000351 -0.004061 -0.002900 -0.022333 -0.000398 -0.002604 -0.001609 -0.001434 -0.000245 0.001082 -0.002563 -0.016647 -0.005407 -0.007922 -0.000584 -0.006305 -0.000413 -0.004847 -0.002945 -0.029003 -0.001001 -0.002607 -0.001615 -0.001601 -0.000227 0.001113</array>
<array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">0.074096 -0.010661 0.041459 -0.023713 0.003844 0.008832 -0.051423 0.015427 -0.099540 -0.080482 0.007600 0.008074 0.004360 0.029797 0.026803 -0.064623 -0.037890 -0.109426 -0.153104 0.004890 -0.006773 -0.002821 0.000610 0.002361 0.007666 -0.037960 -0.004417 -0.004820 0.003374 -0.005226 0.006483 -0.002900 0.003330 -0.005459 0.022383 -0.013601 -0.003593 -0.001697 -0.001047 -0.001325 -0.003191 -0.039323 -0.005269 -0.003390 0.004234 -0.005307 0.008640 -0.002825 0.005171 -0.005732 0.036071 -0.014523 -0.003637 -0.001745 -0.001035 -0.001279 -0.003004</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:double" dictRef="g:spindipole.xy" size="57">0.012542 0.034092 0.012349 0.099218 -0.040227 0.012275 -0.071270 0.041233 -0.057008 0.077722 -0.037547 0.060127 -0.010116 0.032133 -0.014748 -0.161021 -0.051409 0.099543 -0.080680 0.003426 0.007911 0.004739 -0.004813 -0.006608 -0.002060 -0.013374 0.010819 0.003672 -0.000804 -0.000530 -0.000924 -0.001913 -0.004026 -0.005326 -0.020452 0.019861 0.003465 0.000138 -0.000634 -0.001539 -0.004392 0.008404 -0.010473 -0.002440 0.001098 0.000323 0.001122 0.001854 0.004243 0.005415 0.022534 -0.018117 -0.003590 -0.000191 0.000592 0.001506 0.004189</array>
<array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">-0.064344 0.062602 -0.001496 0.124792 0.035854 -0.020079 0.069280 -0.024139 -0.012087 0.034602 -0.045632 0.109586 -0.035068 0.072518 -0.006703 0.075529 0.044893 0.133658 0.052092 -0.004905 -0.003166 -0.002801 -0.006099 -0.008117 -0.007553 0.011790 0.005009 -0.002232 -0.000342 0.000725 -0.000480 -0.000015 -0.000799 -0.000476 -0.007972 0.002340 0.000937 0.000315 0.000094 -0.000086 -0.000411 0.016793 0.002246 -0.003256 0.000099 0.001035 -0.000277 0.000614 0.000255 0.001216 -0.004955 -0.003537 -0.000075 0.000338 0.000354 0.000473 0.001140</array>
<array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">0.050025 0.023149 0.003378 0.063195 -0.037102 -0.007068 -0.041198 0.002504 0.004154 0.045500 -0.011861 0.060954 0.000927 0.014044 -0.030795 -0.028591 -0.035812 0.049395 -0.041214 -0.006217 -0.012115 -0.003378 0.005965 0.012194 0.001776 0.006981 0.000161 0.000371 -0.001274 0.000577 -0.002267 0.000332 -0.001498 0.000267 -0.007336 0.003149 0.000331 0.000038 -0.000112 0.000085 0.000448 0.007751 -0.003409 -0.001139 -0.003613 0.001158 -0.002393 0.000563 -0.001824 0.000824 -0.004748 0.001043 0.000037 0.000008 -0.000045 0.000325 0.001089</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">0.9751 -0.0605 0.2135 -0.2159 -0.4806 0.8499 -0.0512 0.8748 0.4817</matrix>
<vector3 dictRef="g:coupling.au">-0.2339 0.0622 0.1718</vector3>
<vector3 dictRef="g:coupling.mhz">7.069 -1.878 -5.191</vector3>
<vector3 dictRef="g:coupling.g">2.523 -0.67 -1.852</vector3>
<vector3 dictRef="g:coupling.ten">2.358 -0.626 -1.732</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">Cr</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">53</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1226 0.9687 -0.2159 -0.4813 0.1322 0.8665 0.8679 0.2101 0.45</matrix>
<vector3 dictRef="g:coupling.au">-0.079 -0.0419 0.1209</vector3>
<vector3 dictRef="g:coupling.mhz">5.715 3.032 -8.747</vector3>
<vector3 dictRef="g:coupling.g">2.039 1.082 -3.121</vector3>
<vector3 dictRef="g:coupling.ten">1.906 1.011 -2.918</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5289 0.8473 -0.048 0.8485 0.5291 -0.0107 -0.0163 0.0464 0.9988</matrix>
<vector3 dictRef="g:coupling.au">-0.0346 -0.007 0.0416</vector3>
<vector3 dictRef="g:coupling.mhz">-4.648 -0.94 5.588</vector3>
<vector3 dictRef="g:coupling.g">-1.659 -0.335 1.994</vector3>
<vector3 dictRef="g:coupling.ten">-1.55 -0.313 1.864</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">0.732 -0.1726 -0.6591 -0.2987 0.7882 -0.5381 0.6123 0.5908 0.5254</matrix>
<vector3 dictRef="g:coupling.au">-0.1458 -0.047 0.1928</vector3>
<vector3 dictRef="g:coupling.mhz">10.548 3.401 -13.949</vector3>
<vector3 dictRef="g:coupling.g">3.764 1.214 -4.977</vector3>
<vector3 dictRef="g:coupling.ten">3.519 1.134 -4.653</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1869 0.9265 0.3265 -0.5423 -0.1798 0.8207 0.8191 -0.3304 0.4688</matrix>
<vector3 dictRef="g:coupling.au">-0.0809 -0.0117 0.0926</vector3>
<vector3 dictRef="g:coupling.mhz">-10.859 -1.572 12.431</vector3>
<vector3 dictRef="g:coupling.g">-3.875 -0.561 4.436</vector3>
<vector3 dictRef="g:coupling.ten">-3.622 -0.524 4.146</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">0.905 -0.1686 0.3905 -0.1535 0.7267 0.6695 0.3967 0.6659 -0.6318</matrix>
<vector3 dictRef="g:coupling.au">-0.0347 0.0058 0.0289</vector3>
<vector3 dictRef="g:coupling.mhz">-4.65 0.773 3.876</vector3>
<vector3 dictRef="g:coupling.g">-1.659 0.276 1.383</vector3>
<vector3 dictRef="g:coupling.ten">-1.551 0.258 1.293</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">-0.1104 0.5386 0.8353 0.5264 0.7446 -0.4105 0.843 -0.3944 0.3657</matrix>
<vector3 dictRef="g:coupling.au">-0.0871 -0.0655 0.1527</vector3>
<vector3 dictRef="g:coupling.mhz">-11.694 -8.795 20.489</vector3>
<vector3 dictRef="g:coupling.g">-4.173 -3.138 7.311</vector3>
<vector3 dictRef="g:coupling.ten">-3.901 -2.934 6.834</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">0.8672 -0.4166 0.2727 -0.089 0.4093 0.9081 0.4899 0.8118 -0.3179</matrix>
<vector3 dictRef="g:coupling.au">-0.0652 0.0189 0.0462</vector3>
<vector3 dictRef="g:coupling.mhz">-8.743 2.539 6.204</vector3>
<vector3 dictRef="g:coupling.g">-3.12 0.906 2.214</vector3>
<vector3 dictRef="g:coupling.ten">-2.916 0.847 2.069</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">0.0592 -0.0075 0.9982 0.4269 0.9041 -0.0185 0.9024 -0.4272 -0.0567</matrix>
<vector3 dictRef="g:coupling.au">-0.1003 -0.0238 0.1241</vector3>
<vector3 dictRef="g:coupling.mhz">-13.458 -3.199 16.657</vector3>
<vector3 dictRef="g:coupling.g">-4.802 -1.142 5.944</vector3>
<vector3 dictRef="g:coupling.ten">-4.489 -1.067 5.556</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">-0.0016 -0.4036 0.9149 -0.5864 0.7415 0.3261 0.81 0.536 0.2379</matrix>
<vector3 dictRef="g:coupling.au">-0.1006 -0.0392 0.1399</vector3>
<vector3 dictRef="g:coupling.mhz">-13.502 -5.266 18.768</vector3>
<vector3 dictRef="g:coupling.g">-4.818 -1.879 6.697</vector3>
<vector3 dictRef="g:coupling.ten">-4.504 -1.757 6.26</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">0.773 0.3926 0.4983 0.0532 0.7427 -0.6676 0.6321 -0.5425 -0.5532</matrix>
<vector3 dictRef="g:coupling.au">-0.0725 0.0244 0.0481</vector3>
<vector3 dictRef="g:coupling.mhz">-9.734 3.278 6.456</vector3>
<vector3 dictRef="g:coupling.g">-3.473 1.17 2.303</vector3>
<vector3 dictRef="g:coupling.ten">-3.247 1.093 2.153</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">0.0641 0.8347 -0.547 0.6882 -0.434 -0.5815 0.7227 0.3391 0.6022</matrix>
<vector3 dictRef="g:coupling.au">-0.0978 -0.0761 0.1739</vector3>
<vector3 dictRef="g:coupling.mhz">-13.121 -10.216 23.337</vector3>
<vector3 dictRef="g:coupling.g">-4.682 -3.645 8.327</vector3>
<vector3 dictRef="g:coupling.ten">-4.377 -3.408 7.784</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">0.8012 0.1358 0.5828 0.0866 0.9373 -0.3376 -0.5921 0.321 0.7392</matrix>
<vector3 dictRef="g:coupling.au">-0.0436 0.0108 0.0329</vector3>
<vector3 dictRef="g:coupling.mhz">-5.856 1.447 4.408</vector3>
<vector3 dictRef="g:coupling.g">-2.089 0.516 1.573</vector3>
<vector3 dictRef="g:coupling.ten">-1.953 0.483 1.47</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">-0.2329 0.9721 0.0271 -0.6104 -0.1678 0.7741 0.7571 0.1638 0.6324</matrix>
<vector3 dictRef="g:coupling.au">-0.0898 -0.0304 0.1202</vector3>
<vector3 dictRef="g:coupling.mhz">-12.054 -4.082 16.136</vector3>
<vector3 dictRef="g:coupling.g">-4.301 -1.457 5.758</vector3>
<vector3 dictRef="g:coupling.ten">-4.021 -1.362 5.383</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">0.4996 0.7673 0.4021 0.8661 -0.4318 -0.2519 0.0197 -0.4741 0.8803</matrix>
<vector3 dictRef="g:coupling.au">-0.0403 -0.0029 0.0432</vector3>
<vector3 dictRef="g:coupling.mhz">-5.407 -0.395 5.802</vector3>
<vector3 dictRef="g:coupling.g">-1.929 -0.141 2.07</vector3>
<vector3 dictRef="g:coupling.ten">-1.804 -0.132 1.935</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">0.754 0.459 -0.47 0.2445 0.468 0.8492 -0.6097 0.7552 -0.2406</matrix>
<vector3 dictRef="g:coupling.au">-0.1579 -0.0586 0.2165</vector3>
<vector3 dictRef="g:coupling.mhz">11.423 4.243 -15.665</vector3>
<vector3 dictRef="g:coupling.g">4.076 1.514 -5.59</vector3>
<vector3 dictRef="g:coupling.ten">3.81 1.415 -5.225</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1107 0.847 0.5199 -0.4209 -0.434 0.7966 0.9003 -0.307 0.3085</matrix>
<vector3 dictRef="g:coupling.au">-0.0867 -0.0421 0.1288</vector3>
<vector3 dictRef="g:coupling.mhz">6.272 3.046 -9.318</vector3>
<vector3 dictRef="g:coupling.g">2.238 1.087 -3.325</vector3>
<vector3 dictRef="g:coupling.ten">2.092 1.016 -3.108</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0194 0.8309 -0.5561 -0.3868 0.5067 0.7705 0.922 0.2301 0.3115</matrix>
<vector3 dictRef="g:coupling.au">-0.1786 -0.144 0.3226</vector3>
<vector3 dictRef="g:coupling.mhz">-6.886 -5.555 12.442</vector3>
<vector3 dictRef="g:coupling.g">-2.457 -1.982 4.44</vector3>
<vector3 dictRef="g:coupling.ten">-2.297 -1.853 4.15</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">0.0055 0.5642 0.8256 0.2398 0.8008 -0.5488 0.9708 -0.201 0.1309</matrix>
<vector3 dictRef="g:coupling.au">-0.1809 -0.1157 0.2966</vector3>
<vector3 dictRef="g:coupling.mhz">-6.978 -4.463 11.441</vector3>
<vector3 dictRef="g:coupling.g">-2.49 -1.593 4.082</vector3>
<vector3 dictRef="g:coupling.ten">-2.327 -1.489 3.816</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">19</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">0.9371 -0.2202 0.271 0.0279 0.8209 0.5705 -0.3481 -0.527 0.7753</matrix>
<vector3 dictRef="g:coupling.au">-0.007 -0.0043 0.0113</vector3>
<vector3 dictRef="g:coupling.mhz">-3.746 -2.292 6.038</vector3>
<vector3 dictRef="g:coupling.g">-1.337 -0.818 2.155</vector3>
<vector3 dictRef="g:coupling.ten">-1.25 -0.765 2.014</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">-0.1098 0.5456 0.8308 0.8825 -0.3312 0.3341 0.4574 0.7699 -0.4451</matrix>
<vector3 dictRef="g:coupling.au">-0.0143 -0.0031 0.0174</vector3>
<vector3 dictRef="g:coupling.mhz">-7.635 -1.668 9.303</vector3>
<vector3 dictRef="g:coupling.g">-2.724 -0.595 3.32</vector3>
<vector3 dictRef="g:coupling.ten">-2.547 -0.556 3.103</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">0.9177 -0.1798 0.3544 -0.2774 0.3488 0.8952 0.2846 0.9198 -0.2702</matrix>
<vector3 dictRef="g:coupling.au">-0.0084 -0.0033 0.0116</vector3>
<vector3 dictRef="g:coupling.mhz">-4.46 -1.744 6.205</vector3>
<vector3 dictRef="g:coupling.g">-1.592 -0.622 2.214</vector3>
<vector3 dictRef="g:coupling.ten">-1.488 -0.582 2.07</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">0.8522 0.0838 0.5164 0.3034 0.725 -0.6183 -0.4262 0.6836 0.5925</matrix>
<vector3 dictRef="g:coupling.au">-0.0085 -0.0034 0.0119</vector3>
<vector3 dictRef="g:coupling.mhz">-4.529 -1.809 6.338</vector3>
<vector3 dictRef="g:coupling.g">-1.616 -0.646 2.262</vector3>
<vector3 dictRef="g:coupling.ten">-1.511 -0.604 2.114</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">0.0565 0.8413 -0.5377 0.7868 0.294 0.5427 -0.6146 0.4537 0.6453</matrix>
<vector3 dictRef="g:coupling.au">-0.0159 -0.0028 0.0187</vector3>
<vector3 dictRef="g:coupling.mhz">-8.464 -1.495 9.959</vector3>
<vector3 dictRef="g:coupling.g">-3.02 -0.533 3.554</vector3>
<vector3 dictRef="g:coupling.ten">-2.823 -0.499 3.322</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">0.8634 0.3206 0.3895 -0.2211 0.9345 -0.279 -0.4535 0.1548 0.8777</matrix>
<vector3 dictRef="g:coupling.au">-0.0076 -0.0043 0.0119</vector3>
<vector3 dictRef="g:coupling.mhz">-4.062 -2.277 6.339</vector3>
<vector3 dictRef="g:coupling.g">-1.449 -0.813 2.262</vector3>
<vector3 dictRef="g:coupling.ten">-1.355 -0.76 2.115</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">-0.1742 -0.231 0.9572 0.212 0.9405 0.2655 0.9616 -0.2492 0.1148</matrix>
<vector3 dictRef="g:coupling.au">-0.0418 -0.0038 0.0456</vector3>
<vector3 dictRef="g:coupling.mhz">-1.612 -0.147 1.759</vector3>
<vector3 dictRef="g:coupling.g">-0.575 -0.053 0.628</vector3>
<vector3 dictRef="g:coupling.ten">-0.538 -0.049 0.587</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">26</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">-0.25 0.9659 0.0671 -0.1383 -0.1042 0.9849 0.9583 0.237 0.1596</matrix>
<vector3 dictRef="g:coupling.au">-0.0208 -0.0051 0.0259</vector3>
<vector3 dictRef="g:coupling.mhz">-2.785 -0.689 3.475</vector3>
<vector3 dictRef="g:coupling.g">-0.994 -0.246 1.24</vector3>
<vector3 dictRef="g:coupling.ten">-0.929 -0.23 1.159</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.2548 0.8057 -0.5347 -0.011 0.5505 0.8348 0.9669 0.2186 -0.1314</matrix>
<vector3 dictRef="g:coupling.au">-0.0064 -0.0045 0.011</vector3>
<vector3 dictRef="g:coupling.mhz">-0.864 -0.61 1.474</vector3>
<vector3 dictRef="g:coupling.g">-0.308 -0.218 0.526</vector3>
<vector3 dictRef="g:coupling.ten">-0.288 -0.203 0.492</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.0653 0.9917 0.1112 0.2027 -0.1223 0.9716 0.9771 -0.0409 -0.209</matrix>
<vector3 dictRef="g:coupling.au">-0.0082 0.0035 0.0047</vector3>
<vector3 dictRef="g:coupling.mhz">-1.099 0.465 0.634</vector3>
<vector3 dictRef="g:coupling.g">-0.392 0.166 0.226</vector3>
<vector3 dictRef="g:coupling.ten">-0.366 0.155 0.211</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">29</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">-0.0707 -0.126 0.9895 0.0689 0.989 0.1309 0.9951 -0.0774 0.0612</matrix>
<vector3 dictRef="g:coupling.au">-0.0054 -5.0E-4 0.0058</vector3>
<vector3 dictRef="g:coupling.mhz">-0.718 -0.065 0.783</vector3>
<vector3 dictRef="g:coupling.g">-0.256 -0.023 0.279</vector3>
<vector3 dictRef="g:coupling.ten">-0.24 -0.022 0.261</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">30</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 0.959 0.1849 0.9759 -0.218 -0.0034 -0.0371 -0.1812 0.9828</matrix>
<vector3 dictRef="g:coupling.au">-0.0058 -0.0011 0.0069</vector3>
<vector3 dictRef="g:coupling.mhz">-0.783 -0.146 0.928</vector3>
<vector3 dictRef="g:coupling.g">-0.279 -0.052 0.331</vector3>
<vector3 dictRef="g:coupling.ten">-0.261 -0.049 0.31</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.047 -0.1602 0.986 0.3953 0.9035 0.1656 0.9174 -0.3975 -0.0209</matrix>
<vector3 dictRef="g:coupling.au">-0.003 -0.0011 0.0041</vector3>
<vector3 dictRef="g:coupling.mhz">-0.396 -0.151 0.548</vector3>
<vector3 dictRef="g:coupling.g">-0.141 -0.054 0.195</vector3>
<vector3 dictRef="g:coupling.ten">-0.132 -0.05 0.183</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">0.4866 0.8574 0.1679 0.8734 -0.4814 -0.0731 -0.0181 -0.1822 0.9831</matrix>
<vector3 dictRef="g:coupling.au">-0.0066 0.003 0.0036</vector3>
<vector3 dictRef="g:coupling.mhz">-0.891 0.405 0.486</vector3>
<vector3 dictRef="g:coupling.g">-0.318 0.144 0.173</vector3>
<vector3 dictRef="g:coupling.ten">-0.297 0.135 0.162</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">-0.025 -0.1533 0.9879 0.3705 0.9164 0.1516 0.9285 -0.3698 -0.0339</matrix>
<vector3 dictRef="g:coupling.au">-0.0055 -0.005 0.0105</vector3>
<vector3 dictRef="g:coupling.mhz">-0.736 -0.672 1.409</vector3>
<vector3 dictRef="g:coupling.g">-0.263 -0.24 0.503</vector3>
<vector3 dictRef="g:coupling.ten">-0.246 -0.224 0.47</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">0.5124 0.8408 0.1746 0.8101 -0.5408 0.2263 -0.2847 -0.0255 0.9583</matrix>
<vector3 dictRef="g:coupling.au">-0.0363 0.0114 0.0249</vector3>
<vector3 dictRef="g:coupling.mhz">-1.401 0.439 0.962</vector3>
<vector3 dictRef="g:coupling.g">-0.5 0.157 0.343</vector3>
<vector3 dictRef="g:coupling.ten">-0.467 0.146 0.321</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">35</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">-0.3913 0.6549 -0.6465 -0.4292 0.4916 0.7577 0.8141 0.574 0.0887</matrix>
<vector3 dictRef="g:coupling.au">-0.0154 -0.0129 0.0283</vector3>
<vector3 dictRef="g:coupling.mhz">-8.203 -6.874 15.077</vector3>
<vector3 dictRef="g:coupling.g">-2.927 -2.453 5.38</vector3>
<vector3 dictRef="g:coupling.ten">-2.736 -2.293 5.029</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">36</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">-0.3229 0.9452 -0.0485 -0.1002 0.0168 0.9948 0.9411 0.3261 0.0893</matrix>
<vector3 dictRef="g:coupling.au">-0.0038 -0.0037 0.0075</vector3>
<vector3 dictRef="g:coupling.mhz">-2.03 -1.965 3.995</vector3>
<vector3 dictRef="g:coupling.g">-0.724 -0.701 1.425</vector3>
<vector3 dictRef="g:coupling.ten">-0.677 -0.655 1.333</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0537 -0.2515 0.9664 -0.0432 0.9674 0.2494 0.9976 0.0283 0.0628</matrix>
<vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
<vector3 dictRef="g:coupling.mhz">-0.92 -0.857 1.777</vector3>
<vector3 dictRef="g:coupling.g">-0.328 -0.306 0.634</vector3>
<vector3 dictRef="g:coupling.ten">-0.307 -0.286 0.593</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.1482 0.971 0.1876 -0.0589 -0.1807 0.9818 0.9872 -0.1565 0.0305</matrix>
<vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0026</vector3>
<vector3 dictRef="g:coupling.mhz">-0.828 -0.551 1.379</vector3>
<vector3 dictRef="g:coupling.g">-0.296 -0.197 0.492</vector3>
<vector3 dictRef="g:coupling.ten">-0.276 -0.184 0.46</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.0473 -0.1444 0.9884 0.4947 0.8562 0.1487 0.8677 -0.496 -0.0309</matrix>
<vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0025</vector3>
<vector3 dictRef="g:coupling.mhz">-0.712 -0.597 1.309</vector3>
<vector3 dictRef="g:coupling.g">-0.254 -0.213 0.467</vector3>
<vector3 dictRef="g:coupling.ten">-0.237 -0.199 0.437</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.0497 -0.1528 0.987 0.6651 0.7322 0.1468 0.7451 -0.6637 -0.0653</matrix>
<vector3 dictRef="g:coupling.au">-0.0032 -0.0028 0.0061</vector3>
<vector3 dictRef="g:coupling.mhz">-1.729 -1.503 3.232</vector3>
<vector3 dictRef="g:coupling.g">-0.617 -0.536 1.153</vector3>
<vector3 dictRef="g:coupling.ten">-0.577 -0.501 1.078</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">-0.1767 -0.1478 0.9731 -0.2189 0.9698 0.1075 0.9596 0.194 0.2037</matrix>
<vector3 dictRef="g:coupling.au">-0.0435 -0.0036 0.0472</vector3>
<vector3 dictRef="g:coupling.mhz">-1.68 -0.139 1.818</vector3>
<vector3 dictRef="g:coupling.g">-0.599 -0.05 0.649</vector3>
<vector3 dictRef="g:coupling.ten">-0.56 -0.046 0.607</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.2294 0.955 0.1881 -0.1428 -0.1582 0.977 0.9628 -0.251 0.1001</matrix>
<vector3 dictRef="g:coupling.au">-0.0198 -0.005 0.0249</vector3>
<vector3 dictRef="g:coupling.mhz">-2.662 -0.677 3.339</vector3>
<vector3 dictRef="g:coupling.g">-0.95 -0.242 1.191</vector3>
<vector3 dictRef="g:coupling.ten">-0.888 -0.226 1.114</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.2354 0.831 0.504 0.1176 -0.5391 0.834 0.9648 -0.1371 -0.2246</matrix>
<vector3 dictRef="g:coupling.au">-0.0068 -0.0031 0.0099</vector3>
<vector3 dictRef="g:coupling.mhz">-0.911 -0.418 1.329</vector3>
<vector3 dictRef="g:coupling.g">-0.325 -0.149 0.474</vector3>
<vector3 dictRef="g:coupling.ten">-0.304 -0.139 0.443</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.0852 0.9611 0.2629 0.9878 0.0469 0.1487 -0.1306 -0.2723 0.9533</matrix>
<vector3 dictRef="g:coupling.au">-0.009 0.0038 0.0053</vector3>
<vector3 dictRef="g:coupling.mhz">-1.209 0.504 0.705</vector3>
<vector3 dictRef="g:coupling.g">-0.431 0.18 0.252</vector3>
<vector3 dictRef="g:coupling.ten">-0.403 0.168 0.235</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.0812 -0.2171 0.9728 -0.0851 0.9739 0.2102 0.9931 0.0657 0.0975</matrix>
<vector3 dictRef="g:coupling.au">-0.0057 -4.0E-4 0.006</vector3>
<vector3 dictRef="g:coupling.mhz">-0.758 -0.049 0.807</vector3>
<vector3 dictRef="g:coupling.g">-0.271 -0.017 0.288</vector3>
<vector3 dictRef="g:coupling.ten">-0.253 -0.016 0.269</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.2267 0.9633 0.144 0.9732 0.218 0.0737 -0.0396 -0.1569 0.9868</matrix>
<vector3 dictRef="g:coupling.au">-0.0069 -0.0021 0.009</vector3>
<vector3 dictRef="g:coupling.mhz">-0.93 -0.282 1.212</vector3>
<vector3 dictRef="g:coupling.g">-0.332 -0.101 0.432</vector3>
<vector3 dictRef="g:coupling.ten">-0.31 -0.094 0.404</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">47</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">-0.0414 -0.1868 0.9815 -0.4032 0.9019 0.1546 0.9142 0.3894 0.1127</matrix>
<vector3 dictRef="g:coupling.au">-0.003 -0.0011 0.0041</vector3>
<vector3 dictRef="g:coupling.mhz">-0.397 -0.154 0.551</vector3>
<vector3 dictRef="g:coupling.g">-0.142 -0.055 0.196</vector3>
<vector3 dictRef="g:coupling.ten">-0.132 -0.051 0.184</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.5018 0.8549 0.1319 0.8574 0.4713 0.2068 -0.1146 -0.2168 0.9695</matrix>
<vector3 dictRef="g:coupling.au">-0.0076 0.0021 0.0055</vector3>
<vector3 dictRef="g:coupling.mhz">-1.022 0.278 0.745</vector3>
<vector3 dictRef="g:coupling.g">-0.365 0.099 0.266</vector3>
<vector3 dictRef="g:coupling.ten">-0.341 0.093 0.248</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">0.0492 -0.3435 0.9379 -0.3733 0.8646 0.3363 0.9264 0.3666 0.0857</matrix>
<vector3 dictRef="g:coupling.au">-0.006 -0.005 0.0109</vector3>
<vector3 dictRef="g:coupling.mhz">-0.801 -0.666 1.467</vector3>
<vector3 dictRef="g:coupling.g">-0.286 -0.238 0.523</vector3>
<vector3 dictRef="g:coupling.ten">-0.267 -0.222 0.489</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">-0.5282 0.849 0.0178 0.8313 0.5127 0.2147 -0.1731 -0.1282 0.9765</matrix>
<vector3 dictRef="g:coupling.au">-0.0431 0.0055 0.0376</vector3>
<vector3 dictRef="g:coupling.mhz">-1.663 0.214 1.449</vector3>
<vector3 dictRef="g:coupling.g">-0.593 0.076 0.517</vector3>
<vector3 dictRef="g:coupling.ten">-0.555 0.071 0.483</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.2656 0.2703 0.9254 0.4743 0.799 -0.3695 0.8393 -0.5371 -0.084</matrix>
<vector3 dictRef="g:coupling.au">-0.0152 -0.0122 0.0275</vector3>
<vector3 dictRef="g:coupling.mhz">-8.128 -6.53 14.657</vector3>
<vector3 dictRef="g:coupling.g">-2.9 -2.33 5.23</vector3>
<vector3 dictRef="g:coupling.ten">-2.711 -2.178 4.889</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.3337 0.9418 -0.0401 0.0204 0.0354 0.9992 0.9425 -0.3343 -0.0074</matrix>
<vector3 dictRef="g:coupling.au">-0.0039 -0.0036 0.0075</vector3>
<vector3 dictRef="g:coupling.mhz">-2.071 -1.94 4.011</vector3>
<vector3 dictRef="g:coupling.g">-0.739 -0.692 1.431</vector3>
<vector3 dictRef="g:coupling.ten">-0.691 -0.647 1.338</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.0703 -0.1388 0.9878 0.0283 0.9896 0.1411 0.9971 -0.0379 0.0656</matrix>
<vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0034</vector3>
<vector3 dictRef="g:coupling.mhz">-0.944 -0.864 1.809</vector3>
<vector3 dictRef="g:coupling.g">-0.337 -0.308 0.645</vector3>
<vector3 dictRef="g:coupling.ten">-0.315 -0.288 0.603</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">-0.1456 0.9787 0.1448 -0.0695 -0.1561 0.9853 0.9869 0.1334 0.0907</matrix>
<vector3 dictRef="g:coupling.au">-0.0017 -0.0011 0.0027</vector3>
<vector3 dictRef="g:coupling.mhz">-0.905 -0.562 1.467</vector3>
<vector3 dictRef="g:coupling.g">-0.323 -0.2 0.523</vector3>
<vector3 dictRef="g:coupling.ten">-0.302 -0.187 0.489</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">-0.0505 -0.2103 0.9763 -0.5165 0.8422 0.1547 0.8548 0.4965 0.1511</matrix>
<vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
<vector3 dictRef="g:coupling.mhz">-0.733 -0.582 1.315</vector3>
<vector3 dictRef="g:coupling.g">-0.262 -0.208 0.469</vector3>
<vector3 dictRef="g:coupling.ten">-0.244 -0.194 0.439</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>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-3.08543069e-01 7.60066431e+00 1.18983504e+00</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="57">24 8 6 8 6 6 6 6 6 6 6 6 6 6 6 8 8 7 7 1 1 1 1 1 1 7 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1 7 6 6 6 6 6 6 6 6 7 1 1 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000131423 -0.048057481 0.006081865</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.028254938 -0.003184123 -0.003868963</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.038403242 -0.032090733 0.023147039</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.037696998 0.056701413 -0.025727570</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004888841 0.011773254 0.011214975</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002325581 -0.004402374 -0.002765689</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006522708 -0.003280622 -0.004703413</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.014089625 -0.000921527 -0.000675321</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.019208154 -0.004445467 0.010446369</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.021770837 0.006510709 -0.017104770</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.009691578 -0.006786876 0.000471643</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005959553 0.003647784 0.006532202</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003202404 -0.004208913 0.002822035</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002928212 -0.001330004 -0.015093047</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.049407003 -0.000151702 -0.021228013</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.074760320 0.028304875 0.027016091</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.021096698 -0.017803209 0.004260307</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.038208374 -0.001300007 -0.019750180</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.030799202 0.024851197 0.023593130</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001972408 -0.000940989 -0.001705141</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001486040 0.001404813 -0.000657162</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317242 0.000848326 -0.000571141</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000838716 0.002291778 0.001000925</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001917346 0.001102323 0.000687290</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000909719 -0.001642916 0.001327684</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009004163 -0.010704722 0.032769130</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001248125 -0.010273229 0.020745859</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942469 0.011185325 -0.023619692</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002306684 0.009805287 0.021615348</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004268923 -0.016092428 0.021611856</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004688479 0.018033299 -0.002652261</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933740 0.001837460 -0.025996404</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004428787 -0.017973588 0.021331736</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004228326 0.011502142 -0.022110927</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000515448 0.005096784 -0.018914374</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000291705 0.001126626 -0.012649691</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000089168 0.000734218 0.001005371</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625008 0.002236787 -0.001755237</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000047349 -0.000170807 0.001858706</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001545862 -0.005076429 0.000464717</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000390575 -0.001791775 -0.004266635</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003089283 -0.014487109 -0.041183994</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005107306 -0.011576097 -0.016797765</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004367878 0.012635884 0.020361385</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002232613 0.006768324 -0.021260945</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004486155 -0.015393940 -0.024101303</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005783063 0.020061670 0.000805828</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001135416 -0.004055939 0.025313825</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005992870 -0.018703623 -0.019182420</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002710951 0.013964549 0.020153644</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001717834 0.004351840 0.020152517</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947495 0.004067754 0.016857035</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000224864 -0.000434053 -0.000008816</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000489927 0.001466441 0.002580818</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000236295 -0.000911839 -0.001686121</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000771872 -0.003153207 0.000789657</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000315741 -0.000965132 0.003018009</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.074760320</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015878902</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">6.0383</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0368</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0372</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0381</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0412</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0450</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0449</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0449</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0452</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0452</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0215</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0211</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0187</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0185</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0182</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0178</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0177</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0176</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0176</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0176</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0176</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</scalar>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0175</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">-1793.82913455403</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913658561</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002031587</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913659409</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008474</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913659840</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004311</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913660134</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002939</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913660141</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913660143</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913660142</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913660145</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1793.82913660143</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1793.82913660</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
</list>
</list>
<module cmlx:templateRef="ssquared">
<list cmlx:templateRef="ssquared">
<scalar dataType="xsd:double" dictRef="g:ssquared">6.0175</scalar>
</list>
</module>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.740323113045e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.300288614328e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.054237039847e+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=     1657004 IEndB=     1657004 NGot= 13421772800 MDV= 13420659511</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420659511 LenY= 13420120021</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">6.0175</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="14">131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
<array dataType="xsd:string" dictRef="x:label" size="14">O O O O O O O O O V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="14">-0.251237 -0.250176 -0.240935 -0.238630 -0.238580 -0.209221 -0.206560 -0.155899 -0.155199 -0.100411 -0.096317 -0.079961 -0.073081 -0.061682</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="14">2.358242 2.509792 1.331392 1.283378 1.261230 4.694192 5.020823 4.954214 5.063072 1.677634 1.816813 1.660223 1.541104 1.790325</array>
</module>
<module>
<scalar dataType="xsd:string" dictRef="g:spintype">beta</scalar>
<array dataType="xsd:integer" dictRef="x:serial" size="14">131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
<array dataType="xsd:string" dictRef="x:label" size="14">O O O O O V V V V V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="14">-0.249237 -0.244349 -0.240485 -0.237934 -0.237915 -0.102778 -0.099803 -0.082913 -0.072692 -0.065053 -0.054642 -0.054226 -0.013562 -0.011522</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="14">2.347266 2.305695 1.313504 1.296755 1.254857 1.725712 1.673337 1.597939 1.525433 1.744601 1.547994 1.482568 1.520542 1.431119</array>
</module>
<scalar dataType="xsd:string" dictRef="g:totalkineticener">1.740323113045D+03</scalar>
</module>
<module cmlx:templateRef="l601.fermi">
<list cmlx:templateRef="fermi.atom">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:string" dictRef="x:elementType" size="57">Cr O C O C C C C C C C C C C C O O N N H H H H H H N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H</array>
<array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">53 17 13 17 13 13 13 13 13 13 13 13 13 13 13 17 17 14 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">-0.00001 0.00141 0.00154 0.01122 -0.00015 -0.00002 0.00146 0.00059 -0.00036 -0.00036 0.00059 0.00146 -0.00002 -0.00015 0.00154 0.01123 0.00141 0.05148 0.05148 0.00028 -0.00016 0.00026 0.00026 -0.00016 0.00028 -0.05220 0.00297 -0.00231 0.00253 -0.00158 0.00199 -0.00123 0.00147 -0.00063 0.01813 -0.00030 0.00003 0.00014 -0.00021 0.00008 -0.00016 -0.05220 0.00297 -0.00231 0.00253 -0.00158 0.00199 -0.00123 0.00147 -0.00064 0.01812 -0.00030 0.00003 0.00014 -0.00021 0.00008 -0.00016</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00066 -0.21373 0.43222 -1.70050 -0.04192 -0.00544 0.41156 0.16459 -0.10105 -0.10096 0.16457 0.41169 -0.00565 -0.04186 0.43279 -1.70134 -0.21374 4.15834 4.15858 0.31096 -0.17762 0.29546 0.29552 -0.17766 0.31103 -4.21612 0.83474 -0.64917 0.71042 -0.44360 0.55946 -0.34602 0.41410 -0.17843 1.46424 -0.33195 0.03122 0.15253 -0.23925 0.09029 -0.17461 -4.21668 0.83545 -0.64900 0.71044 -0.44364 0.55949 -0.34602 0.41411 -0.17881 1.46368 -0.33192 0.03122 0.15252 -0.23927 0.09028 -0.17462</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00024 -0.07626 0.15423 -0.60678 -0.01496 -0.00194 0.14686 0.05873 -0.03606 -0.03602 0.05872 0.14690 -0.00202 -0.01494 0.15443 -0.60708 -0.07627 1.48380 1.48389 0.11096 -0.06338 0.10543 0.10545 -0.06339 0.11098 -1.50442 0.29786 -0.23164 0.25350 -0.15829 0.19963 -0.12347 0.14776 -0.06367 0.52248 -0.11845 0.01114 0.05443 -0.08537 0.03222 -0.06231 -1.50462 0.29811 -0.23158 0.25350 -0.15830 0.19964 -0.12347 0.14776 -0.06380 0.52228 -0.11844 0.01114 0.05442 -0.08538 0.03221 -0.06231</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00022 -0.07129 0.14417 -0.56723 -0.01398 -0.00181 0.13728 0.05490 -0.03371 -0.03368 0.05490 0.13733 -0.00189 -0.01396 0.14436 -0.56751 -0.07130 1.38707 1.38715 0.10373 -0.05925 0.09856 0.09858 -0.05926 0.10375 -1.40634 0.27844 -0.21654 0.23697 -0.14797 0.18662 -0.11542 0.13813 -0.05952 0.48842 -0.11073 0.01042 0.05088 -0.07981 0.03012 -0.05824 -1.40653 0.27868 -0.21648 0.23698 -0.14798 0.18663 -0.11542 0.13813 -0.05964 0.48823 -0.11072 0.01041 0.05088 -0.07981 0.03011 -0.05825</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:double" dictRef="g:spindipole.xx" size="57">-1.478361 0.023104 -0.017096 -0.029777 -0.012680 -0.008338 0.002180 -0.007658 -0.012900 -0.012900 -0.007658 0.002181 -0.008338 -0.012681 -0.017100 -0.029775 0.023108 -0.074348 -0.074332 -0.004091 -0.002554 -0.003844 -0.003844 -0.002554 -0.004092 0.061248 0.023529 0.016679 0.002843 0.008263 -0.003072 0.005447 -0.000506 0.015344 0.007648 0.017219 0.006990 0.003429 0.002636 0.001649 0.001558 0.061248 0.023536 0.016682 0.002842 0.008264 -0.003073 0.005447 -0.000506 0.015343 0.007637 0.017224 0.006991 0.003429 0.002636 0.001649 0.001558</array>
<array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">1.427679 -0.018867 -0.015954 -0.027622 -0.004417 0.002638 0.001153 0.010465 0.026546 0.026551 0.010468 0.001156 0.002642 -0.004406 -0.015950 -0.027627 -0.018870 0.075654 0.075595 -0.000588 0.002605 0.006817 0.006818 0.002607 -0.000586 -0.001274 -0.022960 0.000016 -0.011154 0.001608 -0.007554 0.002034 -0.004642 -0.002635 -0.033709 0.000116 -0.003058 -0.001607 -0.001523 -0.000037 0.002834 -0.001264 -0.022966 0.000017 -0.011156 0.001609 -0.007556 0.002035 -0.004644 -0.002635 -0.033711 0.000121 -0.003058 -0.001607 -0.001524 -0.000037 0.002833</array>
<array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">0.050682 -0.004237 0.033050 0.057399 0.017096 0.005701 -0.003333 -0.002807 -0.013646 -0.013651 -0.002810 -0.003337 0.005696 0.017088 0.033050 0.057402 -0.004237 -0.001306 -0.001262 0.004680 -0.000051 -0.002973 -0.002974 -0.000053 0.004677 -0.059974 -0.000569 -0.016696 0.008311 -0.009870 0.010626 -0.007481 0.005148 -0.012709 0.026061 -0.017335 -0.003932 -0.001821 -0.001112 -0.001612 -0.004392 -0.059984 -0.000570 -0.016699 0.008314 -0.009872 0.010628 -0.007482 0.005150 -0.012709 0.026074 -0.017345 -0.003933 -0.001822 -0.001112 -0.001612 -0.004391</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:double" dictRef="g:spindipole.xy" size="57">-0.000163 -0.001454 0.000140 0.000263 0.000366 0.000136 0.000155 0.000433 0.000876 -0.000867 -0.000431 -0.000155 -0.000135 -0.000372 -0.000143 -0.000264 0.001437 -0.008345 0.008407 0.000196 0.000217 0.000178 -0.000175 -0.000215 -0.000195 -0.000331 0.010701 0.003003 -0.001446 -0.001170 -0.001660 -0.002736 -0.005687 -0.008525 -0.028192 0.024040 0.002548 -0.000482 -0.001390 -0.001919 -0.005898 0.000345 -0.010705 -0.003005 0.001446 0.001168 0.001660 0.002736 0.005687 0.008522 0.028194 -0.024051 -0.002550 0.000482 0.001389 0.001918 0.005898</array>
<array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">-0.027070 0.001630 -0.001251 -0.001136 -0.001279 -0.000317 0.000133 -0.000233 0.000719 0.000712 -0.000232 0.000134 -0.000316 -0.001274 -0.001254 -0.001149 0.001614 -0.005912 -0.005959 -0.000351 -0.000149 -0.000063 -0.000062 -0.000147 -0.000350 0.002796 0.001010 0.000781 -0.000128 0.000347 -0.000348 0.000165 -0.000334 0.000372 -0.001835 0.001727 0.000337 0.000096 0.000028 -0.000003 -0.000098 0.002738 0.000995 0.000761 -0.000120 0.000335 -0.000336 0.000160 -0.000322 0.000357 -0.001783 0.001689 0.000329 0.000093 0.000027 -0.000003 -0.000094</array>
<array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">-0.000197 0.002715 -0.008998 0.009996 -0.021111 -0.009816 -0.006320 -0.006518 -0.005791 0.005779 0.006515 0.006319 0.009817 0.021118 0.009011 -0.009985 -0.002711 0.096009 -0.096022 -0.005078 -0.003961 -0.002173 0.002170 0.003961 0.005080 0.002149 -0.000630 0.000719 -0.000745 0.000411 -0.000736 0.000307 -0.000508 0.000181 -0.003012 0.001240 0.000091 -0.000002 -0.000046 0.000018 0.000148 -0.002090 0.000609 -0.000699 0.000724 -0.000401 0.000717 -0.000299 0.000496 -0.000177 0.002951 -0.001213 -0.000089 0.000002 0.000045 -0.000018 -0.000143</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">0.9998 1.0E-4 0.0177 -0.0177 1.0E-4 0.9998 -1.0E-4 1.0 -1.0E-4</matrix>
<vector3 dictRef="g:coupling.au">-1.4788 0.0512 1.4277</vector3>
<vector3 dictRef="g:coupling.mhz">44.689 -1.546 -43.143</vector3>
<vector3 dictRef="g:coupling.g">15.946 -0.552 -15.395</vector3>
<vector3 dictRef="g:coupling.ten">14.907 -0.516 -14.391</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">Cr</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">53</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0405 0.9828 -0.18 -0.0496 0.1819 0.9821 0.9979 -0.0308 0.0562</matrix>
<vector3 dictRef="g:coupling.au">-0.0194 -0.0038 0.0232</vector3>
<vector3 dictRef="g:coupling.mhz">1.406 0.276 -1.682</vector3>
<vector3 dictRef="g:coupling.g">0.502 0.099 -0.6</vector3>
<vector3 dictRef="g:coupling.ten">0.469 0.092 -0.561</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1798 0.9677 0.1765 0.9834 -0.1812 -0.008 -0.0242 -0.175 0.9843</matrix>
<vector3 dictRef="g:coupling.au">-0.0176 -0.0171 0.0347</vector3>
<vector3 dictRef="g:coupling.mhz">-2.358 -2.296 4.654</vector3>
<vector3 dictRef="g:coupling.g">-0.841 -0.819 1.661</vector3>
<vector3 dictRef="g:coupling.ten">-0.786 -0.766 1.552</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">0.9458 -0.321 0.0491 0.3245 0.9401 -0.1049 -0.0124 0.1152 0.9933</matrix>
<vector3 dictRef="g:coupling.au">-0.0299 -0.0286 0.0586</vector3>
<vector3 dictRef="g:coupling.mhz">2.165 2.073 -4.238</vector3>
<vector3 dictRef="g:coupling.g">0.773 0.74 -1.512</vector3>
<vector3 dictRef="g:coupling.ten">0.722 0.691 -1.414</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0762 0.8491 0.5227 0.9966 -0.0806 -0.0143 -0.03 -0.5221 0.8524</matrix>
<vector3 dictRef="g:coupling.au">-0.0174 -0.0127 0.0301</vector3>
<vector3 dictRef="g:coupling.mhz">-2.332 -1.703 4.035</vector3>
<vector3 dictRef="g:coupling.g">-0.832 -0.608 1.44</vector3>
<vector3 dictRef="g:coupling.ten">-0.778 -0.568 1.346</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">0.9991 0.0207 0.037 -0.0397 0.7595 0.6493 -0.0147 -0.6502 0.7596</matrix>
<vector3 dictRef="g:coupling.au">-0.0083 -0.0058 0.0141</vector3>
<vector3 dictRef="g:coupling.mhz">-1.12 -0.773 1.893</vector3>
<vector3 dictRef="g:coupling.g">-0.4 -0.276 0.676</vector3>
<vector3 dictRef="g:coupling.ten">-0.374 -0.258 0.632</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">-0.0199 0.5768 0.8166 0.9997 -3.0E-4 0.0246 0.0144 0.8169 -0.5766</matrix>
<vector3 dictRef="g:coupling.au">-0.0078 0.0022 0.0056</vector3>
<vector3 dictRef="g:coupling.mhz">-1.047 0.293 0.754</vector3>
<vector3 dictRef="g:coupling.g">-0.373 0.105 0.269</vector3>
<vector3 dictRef="g:coupling.ten">-0.349 0.098 0.251</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">0.9995 -0.0129 0.0305 -0.0234 0.379 0.9251 0.0235 0.9253 -0.3785</matrix>
<vector3 dictRef="g:coupling.au">-0.0077 -0.0055 0.0131</vector3>
<vector3 dictRef="g:coupling.mhz">-1.029 -0.734 1.764</vector3>
<vector3 dictRef="g:coupling.g">-0.367 -0.262 0.629</vector3>
<vector3 dictRef="g:coupling.ten">-0.343 -0.245 0.588</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">-0.3995 0.1354 0.9067 0.9165 0.0384 0.3981 0.019 0.99 -0.1394</matrix>
<vector3 dictRef="g:coupling.au">-0.0148 -0.0126 0.0274</vector3>
<vector3 dictRef="g:coupling.mhz">-1.99 -1.684 3.674</vector3>
<vector3 dictRef="g:coupling.g">-0.71 -0.601 1.311</vector3>
<vector3 dictRef="g:coupling.ten">-0.664 -0.562 1.225</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">-0.3971 -0.1351 0.9078 0.9176 -0.0381 0.3957 -0.0189 0.9901 0.1391</matrix>
<vector3 dictRef="g:coupling.au">-0.0148 -0.0126 0.0274</vector3>
<vector3 dictRef="g:coupling.mhz">-1.989 -1.685 3.674</vector3>
<vector3 dictRef="g:coupling.g">-0.71 -0.601 1.311</vector3>
<vector3 dictRef="g:coupling.ten">-0.663 -0.562 1.226</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">0.9994 0.0127 0.0308 -0.0237 -0.3788 0.9252 -0.0234 0.9254 0.3783</matrix>
<vector3 dictRef="g:coupling.au">-0.0077 -0.0055 0.0131</vector3>
<vector3 dictRef="g:coupling.mhz">-1.029 -0.734 1.764</vector3>
<vector3 dictRef="g:coupling.g">-0.367 -0.262 0.629</vector3>
<vector3 dictRef="g:coupling.ten">-0.343 -0.245 0.588</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">-0.02 -0.5766 0.8168 0.9997 3.0E-4 0.0246 -0.0144 0.817 0.5764</matrix>
<vector3 dictRef="g:coupling.au">-0.0078 0.0022 0.0056</vector3>
<vector3 dictRef="g:coupling.mhz">-1.047 0.293 0.754</vector3>
<vector3 dictRef="g:coupling.g">-0.374 0.105 0.269</vector3>
<vector3 dictRef="g:coupling.ten">-0.349 0.098 0.251</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">0.9991 -0.0208 0.037 0.0399 0.7593 -0.6495 -0.0146 0.6504 0.7595</matrix>
<vector3 dictRef="g:coupling.au">-0.0083 -0.0058 0.0141</vector3>
<vector3 dictRef="g:coupling.mhz">-1.12 -0.773 1.893</vector3>
<vector3 dictRef="g:coupling.g">-0.4 -0.276 0.676</vector3>
<vector3 dictRef="g:coupling.ten">-0.374 -0.258 0.632</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">-0.0745 0.8491 -0.523 0.9968 0.0792 -0.0135 -0.0299 0.5223 0.8522</matrix>
<vector3 dictRef="g:coupling.au">-0.0174 -0.0127 0.0301</vector3>
<vector3 dictRef="g:coupling.mhz">-2.332 -1.703 4.036</vector3>
<vector3 dictRef="g:coupling.g">-0.832 -0.608 1.44</vector3>
<vector3 dictRef="g:coupling.ten">-0.778 -0.568 1.346</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">-0.1778 0.9681 -0.1767 0.9838 0.1793 -0.0076 -0.0243 0.1752 0.9842</matrix>
<vector3 dictRef="g:coupling.au">-0.0176 -0.0171 0.0347</vector3>
<vector3 dictRef="g:coupling.mhz">-2.358 -2.297 4.654</vector3>
<vector3 dictRef="g:coupling.g">-0.841 -0.82 1.661</vector3>
<vector3 dictRef="g:coupling.ten">-0.786 -0.766 1.553</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">0.9451 0.3231 0.0494 -0.3266 0.9394 0.1046 -0.0126 -0.115 0.9933</matrix>
<vector3 dictRef="g:coupling.au">-0.0299 -0.0286 0.0586</vector3>
<vector3 dictRef="g:coupling.mhz">2.165 2.073 -4.238</vector3>
<vector3 dictRef="g:coupling.g">0.773 0.74 -1.512</vector3>
<vector3 dictRef="g:coupling.ten">0.722 0.691 -1.414</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.04 0.9829 0.1797 -0.0492 -0.1816 0.9821 0.998 0.0305 0.0556</matrix>
<vector3 dictRef="g:coupling.au">-0.0194 -0.0038 0.0232</vector3>
<vector3 dictRef="g:coupling.mhz">1.406 0.276 -1.682</vector3>
<vector3 dictRef="g:coupling.g">0.502 0.099 -0.6</vector3>
<vector3 dictRef="g:coupling.ten">0.469 0.092 -0.561</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9985 0.0249 0.0478 -0.0256 -0.5612 0.8273 -0.0474 0.8273 0.5598</matrix>
<vector3 dictRef="g:coupling.au">-0.0748 -0.0663 0.1411</vector3>
<vector3 dictRef="g:coupling.mhz">-2.886 -2.555 5.442</vector3>
<vector3 dictRef="g:coupling.g">-1.03 -0.912 1.942</vector3>
<vector3 dictRef="g:coupling.ten">-0.963 -0.852 1.815</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">0.9985 -0.025 0.0482 -0.0259 0.5614 0.8271 0.0478 0.8271 -0.56</matrix>
<vector3 dictRef="g:coupling.au">-0.0748 -0.0663 0.1411</vector3>
<vector3 dictRef="g:coupling.mhz">-2.886 -2.555 5.441</vector3>
<vector3 dictRef="g:coupling.g">-1.03 -0.912 1.942</vector3>
<vector3 dictRef="g:coupling.ten">-0.963 -0.852 1.815</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">19</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">0.9988 0.0121 0.0469 -0.0347 0.8546 0.518 -0.0339 -0.5191 0.8541</matrix>
<vector3 dictRef="g:coupling.au">-0.0041 -0.0037 0.0078</vector3>
<vector3 dictRef="g:coupling.mhz">-2.19 -1.961 4.151</vector3>
<vector3 dictRef="g:coupling.g">-0.782 -0.7 1.481</vector3>
<vector3 dictRef="g:coupling.ten">-0.731 -0.654 1.385</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">-0.0174 0.5844 0.8113 0.9993 -0.0164 0.0333 0.0328 0.8113 -0.5837</matrix>
<vector3 dictRef="g:coupling.au">-0.0029 -0.0026 0.0055</vector3>
<vector3 dictRef="g:coupling.mhz">-1.548 -1.367 2.915</vector3>
<vector3 dictRef="g:coupling.g">-0.552 -0.488 1.04</vector3>
<vector3 dictRef="g:coupling.ten">-0.516 -0.456 0.972</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">0.9981 -0.0041 0.0614 -0.0592 0.208 0.9763 0.0168 0.9781 -0.2074</matrix>
<vector3 dictRef="g:coupling.au">-0.0038 -0.0034 0.0073</vector3>
<vector3 dictRef="g:coupling.mhz">-2.053 -1.831 3.884</vector3>
<vector3 dictRef="g:coupling.g">-0.733 -0.653 1.386</vector3>
<vector3 dictRef="g:coupling.ten">-0.685 -0.611 1.296</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">0.9981 0.0039 0.0616 -0.0595 -0.2077 0.9764 -0.0166 0.9782 0.2071</matrix>
<vector3 dictRef="g:coupling.au">-0.0038 -0.0034 0.0073</vector3>
<vector3 dictRef="g:coupling.mhz">-2.053 -1.831 3.884</vector3>
<vector3 dictRef="g:coupling.g">-0.733 -0.653 1.386</vector3>
<vector3 dictRef="g:coupling.ten">-0.685 -0.611 1.296</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">-0.0176 -0.5842 0.8115 0.9993 0.0161 0.0332 -0.0325 0.8115 0.5835</matrix>
<vector3 dictRef="g:coupling.au">-0.0029 -0.0026 0.0055</vector3>
<vector3 dictRef="g:coupling.mhz">-1.548 -1.367 2.915</vector3>
<vector3 dictRef="g:coupling.g">-0.552 -0.488 1.04</vector3>
<vector3 dictRef="g:coupling.ten">-0.516 -0.456 0.972</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">0.9988 -0.0122 0.0468 0.0347 0.8545 -0.5183 -0.0337 0.5193 0.8539</matrix>
<vector3 dictRef="g:coupling.au">-0.0041 -0.0037 0.0078</vector3>
<vector3 dictRef="g:coupling.mhz">-2.191 -1.961 4.151</vector3>
<vector3 dictRef="g:coupling.g">-0.782 -0.7 1.481</vector3>
<vector3 dictRef="g:coupling.ten">-0.731 -0.654 1.385</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">-0.0231 -0.0366 0.9991 0.0037 0.9993 0.0367 0.9997 -0.0045 0.023</matrix>
<vector3 dictRef="g:coupling.au">-0.0601 -0.0012 0.0613</vector3>
<vector3 dictRef="g:coupling.mhz">-2.319 -0.046 2.365</vector3>
<vector3 dictRef="g:coupling.g">-0.827 -0.016 0.844</vector3>
<vector3 dictRef="g:coupling.ten">-0.773 -0.015 0.789</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">26</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">-0.2145 0.9762 0.0336 -0.0242 -0.0397 0.9989 0.9764 0.2134 0.0322</matrix>
<vector3 dictRef="g:coupling.au">-0.0253 -6.0E-4 0.0259</vector3>
<vector3 dictRef="g:coupling.mhz">-3.399 -0.076 3.476</vector3>
<vector3 dictRef="g:coupling.g">-1.213 -0.027 1.24</vector3>
<vector3 dictRef="g:coupling.ten">-1.134 -0.025 1.159</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.0198 -0.0393 0.999 -0.1738 0.9842 0.0353 0.9846 0.1729 0.0263</matrix>
<vector3 dictRef="g:coupling.au">-0.0167 -5.0E-4 0.0172</vector3>
<vector3 dictRef="g:coupling.mhz">-2.246 -0.066 2.312</vector3>
<vector3 dictRef="g:coupling.g">-0.802 -0.023 0.825</vector3>
<vector3 dictRef="g:coupling.ten">-0.749 -0.022 0.771</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.1017 0.9941 0.0383 0.9947 -0.1022 0.0097 -0.0135 -0.0372 0.9992</matrix>
<vector3 dictRef="g:coupling.au">-0.0113 0.003 0.0083</vector3>
<vector3 dictRef="g:coupling.mhz">-1.52 0.401 1.119</vector3>
<vector3 dictRef="g:coupling.g">-0.543 0.143 0.399</vector3>
<vector3 dictRef="g:coupling.ten">-0.507 0.134 0.373</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">29</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">-0.0215 -0.0379 0.999 0.1665 0.9852 0.041 0.9858 -0.1672 0.0149</matrix>
<vector3 dictRef="g:coupling.au">-0.0099 0.0014 0.0085</vector3>
<vector3 dictRef="g:coupling.mhz">-1.328 0.192 1.136</vector3>
<vector3 dictRef="g:coupling.g">-0.474 0.068 0.405</vector3>
<vector3 dictRef="g:coupling.ten">-0.443 0.064 0.379</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.3138 0.9485 0.043 0.9493 -0.3144 0.0075 -0.0207 -0.0385 0.999</matrix>
<vector3 dictRef="g:coupling.au">-0.0081 -0.0025 0.0107</vector3>
<vector3 dictRef="g:coupling.mhz">-1.092 -0.339 1.431</vector3>
<vector3 dictRef="g:coupling.g">-0.39 -0.121 0.51</vector3>
<vector3 dictRef="g:coupling.ten">-0.364 -0.113 0.477</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.0208 -0.0381 0.9991 0.4848 0.8736 0.0434 0.8744 -0.4852 -3.0E-4</matrix>
<vector3 dictRef="g:coupling.au">-0.0075 5.0E-4 0.007</vector3>
<vector3 dictRef="g:coupling.mhz">-1.006 0.071 0.935</vector3>
<vector3 dictRef="g:coupling.g">-0.359 0.025 0.334</vector3>
<vector3 dictRef="g:coupling.ten">-0.336 0.024 0.312</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">0.5731 0.8183 0.044 0.8193 -0.5732 -0.0106 -0.0165 -0.0421 0.999</matrix>
<vector3 dictRef="g:coupling.au">-0.0087 0.0035 0.0052</vector3>
<vector3 dictRef="g:coupling.mhz">-1.161 0.467 0.694</vector3>
<vector3 dictRef="g:coupling.g">-0.414 0.166 0.248</vector3>
<vector3 dictRef="g:coupling.ten">-0.387 0.156 0.232</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">-0.0251 -0.0392 0.9989 0.3695 0.9281 0.0457 0.9289 -0.3703 0.0088</matrix>
<vector3 dictRef="g:coupling.au">-0.0127 -0.006 0.0187</vector3>
<vector3 dictRef="g:coupling.mhz">-1.708 -0.808 2.516</vector3>
<vector3 dictRef="g:coupling.g">-0.609 -0.288 0.898</vector3>
<vector3 dictRef="g:coupling.ten">-0.57 -0.269 0.839</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">0.4516 0.8909 0.0473 0.8888 -0.4539 0.0635 -0.078 -0.0134 0.9969</matrix>
<vector3 dictRef="g:coupling.au">-0.0482 0.0219 0.0262</vector3>
<vector3 dictRef="g:coupling.mhz">-1.857 0.845 1.012</vector3>
<vector3 dictRef="g:coupling.g">-0.663 0.302 0.361</vector3>
<vector3 dictRef="g:coupling.ten">-0.62 0.282 0.338</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">35</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">-0.0163 -0.0483 0.9987 -0.5773 0.816 0.03 0.8164 0.5761 0.0412</matrix>
<vector3 dictRef="g:coupling.au">-0.0174 -0.0168 0.0343</vector3>
<vector3 dictRef="g:coupling.mhz">-9.296 -8.989 18.285</vector3>
<vector3 dictRef="g:coupling.g">-3.317 -3.207 6.525</vector3>
<vector3 dictRef="g:coupling.ten">-3.101 -2.998 6.099</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">36</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">-0.0209 -0.0426 0.9989 -0.2335 0.9717 0.0366 0.9721 0.2325 0.0302</matrix>
<vector3 dictRef="g:coupling.au">-0.0039 -0.0037 0.0076</vector3>
<vector3 dictRef="g:coupling.mhz">-2.104 -1.957 4.06</vector3>
<vector3 dictRef="g:coupling.g">-0.751 -0.698 1.449</vector3>
<vector3 dictRef="g:coupling.ten">-0.702 -0.653 1.354</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0217 -0.0371 0.9991 0.0937 0.9948 0.039 0.9954 -0.0944 0.0181</matrix>
<vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
<vector3 dictRef="g:coupling.mhz">-0.973 -0.882 1.855</vector3>
<vector3 dictRef="g:coupling.g">-0.347 -0.315 0.662</vector3>
<vector3 dictRef="g:coupling.ten">-0.325 -0.294 0.619</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.2897 0.9562 0.0429 -0.0216 -0.0383 0.999 0.9569 -0.2904 0.0096</matrix>
<vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.0031</vector3>
<vector3 dictRef="g:coupling.mhz">-1.039 -0.593 1.631</vector3>
<vector3 dictRef="g:coupling.g">-0.371 -0.212 0.582</vector3>
<vector3 dictRef="g:coupling.ten">-0.346 -0.198 0.544</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.0206 -0.0366 0.9991 0.5463 0.8365 0.0419 0.8373 -0.5467 -0.0028</matrix>
<vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
<vector3 dictRef="g:coupling.mhz">-0.86 -0.688 1.548</vector3>
<vector3 dictRef="g:coupling.g">-0.307 -0.245 0.552</vector3>
<vector3 dictRef="g:coupling.ten">-0.287 -0.229 0.516</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.0198 -0.0366 0.9991 0.744 0.6671 0.0392 -0.6679 0.7441 0.014</matrix>
<vector3 dictRef="g:coupling.au">-0.0044 -0.0037 0.0081</vector3>
<vector3 dictRef="g:coupling.mhz">-2.345 -1.993 4.338</vector3>
<vector3 dictRef="g:coupling.g">-0.837 -0.711 1.548</vector3>
<vector3 dictRef="g:coupling.ten">-0.782 -0.665 1.447</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">-0.0226 0.0356 0.9991 -0.004 0.9994 -0.0357 0.9997 0.0048 0.0225</matrix>
<vector3 dictRef="g:coupling.au">-0.0601 -0.0012 0.0613</vector3>
<vector3 dictRef="g:coupling.mhz">-2.319 -0.046 2.365</vector3>
<vector3 dictRef="g:coupling.g">-0.827 -0.016 0.844</vector3>
<vector3 dictRef="g:coupling.ten">-0.773 -0.015 0.789</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.2145 0.9762 -0.0326 -0.0241 0.0387 0.999 0.9764 -0.2135 0.0318</matrix>
<vector3 dictRef="g:coupling.au">-0.0253 -6.0E-4 0.0259</vector3>
<vector3 dictRef="g:coupling.mhz">-3.4 -0.077 3.477</vector3>
<vector3 dictRef="g:coupling.g">-1.213 -0.027 1.241</vector3>
<vector3 dictRef="g:coupling.ten">-1.134 -0.026 1.16</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.0193 0.0382 0.9991 0.1738 0.9842 -0.0343 0.9846 -0.1729 0.0257</matrix>
<vector3 dictRef="g:coupling.au">-0.0167 -5.0E-4 0.0172</vector3>
<vector3 dictRef="g:coupling.mhz">-2.246 -0.066 2.312</vector3>
<vector3 dictRef="g:coupling.g">-0.802 -0.023 0.825</vector3>
<vector3 dictRef="g:coupling.ten">-0.749 -0.022 0.771</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.1017 0.9941 -0.0373 0.9947 0.1021 0.0084 -0.0122 0.0362 0.9993</matrix>
<vector3 dictRef="g:coupling.au">-0.0113 0.003 0.0083</vector3>
<vector3 dictRef="g:coupling.mhz">-1.521 0.401 1.119</vector3>
<vector3 dictRef="g:coupling.g">-0.543 0.143 0.399</vector3>
<vector3 dictRef="g:coupling.ten">-0.507 0.134 0.373</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
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<vector3 dictRef="g:coupling.au">-0.0099 0.0014 0.0085</vector3>
<vector3 dictRef="g:coupling.mhz">-1.328 0.192 1.136</vector3>
<vector3 dictRef="g:coupling.g">-0.474 0.068 0.405</vector3>
<vector3 dictRef="g:coupling.ten">-0.443 0.064 0.379</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
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<vector3 dictRef="g:coupling.au">-0.0081 -0.0025 0.0107</vector3>
<vector3 dictRef="g:coupling.mhz">-1.092 -0.339 1.431</vector3>
<vector3 dictRef="g:coupling.g">-0.39 -0.121 0.511</vector3>
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<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
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<vector3 dictRef="g:coupling.au">-0.0075 5.0E-4 0.007</vector3>
<vector3 dictRef="g:coupling.mhz">-1.006 0.071 0.935</vector3>
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</module>
<module cmlx:templateRef="atom">
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</module>
<module cmlx:templateRef="atom">
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<vector3 dictRef="g:coupling.au">-0.0127 -0.006 0.0187</vector3>
<vector3 dictRef="g:coupling.mhz">-1.707 -0.808 2.515</vector3>
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<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
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</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4517 0.891 -0.0463 0.8891 0.4538 0.0591 -0.0736 0.0145 0.9972</matrix>
<vector3 dictRef="g:coupling.au">-0.0482 0.0219 0.0262</vector3>
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<scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
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</module>
<module cmlx:templateRef="atom">
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<vector3 dictRef="g:coupling.au">-0.0174 -0.0169 0.0343</vector3>
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</module>
<module cmlx:templateRef="atom">
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<vector3 dictRef="g:coupling.au">-0.0039 -0.0037 0.0076</vector3>
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<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
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</module>
<module cmlx:templateRef="atom">
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</module>
<module cmlx:templateRef="atom">
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</module>
<module cmlx:templateRef="atom">
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</module>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
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<scalar dataType="xsd:string">PT286062.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2019-04-20T15:28:33.000+01:00</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">5-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.10162131e-03 5.62659920e+00 2.29023531e-03</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0028 14.3014 0.0058</array>
<scalar dataType="xsd:double" dictRef="x:dipole">14.3014</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.5972 -150.6120 -305.3537</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0034 3.5089 -0.0065</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">90.9238 31.9090 -122.8327 0.0034 3.5089 -0.0065</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0424 115.0964 -0.0170 0.0468 -217.1779 0.1819 0.0407 168.4548 -0.0157 -3.6366</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8493.1405 -5004.1768 -6227.1094 -0.1000 92.8376 0.1163 0.1635 21.2622 -0.3833 -2472.0213 -3391.6020 -1616.8756 0.1333 -28.7678 0.0789</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="554">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="556">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="554">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="556">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="139">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="135">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
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</property>
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<formula convention="iupac:inchi" inline="InChI=1S/C12H6N2O4.2C8H6N2.Cr/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-2-4-8-7(3-1)5-6-9-10-8;/h1-6H;2*1-6H;/q-2;2*-1;+4">
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</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
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<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-N87</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/Cr_pbp_1_VAC/Cr_pbp_1_VAC.com auto generated</scalar>
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<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H18CrN6O4)]</scalar>
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<parameter dictRef="cc:method">
<scalar dataType="xsd:string">UTPSSh</scalar>
</parameter>
<parameter dictRef="cc:basis">
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</parameter>
<parameter dictRef="g:operation">
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</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#P</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">UTPSSh/ChkBas</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="5">
<atomArray>
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<bond atomRefs2="a1 a16" order="S"/>
<bond atomRefs2="a1 a26" order="S"/>
<bond atomRefs2="a1 a42" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a19" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a21" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a8 a22" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
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<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
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<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a24" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a13 a25" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a18" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a26 a27" order="S"/>
<bond atomRefs2="a26 a35" order="S"/>
<bond atomRefs2="a27 a28" order="S"/>
<bond atomRefs2="a27 a36" order="S"/>
<bond atomRefs2="a28 a29" order="S"/>
<bond atomRefs2="a28 a37" order="S"/>
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<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a30 a38" order="S"/>
<bond atomRefs2="a31 a32" order="S"/>
<bond atomRefs2="a31 a39" order="S"/>
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<bond atomRefs2="a33 a34" order="S"/>
<bond atomRefs2="a33 a41" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a42 a43" order="S"/>
<bond atomRefs2="a42 a51" order="S"/>
<bond atomRefs2="a43 a44" order="S"/>
<bond atomRefs2="a43 a52" order="S"/>
<bond atomRefs2="a44 a45" order="S"/>
<bond atomRefs2="a44 a53" order="S"/>
<bond atomRefs2="a45 a50" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a46 a47" order="S"/>
<bond atomRefs2="a46 a54" order="S"/>
<bond atomRefs2="a47 a48" order="S"/>
<bond atomRefs2="a47 a55" order="S"/>
<bond atomRefs2="a48 a49" order="S"/>
<bond atomRefs2="a48 a56" order="S"/>
<bond atomRefs2="a49 a50" order="S"/>
<bond atomRefs2="a49 a57" order="S"/>
<bond atomRefs2="a50 a51" order="S"/>
</bondArray>
<formula concise="C28H18CrN6O4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">536.3334999999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1S/C12H6N2O4.2C8H6N2.Cr/c15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;2*1-2-4-8-7(3-1)5-6-9-10-8;/h1-6H;2*1-6H;/q-2;2*-1;+4">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,12,8,11,6,13,9,10,5,14,3,15,19,18,2,4,16,17;31,32,30,33,28,27,29,34,26,35;47,48,46,49,44,43,45,50,42,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16-1,17-1,18.1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:57CrO1C3OC3C3C3C3C3C3C3C3C3C3C3OO1N2N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s15;s10s14;s5s9;s6;s7;s8;s11;s12;s13;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s46;s47;s48;s45s49;s42s50;s43;s44;s46;s47;s48;s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<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/Cr_pbp_1_VAC/Cr_pbp_1_VAC.com auto gene</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="57">52 16 12 16 12 12 12 12 12 12 12 12 12 12 12 16 16 14 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="57">51.9405097 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="57">-11.6400000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /ichec/packages/gaussian/09e01/l101.exe)</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "Cr_pbp_1_VAC_HS.chk"</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 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="65">4 16 18 19 26 42 3 4 5 6 19 7 20 8 21 9 22 10 19 11 18 12 23 13 24 14 25 15 18 16 17 27 35 28 36 29 37 30 34 31 38 32 39 33 40 34 41 35 43 51 44 52 45 53 46 50 47 54 48 55 49 56 50 57 51</array>
<array dataType="xsd:double" dictRef="cc:distance" size="65">2.1762 2.1761 2.3794 2.3795 2.1251 2.1251 1.2584 1.2858 1.5166 1.3978 1.3371 1.3978 1.0836 1.3969 1.085 1.4016 1.0839 1.4895 1.3455 1.4016 1.3455 1.3969 1.0839 1.3978 1.085 1.3978 1.0836 1.5166 1.3371 1.2858 1.2584 1.3616 1.3139 1.3792 1.0825 1.4077 1.0848 1.4202 1.4337 1.3777 1.0854 1.4235 1.0853 1.3761 1.0851 1.4219 1.085 1.3619 1.3615 1.3139 1.3792 1.0825 1.4077 1.0848 1.4202 1.4337 1.3777 1.0854 1.4235 1.0853 1.3761 1.0851 1.4218 1.085 1.3619</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="114">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 A114</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="114">4 4 4 4 4 16 16 16 16 18 18 18 19 19 2 2 4 1 3 3 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 1 10 1 1 5 1 1 27 26 26 28 27 27 29 28 28 30 29 29 31 30 30 32 31 31 33 32 32 34 29 29 33 26 1 1 43 42 42 44 43 43 45 44 44 46 45 45 47 46 46 48 47 47 49 48 48 50 45 45 49 42</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 18 18 18 19 19 19 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="114">16 18 19 26 42 18 19 26 42 19 26 42 26 42 4 5 5 3 6 19 19 7 20 20 8 21 21 9 22 22 10 19 19 11 18 18 12 23 23 13 24 24 14 25 25 15 18 18 16 17 17 15 10 14 14 5 9 9 27 35 35 28 36 36 29 37 37 30 34 34 31 38 38 32 39 39 33 40 40 34 41 41 33 35 35 34 43 51 51 44 52 52 45 53 53 46 50 50 47 54 54 48 55 55 49 56 56 50 57 57 49 51 51 50</array>
<array dataType="xsd:double" dictRef="cc:angle" size="114">153.8364 135.846 70.3134 89.1518 89.1625 70.3175 135.8502 89.1556 89.1355 65.533 93.2545 93.0477 93.0569 93.2579 124.9109 118.8835 116.2056 123.741 124.1164 113.965 121.9186 117.8612 120.6071 121.5316 120.0321 120.1642 119.8036 118.4935 120.357 121.1493 125.3126 120.8935 113.7937 125.3121 113.7938 120.894 118.4939 121.1487 120.3572 120.0316 119.8037 120.1647 117.8617 121.5317 120.6065 124.1146 121.9189 113.9665 116.2063 118.8834 124.9103 123.7369 123.4252 115.7526 120.7997 115.7544 123.4212 120.8007 126.836 111.3752 121.7887 121.9937 115.5365 122.4697 118.4052 120.5036 121.0911 124.5511 116.2239 119.2249 119.6058 119.0708 121.3233 121.0105 119.8969 119.0926 120.8436 119.1876 119.9689 119.2766 121.8771 118.8463 120.0385 122.2631 117.6984 119.3253 126.8256 111.3841 121.7903 121.9935 115.5343 122.4722 118.4047 120.5039 121.0915 124.5509 116.2245 119.2245 119.606 119.0707 121.3233 121.0106 119.8968 119.0927 120.8435 119.1877 119.9688 119.2767 121.8768 118.8465 120.0387 122.2627 117.6986 119.3243</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="114">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">A115 A116</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="2">26 26</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="2">1 1</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="2">42 42</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="2">4 4</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">178.3143</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">172.6877</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="194">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 D189 D190 D191 D192 D193 D194</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="194">16 18 19 26 42 4 18 19 26 42 4 4 16 16 19 19 26 26 42 42 4 4 16 16 18 18 26 26 42 42 4 4 16 16 18 18 19 19 27 27 35 35 4 4 16 16 18 18 19 19 2 5 2 2 4 4 3 3 19 19 3 3 6 6 5 5 20 20 6 6 21 21 7 7 22 22 8 8 19 19 8 8 10 10 9 9 18 18 9 9 11 11 10 10 23 23 11 11 24 24 12 12 25 25 13 13 18 18 13 13 15 15 14 17 1 1 35 35 1 27 26 26 36 36 27 27 37 37 28 28 34 34 28 28 30 30 29 29 38 38 30 30 39 39 31 31 40 40 32 32 41 41 29 33 1 1 51 51 1 43 42 42 52 52 43 43 53 53 44 44 50 50 44 44 46 46 45 45 54 54 46 46 55 55 47 47 56 56 48 48 57 57 45 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="194">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 1 1 1 1 1 1 1 1 26 26 26 26 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 42 42 42 42 42 42 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 50 50</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="194">4 4 4 4 4 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 26 26 42 42 42 42 42 42 42 42 42 42 42 42 4 4 5 5 5 5 6 6 6 6 19 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 11 11 11 11 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 27 27 27 27 35 35 28 28 28 28 29 29 29 29 30 30 30 30 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 43 43 43 43 51 51 44 44 44 44 45 45 45 45 46 46 46 46 50 50 50 50 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="194">3 3 3 3 3 15 15 15 15 15 10 14 10 14 10 14 10 14 10 14 5 9 5 9 5 9 5 9 5 9 27 35 27 35 27 35 27 35 43 51 43 51 43 51 43 51 43 51 43 51 1 1 6 19 6 19 7 20 7 20 1 9 1 9 8 21 8 21 9 22 9 22 10 19 10 19 11 18 11 18 1 5 1 5 12 23 12 23 1 14 1 14 13 24 13 24 14 25 14 25 15 18 15 18 16 17 16 17 1 10 1 10 1 1 28 36 28 36 34 34 29 37 29 37 30 34 30 34 31 38 31 38 33 35 33 35 32 39 32 39 33 40 33 40 34 41 34 41 29 35 29 35 26 26 44 52 44 52 50 50 45 53 45 53 46 50 46 50 47 54 47 54 49 51 49 51 48 55 48 55 49 56 49 56 50 57 50 57 45 51 45 51 42 42</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="194">-178.9591 1.1958 0.9479 -92.6034 94.7089 -178.9468 0.9387 1.179 94.6984 -92.6085 0.3751 178.6542 -179.5524 -1.2733 0.6315 178.9106 92.5117 -89.2093 -91.5634 86.7157 -1.2888 -179.5258 178.6523 0.4153 178.9009 0.664 86.7139 -91.523 -89.2306 92.5324 105.2363 -74.744 -100.8734 79.1462 -30.6423 149.3774 35.0025 -144.9779 4.5006 -175.6038 -175.6548 4.2408 -100.9666 79.0837 105.1426 -74.8071 34.9053 -145.0444 -30.7392 149.3111 179.399 -0.5187 -0.7103 179.3527 179.2126 -0.7244 -179.7544 0.1659 0.1779 -179.9018 1.4647 179.7516 -178.4739 -0.187 -0.0258 179.9007 -179.9454 -0.0188 -0.1106 179.7297 179.9625 -0.1972 179.9605 0.1077 0.1215 -179.7313 2.3139 -177.8186 -177.8242 2.0433 178.1911 0.0398 -1.6776 -179.8289 179.9667 0.1264 0.1081 -179.7323 -1.6478 -179.8433 178.2262 0.0307 -0.1052 179.9642 179.7364 -0.1941 -0.0286 -179.9499 179.9017 -0.0196 -179.7711 0.1719 0.151 -179.9061 179.2347 -0.691 -0.7122 179.362 -178.5028 -0.1749 1.4455 179.7734 -0.5163 179.4045 -179.9128 0.1549 0.0657 -179.8666 179.9295 -0.052 -0.0387 179.963 179.8889 -0.1094 179.991 0.0024 -0.0107 -179.9993 179.9976 0.011 -0.0141 179.9993 -179.9957 0.0095 0.0151 -179.9798 0.01 179.9972 179.9963 -0.0164 -0.0068 179.981 -179.9941 -0.0063 0.0076 179.9687 -179.9801 -0.019 -0.0119 179.9832 -179.9742 0.0209 0.0148 -179.9801 -179.8825 0.1845 0.0624 -179.8706 179.9017 -0.0509 -0.0356 179.9642 179.8928 -0.1074 179.9891 0.0016 -0.0107 -179.9982 179.9996 0.0124 -0.0133 179.9995 -179.9978 0.0083 0.014 -179.98 0.0098 179.9972 179.9968 -0.0159 -0.0071 179.9811 -179.9946 -0.0064 0.0077 179.9693 -179.9804 -0.0188 -0.0113 179.983 -179.974 0.0202 0.016 -179.9782</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="194">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Red2BG is reusing G-inverse.</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 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>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="165">0.00051 0.00065 0.00155 0.00216 0.00221 0.00371 0.00550 0.00587 0.00754 0.00807 0.01069 0.01116 0.01383 0.01386 0.01474 0.01526 0.01532 0.01624 0.01641 0.01700 0.01705 0.01763 0.01771 0.01959 0.02002 0.02004 0.02012 0.02091 0.02166 0.02172 0.02185 0.02269 0.02301 0.02356 0.02363 0.02391 0.02417 0.02428 0.02443 0.02458 0.02504 0.02532 0.02532 0.02607 0.02611 0.02699 0.02723 0.02756 0.02767 0.02780 0.02791 0.02914 0.02920 0.02930 0.03143 0.03163 0.03879 0.05002 0.05186 0.05479 0.05505 0.06547 0.09300 0.09978 0.10393 0.10404 0.10619 0.10620 0.10845 0.10846 0.10867 0.10957 0.11017 0.11299 0.11534 0.12174 0.12184 0.12225 0.12312 0.12424 0.12425 0.12572 0.12639 0.13009 0.14483 0.17820 0.17911 0.17983 0.18063 0.18389 0.18840 0.19097 0.19356 0.19364 0.19381 0.19400 0.19531 0.19567 0.20290 0.20725 0.20761 0.20813 0.20950 0.21074 0.24477 0.24577 0.26081 0.26087 0.26151 0.27243 0.28547 0.28887 0.28948 0.28969 0.29906 0.33629 0.35883 0.35897 0.36378 0.36475 0.36481 0.36529 0.36534 0.36660 0.36662 0.36674 0.36713 0.36719 0.36748 0.36866 0.37052 0.37066 0.37082 0.37118 0.37473 0.37475 0.38451 0.38873 0.38881 0.40073 0.40086 0.40177 0.41699 0.43100 0.43449 0.44329 0.44533 0.44829 0.44917 0.45999 0.46165 0.48018 0.48165 0.48181 0.48438 0.49422 0.49436 0.50875 0.50934 0.50939 0.51306 0.52929 0.53040 0.68916 0.69058</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 73.16 degrees.</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">0.00064196 0.00000020</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="375">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 A114 A115 A116 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 D189 D190 D191 D192 D193 D194</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 NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
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</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">C28H18CrN6O4(5)</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">0.1168215 0.0698992 0.0636567</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= 25425 NPrTT= 144669 LenC2= 18758 LenP2D= 57870.</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= 691 RedAO= T EigKep= 3.12D-05 NBF= 691</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691</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= 671 671 675 676 682 MxSgAt= 57 MxSgA2= 57.</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">-1793.82913660149</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1793.82913660</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">6.0175</scalar>
</list>
</module>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.740323112363e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.300288614142e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.054237038671e+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=     1657004 IEndB=     1657004 NGot= 13421772800 MDV= 13420659511</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420659511 LenY= 13420120021</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">6.0175</scalar>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 13421770844 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= 600000000 NMat= 174 IRICut= 435 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 1.52D-13 1.00D-09 XBig12= 1.68D+03 1.40D+01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 1.52D-13 1.00D-09 XBig12= 3.56D+02 5.91D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 1.52D-13 1.00D-09 XBig12= 2.87D+00 2.48D-01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 1.52D-13 1.00D-09 XBig12= 3.45D-02 2.52D-02.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 4 Test12= 1.52D-13 1.00D-09 XBig12= 2.85D-04 1.74D-03.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 5 Test12= 1.52D-13 1.00D-09 XBig12= 1.58D-06 1.61D-04.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">130 vectors produced by pass 6 Test12= 1.52D-13 1.00D-09 XBig12= 5.64D-09 4.33D-06.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 7 Test12= 1.52D-13 1.00D-09 XBig12= 2.22D-11 4.46D-07.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 8 Test12= 1.52D-13 1.00D-09 XBig12= 1.28D-13 3.40D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 1.52D-13 1.00D-09 XBig12= 1.29D-14 1.36D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 10 Test12= 1.52D-13 1.00D-09 XBig12= 3.02D-14 1.87D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 11 Test12= 1.52D-13 1.00D-09 XBig12= 2.03D-14 1.97D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 12 Test12= 1.52D-13 1.00D-09 XBig12= 1.91D-14 1.50D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 13 Test12= 1.52D-13 1.00D-09 XBig12= 1.48D-14 1.69D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 14 Test12= 1.52D-13 1.00D-09 XBig12= 1.42D-15 4.40D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.02D-14</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1221 with 174 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 606.72 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="14">131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
<array dataType="xsd:string" dictRef="x:label" size="14">O O O O O O O O O V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="14">-0.251237 -0.250176 -0.240935 -0.238630 -0.238580 -0.209221 -0.206560 -0.155899 -0.155199 -0.100411 -0.096317 -0.079961 -0.073081 -0.061682</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="14">2.358242 2.509792 1.331392 1.283379 1.261230 4.694191 5.020823 4.954214 5.063072 1.677634 1.816813 1.660223 1.541104 1.790325</array>
</module>
<module>
<scalar dataType="xsd:string" dictRef="g:spintype">beta</scalar>
<array dataType="xsd:integer" dictRef="x:serial" size="14">131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
<array dataType="xsd:string" dictRef="x:label" size="14">O O O O O V V V V V V V V V</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="14">-0.249237 -0.244349 -0.240485 -0.237934 -0.237915 -0.102778 -0.099803 -0.082913 -0.072692 -0.065053 -0.054642 -0.054226 -0.013562 -0.011522</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="14">2.347266 2.305695 1.313504 1.296755 1.254857 1.725712 1.673337 1.597939 1.525433 1.744601 1.547994 1.482568 1.520542 1.431119</array>
</module>
<scalar dataType="xsd:string" dictRef="g:totalkineticener">1.740323112363D+03</scalar>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">604.641 0.024 707.181 -5.724 0.121 508.338</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">696.629 0.029 850.691 -6.242 0.162 580.902</array>
</module>
<module cmlx:templateRef="l601.fermi">
<list cmlx:templateRef="fermi.atom">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:string" dictRef="x:elementType" size="57">Cr O C O C C C C C C C C C C C O O N N H H H H H H N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H</array>
<array dataType="xsd:integer" dictRef="x:isotopeNumber" size="57">53 17 13 17 13 13 13 13 13 13 13 13 13 13 13 17 17 14 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">-0.00001 0.00141 0.00154 0.01122 -0.00015 -0.00002 0.00146 0.00059 -0.00036 -0.00036 0.00059 0.00146 -0.00002 -0.00015 0.00154 0.01123 0.00141 0.05148 0.05148 0.00028 -0.00016 0.00026 0.00026 -0.00016 0.00028 -0.05220 0.00297 -0.00231 0.00253 -0.00158 0.00199 -0.00123 0.00147 -0.00063 0.01813 -0.00030 0.00003 0.00014 -0.00021 0.00008 -0.00016 -0.05220 0.00297 -0.00231 0.00253 -0.00158 0.00199 -0.00123 0.00147 -0.00064 0.01812 -0.00030 0.00003 0.00014 -0.00021 0.00008 -0.00016</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00066 -0.21373 0.43222 -1.70050 -0.04191 -0.00544 0.41156 0.16459 -0.10105 -0.10096 0.16458 0.41169 -0.00565 -0.04186 0.43279 -1.70134 -0.21374 4.15834 4.15858 0.31096 -0.17763 0.29546 0.29552 -0.17766 0.31103 -4.21612 0.83474 -0.64917 0.71042 -0.44359 0.55946 -0.34601 0.41409 -0.17843 1.46424 -0.33195 0.03122 0.15252 -0.23925 0.09028 -0.17461 -4.21668 0.83545 -0.64900 0.71044 -0.44364 0.55949 -0.34602 0.41411 -0.17881 1.46368 -0.33192 0.03122 0.15252 -0.23927 0.09028 -0.17462</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00024 -0.07626 0.15423 -0.60678 -0.01496 -0.00194 0.14686 0.05873 -0.03606 -0.03603 0.05872 0.14690 -0.00202 -0.01494 0.15443 -0.60708 -0.07627 1.48380 1.48389 0.11096 -0.06338 0.10543 0.10545 -0.06339 0.11098 -1.50441 0.29786 -0.23164 0.25350 -0.15829 0.19963 -0.12347 0.14776 -0.06367 0.52248 -0.11845 0.01114 0.05442 -0.08537 0.03222 -0.06231 -1.50462 0.29811 -0.23158 0.25350 -0.15830 0.19964 -0.12347 0.14776 -0.06380 0.52228 -0.11844 0.01114 0.05442 -0.08538 0.03221 -0.06231</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="57">0.00022 -0.07129 0.14417 -0.56723 -0.01398 -0.00181 0.13728 0.05490 -0.03371 -0.03368 0.05490 0.13732 -0.00188 -0.01396 0.14436 -0.56751 -0.07130 1.38707 1.38715 0.10373 -0.05925 0.09856 0.09858 -0.05926 0.10375 -1.40634 0.27844 -0.21654 0.23697 -0.14797 0.18662 -0.11542 0.13813 -0.05952 0.48842 -0.11073 0.01041 0.05088 -0.07981 0.03012 -0.05824 -1.40653 0.27868 -0.21648 0.23698 -0.14798 0.18663 -0.11542 0.13813 -0.05964 0.48823 -0.11072 0.01041 0.05088 -0.07981 0.03011 -0.05825</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:double" dictRef="g:spindipole.xx" size="57">-1.478361 0.023104 -0.017096 -0.029777 -0.012680 -0.008338 0.002180 -0.007658 -0.012900 -0.012900 -0.007658 0.002181 -0.008338 -0.012681 -0.017100 -0.029775 0.023108 -0.074348 -0.074332 -0.004091 -0.002554 -0.003844 -0.003844 -0.002554 -0.004092 0.061248 0.023529 0.016679 0.002843 0.008263 -0.003072 0.005447 -0.000506 0.015344 0.007648 0.017219 0.006990 0.003429 0.002636 0.001649 0.001558 0.061248 0.023536 0.016682 0.002842 0.008264 -0.003073 0.005447 -0.000506 0.015343 0.007637 0.017224 0.006991 0.003429 0.002636 0.001649 0.001558</array>
<array dataType="xsd:double" dictRef="g:spindipole.yy" size="57">1.427679 -0.018867 -0.015954 -0.027622 -0.004417 0.002638 0.001153 0.010465 0.026546 0.026551 0.010468 0.001156 0.002642 -0.004406 -0.015950 -0.027627 -0.018870 0.075654 0.075595 -0.000588 0.002605 0.006817 0.006818 0.002607 -0.000586 -0.001274 -0.022960 0.000016 -0.011154 0.001608 -0.007554 0.002034 -0.004642 -0.002635 -0.033709 0.000116 -0.003058 -0.001607 -0.001523 -0.000037 0.002834 -0.001264 -0.022966 0.000017 -0.011156 0.001609 -0.007556 0.002035 -0.004644 -0.002635 -0.033711 0.000121 -0.003058 -0.001607 -0.001524 -0.000037 0.002833</array>
<array dataType="xsd:double" dictRef="g:spindipole.zz" size="57">0.050682 -0.004237 0.033050 0.057399 0.017096 0.005701 -0.003333 -0.002807 -0.013646 -0.013651 -0.002810 -0.003337 0.005696 0.017088 0.033050 0.057402 -0.004237 -0.001306 -0.001262 0.004680 -0.000051 -0.002973 -0.002974 -0.000053 0.004677 -0.059974 -0.000569 -0.016695 0.008311 -0.009870 0.010626 -0.007481 0.005148 -0.012709 0.026061 -0.017335 -0.003932 -0.001821 -0.001112 -0.001612 -0.004392 -0.059984 -0.000570 -0.016699 0.008314 -0.009872 0.010628 -0.007482 0.005150 -0.012709 0.026074 -0.017345 -0.003933 -0.001822 -0.001112 -0.001612 -0.004391</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
<array dataType="xsd:double" dictRef="g:spindipole.xy" size="57">-0.000164 -0.001454 0.000140 0.000263 0.000366 0.000136 0.000155 0.000433 0.000876 -0.000867 -0.000431 -0.000155 -0.000135 -0.000372 -0.000143 -0.000264 0.001436 -0.008345 0.008407 0.000196 0.000217 0.000178 -0.000175 -0.000215 -0.000195 -0.000331 0.010701 0.003003 -0.001446 -0.001170 -0.001660 -0.002736 -0.005687 -0.008525 -0.028192 0.024040 0.002548 -0.000482 -0.001390 -0.001919 -0.005898 0.000345 -0.010705 -0.003005 0.001446 0.001168 0.001660 0.002736 0.005687 0.008522 0.028194 -0.024051 -0.002550 0.000482 0.001389 0.001918 0.005898</array>
<array dataType="xsd:double" dictRef="g:spindipole.xz" size="57">-0.027070 0.001630 -0.001251 -0.001136 -0.001279 -0.000317 0.000133 -0.000233 0.000719 0.000712 -0.000232 0.000134 -0.000316 -0.001274 -0.001254 -0.001149 0.001614 -0.005912 -0.005959 -0.000351 -0.000149 -0.000063 -0.000062 -0.000147 -0.000350 0.002796 0.001010 0.000781 -0.000128 0.000347 -0.000348 0.000165 -0.000334 0.000372 -0.001835 0.001727 0.000337 0.000096 0.000028 -0.000003 -0.000098 0.002738 0.000995 0.000761 -0.000120 0.000335 -0.000336 0.000160 -0.000322 0.000357 -0.001783 0.001689 0.000329 0.000093 0.000027 -0.000003 -0.000094</array>
<array dataType="xsd:double" dictRef="g:spindipole.yz" size="57">-0.000197 0.002715 -0.008998 0.009996 -0.021111 -0.009816 -0.006320 -0.006518 -0.005791 0.005779 0.006515 0.006319 0.009817 0.021118 0.009011 -0.009985 -0.002711 0.096009 -0.096022 -0.005078 -0.003961 -0.002173 0.002170 0.003961 0.005080 0.002149 -0.000630 0.000719 -0.000745 0.000411 -0.000736 0.000307 -0.000508 0.000181 -0.003012 0.001240 0.000091 -0.000002 -0.000046 0.000018 0.000148 -0.002090 0.000609 -0.000699 0.000724 -0.000401 0.000717 -0.000299 0.000496 -0.000177 0.002951 -0.001213 -0.000089 0.000002 0.000045 -0.000018 -0.000143</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">0.9998 1.0E-4 0.0177 -0.0177 1.0E-4 0.9998 -1.0E-4 1.0 -1.0E-4</matrix>
<vector3 dictRef="g:coupling.au">-1.4788 0.0512 1.4277</vector3>
<vector3 dictRef="g:coupling.mhz">44.689 -1.546 -43.143</vector3>
<vector3 dictRef="g:coupling.g">15.946 -0.552 -15.395</vector3>
<vector3 dictRef="g:coupling.ten">14.907 -0.516 -14.391</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">Cr</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">53</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0405 0.9828 -0.18 -0.0496 0.1819 0.9821 0.9979 -0.0308 0.0562</matrix>
<vector3 dictRef="g:coupling.au">-0.0194 -0.0038 0.0232</vector3>
<vector3 dictRef="g:coupling.mhz">1.406 0.276 -1.682</vector3>
<vector3 dictRef="g:coupling.g">0.502 0.099 -0.6</vector3>
<vector3 dictRef="g:coupling.ten">0.469 0.092 -0.561</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1797 0.9678 0.1765 0.9834 -0.1812 -0.008 -0.0242 -0.175 0.9843</matrix>
<vector3 dictRef="g:coupling.au">-0.0176 -0.0171 0.0347</vector3>
<vector3 dictRef="g:coupling.mhz">-2.358 -2.296 4.654</vector3>
<vector3 dictRef="g:coupling.g">-0.841 -0.819 1.661</vector3>
<vector3 dictRef="g:coupling.ten">-0.786 -0.766 1.552</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">0.9458 -0.321 0.0491 0.3245 0.9401 -0.1049 -0.0124 0.1152 0.9933</matrix>
<vector3 dictRef="g:coupling.au">-0.0299 -0.0286 0.0586</vector3>
<vector3 dictRef="g:coupling.mhz">2.165 2.073 -4.238</vector3>
<vector3 dictRef="g:coupling.g">0.773 0.74 -1.512</vector3>
<vector3 dictRef="g:coupling.ten">0.722 0.691 -1.414</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0762 0.8491 0.5227 0.9966 -0.0806 -0.0143 -0.03 -0.5221 0.8524</matrix>
<vector3 dictRef="g:coupling.au">-0.0174 -0.0127 0.0301</vector3>
<vector3 dictRef="g:coupling.mhz">-2.332 -1.703 4.035</vector3>
<vector3 dictRef="g:coupling.g">-0.832 -0.608 1.44</vector3>
<vector3 dictRef="g:coupling.ten">-0.778 -0.568 1.346</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">0.9991 0.0207 0.037 -0.0397 0.7595 0.6493 -0.0147 -0.6502 0.7596</matrix>
<vector3 dictRef="g:coupling.au">-0.0083 -0.0058 0.0141</vector3>
<vector3 dictRef="g:coupling.mhz">-1.12 -0.773 1.893</vector3>
<vector3 dictRef="g:coupling.g">-0.4 -0.276 0.676</vector3>
<vector3 dictRef="g:coupling.ten">-0.374 -0.258 0.632</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">-0.0199 0.5768 0.8166 0.9997 -3.0E-4 0.0246 0.0144 0.8169 -0.5766</matrix>
<vector3 dictRef="g:coupling.au">-0.0078 0.0022 0.0056</vector3>
<vector3 dictRef="g:coupling.mhz">-1.047 0.293 0.754</vector3>
<vector3 dictRef="g:coupling.g">-0.373 0.105 0.269</vector3>
<vector3 dictRef="g:coupling.ten">-0.349 0.098 0.251</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">0.9995 -0.0129 0.0305 -0.0234 0.379 0.9251 0.0235 0.9253 -0.3785</matrix>
<vector3 dictRef="g:coupling.au">-0.0077 -0.0055 0.0131</vector3>
<vector3 dictRef="g:coupling.mhz">-1.029 -0.734 1.764</vector3>
<vector3 dictRef="g:coupling.g">-0.367 -0.262 0.629</vector3>
<vector3 dictRef="g:coupling.ten">-0.343 -0.245 0.588</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">-0.3995 0.1354 0.9067 0.9165 0.0384 0.3981 0.019 0.99 -0.1394</matrix>
<vector3 dictRef="g:coupling.au">-0.0148 -0.0126 0.0274</vector3>
<vector3 dictRef="g:coupling.mhz">-1.99 -1.684 3.674</vector3>
<vector3 dictRef="g:coupling.g">-0.71 -0.601 1.311</vector3>
<vector3 dictRef="g:coupling.ten">-0.664 -0.562 1.225</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">-0.3971 -0.1351 0.9078 0.9176 -0.0381 0.3957 -0.0189 0.9901 0.1391</matrix>
<vector3 dictRef="g:coupling.au">-0.0148 -0.0126 0.0274</vector3>
<vector3 dictRef="g:coupling.mhz">-1.989 -1.685 3.674</vector3>
<vector3 dictRef="g:coupling.g">-0.71 -0.601 1.311</vector3>
<vector3 dictRef="g:coupling.ten">-0.663 -0.562 1.226</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">0.9994 0.0127 0.0308 -0.0237 -0.3788 0.9252 -0.0234 0.9254 0.3783</matrix>
<vector3 dictRef="g:coupling.au">-0.0077 -0.0055 0.0131</vector3>
<vector3 dictRef="g:coupling.mhz">-1.029 -0.734 1.764</vector3>
<vector3 dictRef="g:coupling.g">-0.367 -0.262 0.629</vector3>
<vector3 dictRef="g:coupling.ten">-0.343 -0.245 0.588</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">-0.02 -0.5766 0.8168 0.9997 3.0E-4 0.0246 -0.0144 0.817 0.5764</matrix>
<vector3 dictRef="g:coupling.au">-0.0078 0.0022 0.0056</vector3>
<vector3 dictRef="g:coupling.mhz">-1.047 0.293 0.754</vector3>
<vector3 dictRef="g:coupling.g">-0.374 0.105 0.269</vector3>
<vector3 dictRef="g:coupling.ten">-0.349 0.098 0.251</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">0.9991 -0.0208 0.037 0.0399 0.7593 -0.6495 -0.0146 0.6504 0.7595</matrix>
<vector3 dictRef="g:coupling.au">-0.0083 -0.0058 0.0141</vector3>
<vector3 dictRef="g:coupling.mhz">-1.12 -0.773 1.893</vector3>
<vector3 dictRef="g:coupling.g">-0.4 -0.276 0.676</vector3>
<vector3 dictRef="g:coupling.ten">-0.374 -0.258 0.632</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">-0.0745 0.8491 -0.523 0.9968 0.0792 -0.0135 -0.0299 0.5223 0.8522</matrix>
<vector3 dictRef="g:coupling.au">-0.0174 -0.0127 0.0301</vector3>
<vector3 dictRef="g:coupling.mhz">-2.332 -1.703 4.036</vector3>
<vector3 dictRef="g:coupling.g">-0.832 -0.608 1.44</vector3>
<vector3 dictRef="g:coupling.ten">-0.778 -0.568 1.346</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">-0.1778 0.9681 -0.1767 0.9838 0.1793 -0.0076 -0.0243 0.1752 0.9842</matrix>
<vector3 dictRef="g:coupling.au">-0.0176 -0.0171 0.0347</vector3>
<vector3 dictRef="g:coupling.mhz">-2.358 -2.297 4.654</vector3>
<vector3 dictRef="g:coupling.g">-0.841 -0.82 1.661</vector3>
<vector3 dictRef="g:coupling.ten">-0.786 -0.766 1.553</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">0.9451 0.3231 0.0494 -0.3266 0.9394 0.1046 -0.0126 -0.115 0.9933</matrix>
<vector3 dictRef="g:coupling.au">-0.0299 -0.0286 0.0586</vector3>
<vector3 dictRef="g:coupling.mhz">2.165 2.073 -4.238</vector3>
<vector3 dictRef="g:coupling.g">0.773 0.74 -1.512</vector3>
<vector3 dictRef="g:coupling.ten">0.722 0.691 -1.414</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.04 0.9829 0.1797 -0.0492 -0.1816 0.9821 0.998 0.0305 0.0556</matrix>
<vector3 dictRef="g:coupling.au">-0.0194 -0.0038 0.0232</vector3>
<vector3 dictRef="g:coupling.mhz">1.406 0.276 -1.682</vector3>
<vector3 dictRef="g:coupling.g">0.502 0.099 -0.6</vector3>
<vector3 dictRef="g:coupling.ten">0.469 0.092 -0.561</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9985 0.0249 0.0478 -0.0256 -0.5612 0.8273 -0.0474 0.8273 0.5598</matrix>
<vector3 dictRef="g:coupling.au">-0.0748 -0.0663 0.1411</vector3>
<vector3 dictRef="g:coupling.mhz">-2.886 -2.555 5.442</vector3>
<vector3 dictRef="g:coupling.g">-1.03 -0.912 1.942</vector3>
<vector3 dictRef="g:coupling.ten">-0.963 -0.852 1.815</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">0.9985 -0.025 0.0482 -0.0259 0.5614 0.8271 0.0478 0.8271 -0.56</matrix>
<vector3 dictRef="g:coupling.au">-0.0748 -0.0663 0.1411</vector3>
<vector3 dictRef="g:coupling.mhz">-2.886 -2.555 5.441</vector3>
<vector3 dictRef="g:coupling.g">-1.03 -0.912 1.942</vector3>
<vector3 dictRef="g:coupling.ten">-0.963 -0.852 1.815</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">19</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">0.9988 0.0121 0.0469 -0.0347 0.8546 0.518 -0.0339 -0.5191 0.8541</matrix>
<vector3 dictRef="g:coupling.au">-0.0041 -0.0037 0.0078</vector3>
<vector3 dictRef="g:coupling.mhz">-2.19 -1.961 4.151</vector3>
<vector3 dictRef="g:coupling.g">-0.782 -0.7 1.481</vector3>
<vector3 dictRef="g:coupling.ten">-0.731 -0.654 1.385</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">-0.0174 0.5844 0.8113 0.9993 -0.0164 0.0333 0.0328 0.8113 -0.5837</matrix>
<vector3 dictRef="g:coupling.au">-0.0029 -0.0026 0.0055</vector3>
<vector3 dictRef="g:coupling.mhz">-1.548 -1.367 2.915</vector3>
<vector3 dictRef="g:coupling.g">-0.552 -0.488 1.04</vector3>
<vector3 dictRef="g:coupling.ten">-0.516 -0.456 0.972</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">0.9981 -0.0041 0.0614 -0.0592 0.208 0.9763 0.0168 0.9781 -0.2074</matrix>
<vector3 dictRef="g:coupling.au">-0.0038 -0.0034 0.0073</vector3>
<vector3 dictRef="g:coupling.mhz">-2.053 -1.831 3.884</vector3>
<vector3 dictRef="g:coupling.g">-0.733 -0.653 1.386</vector3>
<vector3 dictRef="g:coupling.ten">-0.685 -0.611 1.296</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">0.9981 0.0039 0.0616 -0.0595 -0.2077 0.9764 -0.0166 0.9782 0.2071</matrix>
<vector3 dictRef="g:coupling.au">-0.0038 -0.0034 0.0073</vector3>
<vector3 dictRef="g:coupling.mhz">-2.053 -1.831 3.884</vector3>
<vector3 dictRef="g:coupling.g">-0.733 -0.653 1.386</vector3>
<vector3 dictRef="g:coupling.ten">-0.685 -0.611 1.296</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">-0.0176 -0.5842 0.8115 0.9993 0.0161 0.0332 -0.0325 0.8115 0.5835</matrix>
<vector3 dictRef="g:coupling.au">-0.0029 -0.0026 0.0055</vector3>
<vector3 dictRef="g:coupling.mhz">-1.548 -1.367 2.915</vector3>
<vector3 dictRef="g:coupling.g">-0.552 -0.488 1.04</vector3>
<vector3 dictRef="g:coupling.ten">-0.516 -0.456 0.972</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">0.9988 -0.0122 0.0468 0.0347 0.8545 -0.5183 -0.0337 0.5193 0.8539</matrix>
<vector3 dictRef="g:coupling.au">-0.0041 -0.0037 0.0078</vector3>
<vector3 dictRef="g:coupling.mhz">-2.191 -1.961 4.151</vector3>
<vector3 dictRef="g:coupling.g">-0.782 -0.7 1.481</vector3>
<vector3 dictRef="g:coupling.ten">-0.731 -0.654 1.385</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">-0.0231 -0.0366 0.9991 0.0037 0.9993 0.0367 0.9997 -0.0045 0.023</matrix>
<vector3 dictRef="g:coupling.au">-0.0601 -0.0012 0.0613</vector3>
<vector3 dictRef="g:coupling.mhz">-2.319 -0.046 2.365</vector3>
<vector3 dictRef="g:coupling.g">-0.827 -0.016 0.844</vector3>
<vector3 dictRef="g:coupling.ten">-0.773 -0.015 0.789</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">26</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">-0.2145 0.9762 0.0336 -0.0242 -0.0397 0.9989 0.9764 0.2134 0.0322</matrix>
<vector3 dictRef="g:coupling.au">-0.0253 -6.0E-4 0.0259</vector3>
<vector3 dictRef="g:coupling.mhz">-3.399 -0.076 3.476</vector3>
<vector3 dictRef="g:coupling.g">-1.213 -0.027 1.24</vector3>
<vector3 dictRef="g:coupling.ten">-1.134 -0.025 1.159</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.0198 -0.0393 0.999 -0.1738 0.9842 0.0353 0.9846 0.1729 0.0263</matrix>
<vector3 dictRef="g:coupling.au">-0.0167 -5.0E-4 0.0172</vector3>
<vector3 dictRef="g:coupling.mhz">-2.246 -0.066 2.312</vector3>
<vector3 dictRef="g:coupling.g">-0.802 -0.023 0.825</vector3>
<vector3 dictRef="g:coupling.ten">-0.749 -0.022 0.771</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.1017 0.9941 0.0383 0.9947 -0.1022 0.0097 -0.0135 -0.0372 0.9992</matrix>
<vector3 dictRef="g:coupling.au">-0.0113 0.003 0.0083</vector3>
<vector3 dictRef="g:coupling.mhz">-1.52 0.401 1.119</vector3>
<vector3 dictRef="g:coupling.g">-0.543 0.143 0.399</vector3>
<vector3 dictRef="g:coupling.ten">-0.507 0.134 0.373</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">29</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">-0.0215 -0.0379 0.999 0.1665 0.9852 0.041 0.9858 -0.1672 0.0149</matrix>
<vector3 dictRef="g:coupling.au">-0.0099 0.0014 0.0085</vector3>
<vector3 dictRef="g:coupling.mhz">-1.328 0.192 1.136</vector3>
<vector3 dictRef="g:coupling.g">-0.474 0.068 0.405</vector3>
<vector3 dictRef="g:coupling.ten">-0.443 0.064 0.379</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.3138 0.9485 0.043 0.9493 -0.3144 0.0075 -0.0207 -0.0385 0.999</matrix>
<vector3 dictRef="g:coupling.au">-0.0081 -0.0025 0.0107</vector3>
<vector3 dictRef="g:coupling.mhz">-1.092 -0.339 1.431</vector3>
<vector3 dictRef="g:coupling.g">-0.39 -0.121 0.51</vector3>
<vector3 dictRef="g:coupling.ten">-0.364 -0.113 0.477</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.0208 -0.0381 0.9991 0.4848 0.8736 0.0434 0.8744 -0.4852 -3.0E-4</matrix>
<vector3 dictRef="g:coupling.au">-0.0075 5.0E-4 0.007</vector3>
<vector3 dictRef="g:coupling.mhz">-1.006 0.071 0.935</vector3>
<vector3 dictRef="g:coupling.g">-0.359 0.025 0.334</vector3>
<vector3 dictRef="g:coupling.ten">-0.336 0.024 0.312</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">0.5731 0.8183 0.044 0.8193 -0.5732 -0.0106 -0.0165 -0.0421 0.999</matrix>
<vector3 dictRef="g:coupling.au">-0.0087 0.0035 0.0052</vector3>
<vector3 dictRef="g:coupling.mhz">-1.161 0.467 0.694</vector3>
<vector3 dictRef="g:coupling.g">-0.414 0.166 0.248</vector3>
<vector3 dictRef="g:coupling.ten">-0.387 0.156 0.232</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">-0.0251 -0.0392 0.9989 0.3695 0.9281 0.0457 0.9289 -0.3703 0.0088</matrix>
<vector3 dictRef="g:coupling.au">-0.0127 -0.006 0.0187</vector3>
<vector3 dictRef="g:coupling.mhz">-1.708 -0.808 2.516</vector3>
<vector3 dictRef="g:coupling.g">-0.609 -0.288 0.898</vector3>
<vector3 dictRef="g:coupling.ten">-0.57 -0.269 0.839</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">0.4516 0.8909 0.0473 0.8888 -0.4539 0.0635 -0.078 -0.0134 0.9969</matrix>
<vector3 dictRef="g:coupling.au">-0.0482 0.0219 0.0262</vector3>
<vector3 dictRef="g:coupling.mhz">-1.857 0.845 1.012</vector3>
<vector3 dictRef="g:coupling.g">-0.663 0.302 0.361</vector3>
<vector3 dictRef="g:coupling.ten">-0.62 0.282 0.338</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">35</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">-0.0163 -0.0483 0.9987 -0.5773 0.816 0.03 0.8164 0.5761 0.0412</matrix>
<vector3 dictRef="g:coupling.au">-0.0174 -0.0168 0.0343</vector3>
<vector3 dictRef="g:coupling.mhz">-9.296 -8.989 18.285</vector3>
<vector3 dictRef="g:coupling.g">-3.317 -3.207 6.525</vector3>
<vector3 dictRef="g:coupling.ten">-3.101 -2.998 6.099</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">36</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">-0.0209 -0.0426 0.9989 -0.2335 0.9717 0.0366 0.9721 0.2325 0.0302</matrix>
<vector3 dictRef="g:coupling.au">-0.0039 -0.0037 0.0076</vector3>
<vector3 dictRef="g:coupling.mhz">-2.104 -1.957 4.06</vector3>
<vector3 dictRef="g:coupling.g">-0.751 -0.698 1.449</vector3>
<vector3 dictRef="g:coupling.ten">-0.702 -0.653 1.354</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0217 -0.0371 0.9991 0.0937 0.9948 0.039 0.9954 -0.0944 0.0181</matrix>
<vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
<vector3 dictRef="g:coupling.mhz">-0.973 -0.882 1.855</vector3>
<vector3 dictRef="g:coupling.g">-0.347 -0.315 0.662</vector3>
<vector3 dictRef="g:coupling.ten">-0.325 -0.294 0.619</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.2897 0.9562 0.0429 -0.0216 -0.0383 0.999 0.9569 -0.2904 0.0096</matrix>
<vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.0031</vector3>
<vector3 dictRef="g:coupling.mhz">-1.039 -0.593 1.631</vector3>
<vector3 dictRef="g:coupling.g">-0.371 -0.212 0.582</vector3>
<vector3 dictRef="g:coupling.ten">-0.346 -0.198 0.544</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.0206 -0.0366 0.9991 0.5463 0.8365 0.0419 0.8373 -0.5467 -0.0028</matrix>
<vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
<vector3 dictRef="g:coupling.mhz">-0.86 -0.688 1.548</vector3>
<vector3 dictRef="g:coupling.g">-0.307 -0.245 0.552</vector3>
<vector3 dictRef="g:coupling.ten">-0.287 -0.229 0.516</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.0198 -0.0366 0.9991 0.744 0.6671 0.0392 -0.6679 0.7441 0.014</matrix>
<vector3 dictRef="g:coupling.au">-0.0044 -0.0037 0.0081</vector3>
<vector3 dictRef="g:coupling.mhz">-2.345 -1.993 4.338</vector3>
<vector3 dictRef="g:coupling.g">-0.837 -0.711 1.548</vector3>
<vector3 dictRef="g:coupling.ten">-0.782 -0.665 1.447</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">-0.0226 0.0356 0.9991 -0.004 0.9994 -0.0357 0.9997 0.0048 0.0225</matrix>
<vector3 dictRef="g:coupling.au">-0.0601 -0.0012 0.0613</vector3>
<vector3 dictRef="g:coupling.mhz">-2.319 -0.046 2.365</vector3>
<vector3 dictRef="g:coupling.g">-0.827 -0.016 0.844</vector3>
<vector3 dictRef="g:coupling.ten">-0.773 -0.015 0.789</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.2145 0.9762 -0.0326 -0.0241 0.0387 0.999 0.9764 -0.2135 0.0318</matrix>
<vector3 dictRef="g:coupling.au">-0.0253 -6.0E-4 0.0259</vector3>
<vector3 dictRef="g:coupling.mhz">-3.4 -0.077 3.477</vector3>
<vector3 dictRef="g:coupling.g">-1.213 -0.027 1.241</vector3>
<vector3 dictRef="g:coupling.ten">-1.134 -0.026 1.16</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.0193 0.0382 0.9991 0.1738 0.9842 -0.0343 0.9846 -0.1729 0.0257</matrix>
<vector3 dictRef="g:coupling.au">-0.0167 -5.0E-4 0.0172</vector3>
<vector3 dictRef="g:coupling.mhz">-2.246 -0.066 2.312</vector3>
<vector3 dictRef="g:coupling.g">-0.802 -0.023 0.825</vector3>
<vector3 dictRef="g:coupling.ten">-0.749 -0.022 0.771</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.1017 0.9941 -0.0373 0.9947 0.1021 0.0084 -0.0122 0.0362 0.9993</matrix>
<vector3 dictRef="g:coupling.au">-0.0113 0.003 0.0083</vector3>
<vector3 dictRef="g:coupling.mhz">-1.521 0.401 1.119</vector3>
<vector3 dictRef="g:coupling.g">-0.543 0.143 0.399</vector3>
<vector3 dictRef="g:coupling.ten">-0.507 0.134 0.373</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.0208 0.0369 0.9991 -0.1664 0.9852 -0.0399 0.9858 0.1671 0.0144</matrix>
<vector3 dictRef="g:coupling.au">-0.0099 0.0014 0.0085</vector3>
<vector3 dictRef="g:coupling.mhz">-1.328 0.192 1.136</vector3>
<vector3 dictRef="g:coupling.g">-0.474 0.068 0.405</vector3>
<vector3 dictRef="g:coupling.ten">-0.443 0.064 0.379</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">46</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">-0.3138 0.9486 -0.0418 0.9493 0.3143 0.0071 -0.0199 0.0375 0.9991</matrix>
<vector3 dictRef="g:coupling.au">-0.0081 -0.0025 0.0107</vector3>
<vector3 dictRef="g:coupling.mhz">-1.092 -0.339 1.431</vector3>
<vector3 dictRef="g:coupling.g">-0.39 -0.121 0.511</vector3>
<vector3 dictRef="g:coupling.ten">-0.364 -0.113 0.477</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">47</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">-0.0202 0.0371 0.9991 -0.4847 0.8736 -0.0422 0.8744 0.4852 -4.0E-4</matrix>
<vector3 dictRef="g:coupling.au">-0.0075 5.0E-4 0.007</vector3>
<vector3 dictRef="g:coupling.mhz">-1.006 0.071 0.935</vector3>
<vector3 dictRef="g:coupling.g">-0.359 0.025 0.334</vector3>
<vector3 dictRef="g:coupling.ten">-0.336 0.024 0.312</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.5731 0.8184 -0.0428 0.8194 0.5731 -0.0121 -0.0146 0.042 0.999</matrix>
<vector3 dictRef="g:coupling.au">-0.0087 0.0035 0.0052</vector3>
<vector3 dictRef="g:coupling.mhz">-1.161 0.466 0.695</vector3>
<vector3 dictRef="g:coupling.g">-0.414 0.166 0.248</vector3>
<vector3 dictRef="g:coupling.ten">-0.387 0.156 0.232</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">-0.0243 0.038 0.999 -0.3695 0.9282 -0.0443 0.9289 0.3702 0.0085</matrix>
<vector3 dictRef="g:coupling.au">-0.0127 -0.006 0.0187</vector3>
<vector3 dictRef="g:coupling.mhz">-1.707 -0.808 2.515</vector3>
<vector3 dictRef="g:coupling.g">-0.609 -0.288 0.897</vector3>
<vector3 dictRef="g:coupling.ten">-0.57 -0.269 0.839</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">-0.4517 0.891 -0.0463 0.8891 0.4538 0.0591 -0.0736 0.0145 0.9972</matrix>
<vector3 dictRef="g:coupling.au">-0.0482 0.0219 0.0262</vector3>
<vector3 dictRef="g:coupling.mhz">-1.857 0.845 1.012</vector3>
<vector3 dictRef="g:coupling.g">-0.663 0.302 0.361</vector3>
<vector3 dictRef="g:coupling.ten">-0.62 0.282 0.338</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">51</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">-0.0161 0.047 0.9988 0.5773 0.816 -0.0291 0.8163 -0.5762 0.0402</matrix>
<vector3 dictRef="g:coupling.au">-0.0174 -0.0169 0.0343</vector3>
<vector3 dictRef="g:coupling.mhz">-9.299 -8.992 18.291</vector3>
<vector3 dictRef="g:coupling.g">-3.318 -3.209 6.527</vector3>
<vector3 dictRef="g:coupling.ten">-3.102 -2.999 6.101</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">52</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">-0.0203 0.0415 0.9989 0.2336 0.9717 -0.0356 0.9721 -0.2326 0.0295</matrix>
<vector3 dictRef="g:coupling.au">-0.0039 -0.0037 0.0076</vector3>
<vector3 dictRef="g:coupling.mhz">-2.104 -1.957 4.061</vector3>
<vector3 dictRef="g:coupling.g">-0.751 -0.698 1.449</vector3>
<vector3 dictRef="g:coupling.ten">-0.702 -0.653 1.355</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.0211 0.0365 0.9991 -0.0936 0.9949 -0.0383 0.9954 0.0943 0.0176</matrix>
<vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
<vector3 dictRef="g:coupling.mhz">-0.973 -0.882 1.855</vector3>
<vector3 dictRef="g:coupling.g">-0.347 -0.315 0.662</vector3>
<vector3 dictRef="g:coupling.ten">-0.325 -0.294 0.619</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">-0.2896 0.9562 -0.0418 -0.021 0.0373 0.9991 0.9569 0.2902 0.0093</matrix>
<vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.0031</vector3>
<vector3 dictRef="g:coupling.mhz">-1.039 -0.593 1.631</vector3>
<vector3 dictRef="g:coupling.g">-0.371 -0.212 0.582</vector3>
<vector3 dictRef="g:coupling.ten">-0.346 -0.198 0.544</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">-0.0199 0.0355 0.9992 -0.5463 0.8366 -0.0407 0.8374 0.5466 -0.0027</matrix>
<vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
<vector3 dictRef="g:coupling.mhz">-0.86 -0.688 1.548</vector3>
<vector3 dictRef="g:coupling.g">-0.307 -0.245 0.552</vector3>
<vector3 dictRef="g:coupling.ten">-0.287 -0.229 0.516</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>
<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">PT113560.800S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2019-04-20T16:16:09.000+01:00</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">5-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">1.10146164e-03 5.62659830e+00 2.28920266e-03</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">6.04641251e+02 2.35001373e-02 7.07180511e+02 -5.72379000e+00 1.20983301e-01 5.08337790e+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">0.0007 0.0009 0.0012 2.4432 3.9481 12.5506 17.3032 19.6220 20.0328</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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</property>
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</module>
</module>
</module>
</module>
