<?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 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-IRENE4013</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">VONWOLFN</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Free base porphyrin</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">23-Apr-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">7-Dec-2021</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">78</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">78</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">245</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">245</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">966</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">228</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C44H22Br4F4N4)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM06L</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP/W06</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">M06L/DEF2SVP/W06</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">EMPIRICALDISPERSION(gd3)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(SMD,solvent=n,n-DiMethylFormamide)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">FREQ=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">INT(ultrafine)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCF(tight)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
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<bondArray/>
<formula concise="C44H22Br4F4N4"/>
<property dictRef="cml:molmass">
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<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/44C.4Br.4F.4N.22H">
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<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="3">/ccc/products/gaussian-16-C.02/system/skylake/g16/l1.exe "/ccc/scratch/cont003/gen12061/vonwolfn/4368227/Gau-175352.inp" -scrdir="/ccc/scratch/cont003/gen12061/vonwolfn/4368227/"</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nproc=24</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=36Gb</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=2.chk</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) scrf=(SMD,solvent=n,n-DiM</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=6,38=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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=148,74=-53,75=-5,82=40,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5,53=148/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=6/3(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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=148,74=-53,75=-5,82=40,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5,53=148/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=6/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Free base porphyrin</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="78">12 14 12 12 12 12 14 12 12 12 12 14 12 12 12 12 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 79 79 79 79 19 19 19 19</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="78">12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 18.9984032 18.9984032 18.9984032 18.9984032</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="78">0 2 0 0 0 0 2 0 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 3 3 3 3 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="78">-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 -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 /ccc/products/gaussian-16-C.02/system/skylake/g16/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="86">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 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="86">1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 22 23 24 35 35 36 36 37 37 38 38 39 39 40 44 44 45 45 46 46 47 47 48 48 49 53 53 54 54 55 55 56 56 57 57 58 62 62 63 63 64 64 65 65 66 66 67</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="86">2 20 21 3 25 19 24 5 8 26 6 27 7 23 8 21 10 13 28 11 29 12 24 13 22 15 18 30 16 31 17 22 18 32 23 20 33 34 53 35 62 44 36 37 38 41 39 74 40 42 40 43 78 45 46 47 50 48 71 49 51 49 52 77 54 55 56 72 57 59 58 60 58 61 76 63 64 65 73 66 68 67 69 67 70 75</array>
<array dataType="xsd:double" dictRef="cc:distance" size="86">1.377 1.4414 1.4097 1.3771 1.0216 1.4417 1.4097 1.367 1.466 1.0931 1.466 1.093 1.3674 1.4177 1.3675 1.4176 1.367 1.466 1.0931 1.466 1.093 1.3674 1.4177 1.3675 1.4176 1.3804 1.4417 1.0919 1.4414 1.0919 1.377 1.4097 1.3771 1.0216 1.4097 1.3804 1.0919 1.0919 1.4996 1.4996 1.4997 1.4997 1.4117 1.4131 1.402 1.0966 1.4049 1.9213 1.3997 1.0958 1.4 1.095 1.3494 1.4117 1.4131 1.402 1.0966 1.4049 1.9212 1.3997 1.0958 1.3999 1.095 1.3494 1.4131 1.4117 1.4049 1.9213 1.402 1.0966 1.4 1.095 1.3997 1.0958 1.3494 1.4131 1.4117 1.4049 1.9212 1.402 1.0966 1.3999 1.095 1.3997 1.0958 1.3494</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="140">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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="140">2 2 20 1 1 3 2 2 19 5 5 8 4 4 6 5 5 7 6 4 4 7 10 10 13 9 9 11 10 10 12 11 9 9 12 15 15 18 14 14 16 15 15 17 16 16 18 14 14 17 3 3 20 1 1 19 1 1 8 13 13 16 6 6 18 3 3 11 22 22 36 35 35 38 35 35 39 36 36 40 37 37 40 38 38 39 24 24 45 44 44 47 44 44 48 45 45 49 46 46 49 47 47 48 21 21 54 53 53 56 53 53 57 54 54 58 55 55 58 56 56 57 23 23 63 62 62 65 62 62 66 63 63 67 64 64 67 65 65 66</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="140">20 21 21 3 25 25 19 24 24 8 26 26 6 27 27 7 23 23 8 7 21 21 13 28 28 11 29 29 12 24 24 13 12 22 22 18 30 30 16 31 31 17 22 22 18 32 32 17 23 23 20 33 33 19 34 34 8 53 53 16 35 35 18 62 62 11 44 44 36 37 37 38 41 41 39 74 74 40 42 42 40 43 43 39 78 78 45 46 46 47 50 50 48 71 71 49 51 51 49 52 52 48 77 77 54 55 55 56 72 72 57 59 59 58 60 60 58 61 61 57 76 76 63 64 64 65 73 73 66 68 68 67 69 69 67 70 70 66 75 75</array>
<array dataType="xsd:double" dictRef="cc:angle" size="140">106.9399 126.1807 126.8767 110.4966 124.6664 124.8369 106.9159 126.2548 126.8266 106.0538 128.2916 125.6545 106.0618 128.2903 125.6479 111.1591 122.9401 125.8997 105.5678 111.1575 122.9524 125.8876 106.0538 128.2916 125.6545 106.0617 128.2902 125.648 111.1591 122.94 125.8996 105.5677 111.1575 122.9524 125.8876 107.8309 127.7874 124.3817 107.8167 127.7989 124.3844 106.9399 126.8767 126.1807 110.4966 124.6664 124.8369 106.9159 126.8266 126.2548 107.8309 124.3817 127.7874 107.8167 124.3844 127.7989 125.8898 116.2398 117.8702 125.8898 117.8702 116.2398 125.9338 117.8735 116.1927 125.9338 116.1927 117.8735 119.7332 122.6702 117.5965 121.9306 118.4865 119.5829 121.94 120.2188 117.8411 118.2136 121.7417 120.0446 118.0292 122.1717 119.7991 122.29 119.2727 118.4373 119.7162 122.6952 117.5886 121.9364 118.4859 119.5777 121.9422 120.23 117.8278 118.2132 121.7392 120.0476 118.0326 122.1646 119.8027 122.2869 119.2753 118.4379 122.6702 119.7332 117.5965 121.94 120.2188 117.8411 121.9305 118.4865 119.583 118.0292 122.1717 119.7991 118.2137 121.7417 120.0446 122.29 118.4373 119.2727 122.6951 119.7162 117.5886 121.9422 120.23 117.8278 121.9364 118.4859 119.5777 118.0326 122.1646 119.8027 118.2132 121.7392 120.0476 122.2869 118.4379 119.2753</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="216">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 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="216">20 20 21 21 2 2 21 21 2 2 20 20 1 1 25 25 2 2 24 24 2 2 19 19 8 8 26 26 5 5 26 26 4 4 27 27 5 23 5 5 7 7 6 6 4 4 7 7 13 13 28 28 10 10 28 28 9 9 29 29 10 24 10 10 12 12 11 11 9 9 12 12 18 18 30 30 15 15 30 30 14 14 31 31 15 15 22 22 15 15 17 17 16 16 32 32 14 14 17 17 3 3 33 33 1 1 8 8 13 13 16 16 6 6 18 18 3 3 11 11 22 22 37 37 22 22 36 36 35 35 41 41 35 35 74 74 36 36 42 42 37 37 43 43 24 24 46 46 24 24 45 45 44 44 50 50 44 44 71 71 45 45 51 51 46 46 52 52 21 21 55 55 21 21 54 54 53 53 72 72 53 53 59 59 54 54 60 60 55 55 61 61 23 23 64 64 23 23 63 63 62 62 73 73 62 62 68 68 63 63 69 69 64 64 70 70</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="216">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 57 57 57 57 62 62 62 62 62 62 62 62 63 63 63 63 64 64 64 64 65 65 65 65 66 66 66 66</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="216">2 2 2 2 20 20 20 20 21 21 21 21 3 3 3 3 19 19 19 19 24 24 24 24 5 5 5 5 8 8 8 8 6 6 6 6 7 7 23 23 23 23 8 8 21 21 21 21 10 10 10 10 13 13 13 13 11 11 11 11 12 12 24 24 24 24 13 13 22 22 22 22 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 22 22 22 22 18 18 18 18 23 23 23 23 20 20 20 20 53 53 53 53 35 35 35 35 62 62 62 62 44 44 44 44 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 40 40 40 40 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 57 57 57 57 58 58 58 58 58 58 58 58 63 63 63 63 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 67 67 67 67</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="216">3 25 3 25 19 34 19 34 8 53 8 53 19 24 19 24 20 33 20 33 11 44 11 44 6 27 6 27 7 21 7 21 7 23 7 23 8 8 18 62 18 62 4 21 1 53 1 53 11 29 11 29 12 22 12 22 12 24 12 24 13 13 3 44 3 44 9 22 16 35 16 35 16 31 16 31 17 23 17 23 17 22 17 22 18 32 18 32 13 35 13 35 14 23 14 23 6 62 6 62 1 34 1 34 54 55 54 55 36 37 36 37 63 64 63 64 45 46 45 46 38 41 38 41 39 74 39 74 40 42 40 42 40 43 40 43 39 78 39 78 38 78 38 78 47 50 47 50 48 71 48 71 49 51 49 51 49 52 49 52 48 77 48 77 47 77 47 77 56 72 56 72 57 59 57 59 58 60 58 60 58 61 58 61 57 76 57 76 56 76 56 76 65 73 65 73 66 68 66 68 67 69 67 69 67 70 67 70 66 75 66 75 65 75 65 75</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="216">-0.0495 179.9142 179.3888 -0.6475 0.1072 -179.9423 -179.3261 0.6244 -0.1267 -179.9683 179.2016 -0.64 -0.0244 179.4016 -179.988 -0.5621 0.0922 -179.9742 -179.3295 0.6041 -0.2457 179.7938 179.0682 -0.8923 0.1331 -179.9086 -179.9999 -0.0416 -0.1158 179.332 -179.9873 -0.5396 -0.1177 179.5041 179.9227 -0.4556 0.0445 -179.5636 -179.4184 0.5416 0.1461 -179.8939 0.0416 -179.3864 -179.004 0.8353 0.3603 -179.8004 0.1331 -179.9086 -179.9999 -0.0416 -0.1158 179.332 -179.9873 -0.5396 -0.1177 179.5041 179.9227 -0.4556 0.0445 -179.5636 -179.4184 0.5415 0.1462 -179.8939 0.0416 -179.3864 -179.004 0.8353 0.3603 -179.8004 -0.1218 179.93 179.9475 -0.0007 0.0922 -179.3295 -179.9742 0.6042 0.1072 -179.3261 -179.9423 0.6244 -0.0495 179.9142 179.3888 -0.6475 179.2016 -0.64 -0.1267 -179.9683 -0.0244 179.4015 -179.988 -0.5621 179.0682 -0.8924 -0.2456 179.7938 -0.1218 179.93 179.9475 -0.0007 89.4223 -90.6723 -90.4325 89.4729 89.4729 -90.4325 -90.6723 89.4223 -88.2294 91.777 91.7345 -88.2591 -88.2591 91.7344 91.7771 -88.2294 -179.8377 0.1027 0.0725 -179.9872 179.8172 -0.0788 -0.0901 -179.9861 -0.0115 179.9901 -179.9512 0.0504 0.0458 -179.9331 179.9441 -0.0347 -0.0363 179.9807 179.9622 -0.0208 0.0195 -179.9973 179.9989 -0.018 -179.8812 0.0056 0.125 -179.9883 179.9062 -0.1535 -0.1001 179.8402 -0.0662 179.8958 -179.9517 0.0103 0.0178 179.961 -179.9239 0.0194 -0.0221 -179.9991 -179.9848 0.0382 0.0456 -179.9772 -179.899 0.0782 179.8172 -0.0788 -0.0901 -179.9861 -179.8377 0.1027 0.0725 -179.9872 0.0458 -179.9331 179.9441 -0.0347 -0.0115 179.9901 -179.9512 0.0504 0.0195 -179.9973 179.9989 -0.018 -0.0363 179.9807 179.9622 -0.0208 179.9062 -0.1534 -0.1001 179.8402 -179.8812 0.0056 0.125 -179.9882 0.0178 179.961 -179.9239 0.0193 -0.0662 179.8958 -179.9518 0.0102 0.0456 -179.9772 -179.899 0.0782 -0.0221 -179.9991 -179.9848 0.0382</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<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>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">1030</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">966</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1774</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1030</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">10502.7963317110</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">78</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">T</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 17 out of a maximum of 452</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="228">0.00033 0.00163 0.00766 0.00770 0.00771 0.01364 0.01554 0.01558 0.01561 0.01561 0.01563 0.01565 0.01570 0.01603 0.01620 0.01625 0.01648 0.01697 0.01716 0.01728 0.01754 0.01784 0.01787 0.01798 0.01823 0.01856 0.01865 0.01886 0.01904 0.01909 0.01926 0.01940 0.01941 0.01942 0.01945 0.01951 0.01966 0.01966 0.01970 0.01970 0.01972 0.01985 0.01995 0.01999 0.02000 0.02000 0.02006 0.02027 0.02027 0.02032 0.02039 0.02053 0.02054 0.02054 0.02054 0.02075 0.02075 0.02076 0.02076 0.02077 0.02078 0.02081 0.02081 0.02082 0.02083 0.02090 0.02091 0.02091 0.02094 0.02114 0.02134 0.02851 0.03102 0.03954 0.04381 0.15451 0.15966 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16021 0.16042 0.16152 0.17249 0.17253 0.17278 0.18279 0.22321 0.22374 0.22374 0.22394 0.22766 0.22798 0.22817 0.22824 0.23050 0.23504 0.23504 0.23517 0.23541 0.23734 0.24296 0.24610 0.24610 0.24610 0.24682 0.24744 0.24838 0.24945 0.24973 0.24986 0.24990 0.24993 0.24996 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25005 0.25035 0.25128 0.25483 0.25690 0.25874 0.31957 0.32406 0.32416 0.32417 0.32875 0.33805 0.33840 0.34062 0.34062 0.34062 0.34090 0.34149 0.34150 0.34152 0.34181 0.34243 0.34243 0.34257 0.34460 0.34465 0.34466 0.34519 0.34574 0.34590 0.34592 0.34602 0.34854 0.35956 0.36463 0.36463 0.36553 0.38508 0.39019 0.40800 0.40807 0.40814 0.40817 0.40872 0.40872 0.40973 0.42121 0.42176 0.42333 0.42822 0.42918 0.43537 0.43896 0.43973 0.43975 0.43982 0.43990 0.44018 0.44029 0.44079 0.44197 0.44575 0.44838 0.44839 0.44839 0.45003 0.45062 0.45062 0.45063 0.45566 0.45569 0.45570 0.45575 0.45620 0.46534 0.46916 0.48156 0.48373 0.48663 0.49082 0.49716 0.49787 0.49819 0.51373 0.53602 0.55147 0.55148 0.55149 0.59469</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-2.17521236e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="442">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 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 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 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.002585 0.000457</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-2.943363e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="86">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 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86</array>
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</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0094551184</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</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">n,n-DiMethylFormamide</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">37.219000</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">2.046330</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">C44H22Br4F4N4</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.13548" y3="-2.904417" z3="0.022033">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a2" x3="0.003963" y3="-2.119975" z3="0.003003">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-1.12705" y3="-2.905419" z3="-0.015267">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="4.285645" y3="-0.678791" z3="0.01048">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="4.283392" y3="0.687971" z3="-0.013449">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="2.873979" y3="1.091301" z3="-0.01404">
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</property>
</atom>
<atom elementType="N" id="a7" x3="2.048661" y3="0.001274" z3="0.006224">
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-4.285645" y3="0.678791" z3="0.010481">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-2.873979" y3="-1.0913" z3="-0.014039">
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</property>
</atom>
<atom elementType="N" id="a12" x3="-2.048661" y3="-0.001274" z3="0.006225">
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</property>
</atom>
<atom elementType="C" id="a13" x3="-2.877478" y3="1.086403" z3="0.020814">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
<atom elementType="C" id="a16" x3="-1.13548" y3="2.904417" z3="0.022034">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
<atom elementType="C" id="a18" x3="1.12705" y3="2.905419" z3="-0.015266">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</property>
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</atom>
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</property>
</atom>
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</property>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
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</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0286933 0.0281217 0.0168600</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C44H22Br4F4N4</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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<bondArray/>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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<bondArray/>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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<formula concise="C44H22Br4F4N4"/>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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</atomArray>
<bondArray/>
<formula concise="C44H22Br4F4N4"/>
<property dictRef="cml:molmass">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/44C.4Br.4F.4N.22H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C44H22Br4F4N4</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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</atomArray>
<bondArray/>
<formula concise="C44H22Br4F4N4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">980.1072127999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/44C.4Br.4F.4N.22H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C44H22Br4F4N4</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
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</atomArray>
<bondArray/>
<formula concise="C44H22Br4F4N4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">980.1072127999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/44C.4Br.4F.4N.22H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;22;23;24;35;36;37;38;39;40;44;45;46;47;48;49;53;54;55;56;57;58;62;63;64;65;66;67;71;72;73;74;75;76;77;78;2;7;12;17;25;26;27;28;29;30;31;32;33;34;41;42;43;50;51;52;59;60;61;68;69;70/rA:78nC0N0C0C0C0C0N0C0C0C0C0N0C0C0C0C0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0Br0Br0Br0Br0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1544,-2.8658,.0492;.0225,-2.0946,-.0028;-1.0929,-2.8899,-.0506;4.2613,-.6332,.0269;4.2466,.7236,-.0421;2.8466,1.1099,-.0518;2.0314,.0216,-.0026;2.8698,-1.0492,.0436;-4.2613,.6332,.0269;-4.2466,-.7236,-.0421;-2.8466,-1.1099,-.0518;-2.0314,-.0216,-.0026;-2.8698,1.0492,.0436;.6396,4.2458,-.0292;-.7301,4.2312,.0361;-1.1544,2.8658,.0492;-.0225,2.0946,-.0028;1.0929,2.8899,-.0506;-.6396,-4.2458,-.0292;.7301,-4.2312,.0361;2.4763,-2.4018,.0821;-2.4763,2.4018,.0821;2.4244,2.4541,-.0863;-2.4244,-2.4541,-.0863;.0122,-1.0753,-.0052;5.1277,-1.2932,.0572;5.0988,1.4016,-.0778;-5.1277,1.2932,.0572;-5.0988,-1.4016,-.0778;1.2913,5.117,-.0552;-1.4002,5.0881,.0681;-.0122,1.0753,-.0052;-1.2913,-5.117,-.0552;1.4002,-5.0881,.0681;-3.542,3.44,.1739;-3.9408,3.9174,1.4306;-4.1828,3.977,-.9536;-4.933,4.8818,1.5734;-5.1808,4.9447,-.8436;-5.5372,5.3785,.4263;-3.4535,3.5133,2.3214;-5.2396,5.2477,2.5541;-5.6783,5.3617,-1.7195;-3.4676,-3.5151,-.1739;-3.8382,-4.0244,-1.4267;-4.1137,-4.0439,.9545;-4.809,-5.011,-1.5651;-5.0906,-5.0333,.8488;-5.42,-5.4979,-.4175;-3.346,-3.6275,-2.3181;-5.0939,-5.4014,-2.543;-5.5919,-5.4443,1.7254;3.542,-3.44,.1739;4.1828,-3.977,-.9536;3.9408,-3.9174,1.4306;5.1808,-4.9447,-.8436;4.933,-4.8818,1.5734;5.5372,-5.3785,.4263;3.4535,-3.5133,2.3214;5.6783,-5.3617,-1.7195;5.2396,-5.2477,2.5541;3.4676,3.5151,-.1739;4.1137,4.0439,.9545;3.8382,4.0244,-1.4267;5.0906,5.0333,.8488;4.809,5.011,-1.5651;5.42,5.4979,-.4175;3.346,3.6275,-2.3181;5.5919,5.4443,1.7254;5.0939,5.4014,-2.543;-3.6637,-3.4192,2.6915;3.6979,-3.3917,-2.6949;3.6637,3.4192,2.6915;-3.6979,3.3917,-2.6949;6.3569,6.4478,-.5261;6.4946,-6.3072,.5393;-6.3569,-6.4478,-.5261;-6.4946,6.3072,.5393;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0289302 0.0277345 0.0166578</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C44H22Br4F4N4</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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</atomArray>
<bondArray/>
<formula concise="C44H22Br4F4N4"/>
<property dictRef="cml:molmass">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/44C.4Br.4F.4N.22H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a48" x3="-5.094098" y3="-5.030015" z3="0.848598">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a49" x3="-5.424821" y3="-5.493054" z3="-0.417831">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-3.350982" y3="-3.622293" z3="-2.318299">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="-5.10039" y3="-5.394691" z3="-2.543541">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-5.59499" y3="-5.441471" z3="1.725156">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a53" x3="3.538945" y3="-3.443171" z3="0.17392">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a54" x3="4.179859" y3="-3.97988" z3="-0.953645">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a55" x3="3.936582" y3="-3.92191" z3="1.430412">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a56" x3="5.176982" y3="-4.948518" z3="-0.843871">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a57" x3="4.92791" y3="-4.887285" z3="1.572961">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a58" x3="5.532291" y3="-5.383603" z3="0.42581">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a59" x3="3.449159" y3="-3.518104" z3="2.321304">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a60" x3="5.674543" y3="-5.365318" z3="-1.71981">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a61" x3="5.233686" y3="-5.254254" z3="2.553611">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a62" x3="3.470711" y3="3.511992" z3="-0.17389">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a63" x3="4.116323" y3="4.041461" z3="0.954529">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a64" x3="3.842737" y3="4.01971" z3="-1.426914">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a65" x3="5.094098" y3="5.030015" z3="0.848598">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a66" x3="4.814399" y3="5.005438" z3="-1.565513">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a67" x3="5.424821" y3="5.493054" z3="-0.417831">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a68" x3="3.350982" y3="3.622293" z3="-2.318299">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a69" x3="5.59499" y3="5.441471" z3="1.725156">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a70" x3="5.10039" y3="5.394691" z3="-2.543541">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Br" id="a71" x3="-3.664573" y3="-3.418645" z3="2.691782">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Br" id="a72" x3="3.696306" y3="-3.392962" z3="-2.694823">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Br" id="a73" x3="3.664573" y3="3.418645" z3="2.691782">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Br" id="a74" x3="-3.696306" y3="3.392962" z3="-2.694823">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="F" id="a75" x3="6.362506" y3="6.442177" z3="-0.526681">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="F" id="a76" x3="6.488882" y3="-6.31321" z3="0.538628">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="F" id="a77" x3="-6.362506" y3="-6.442177" z3="-0.526681">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="F" id="a78" x3="-6.488883" y3="6.31321" z3="0.538628">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C44H22Br4F4N4"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">980.1072127999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/44C.4Br.4F.4N.22H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;22;23;24;35;36;37;38;39;40;44;45;46;47;48;49;53;54;55;56;57;58;62;63;64;65;66;67;71;72;73;74;75;76;77;78;2;7;12;17;25;26;27;28;29;30;31;32;33;34;41;42;43;50;51;52;59;60;61;68;69;70/rA:78nC0N0C0C0C0C0N0C0C0C0C0N0C0C0C0C0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0Br0Br0Br0Br0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1518,-2.8669,.0493;.0207,-2.0946,-.0026;-1.0954,-2.8889,-.0505;4.2607,-.6369,.0276;4.2473,.7198,-.0414;2.8476,1.1074,-.0514;2.0314,.0197,-.0024;2.8689,-1.0518,.044;-4.2607,.6369,.0276;-4.2473,-.7198,-.0414;-2.8476,-1.1074,-.0514;-2.0314,-.0197,-.0024;-2.8689,1.0518,.044;.6434,4.2453,-.0295;-.7263,4.2318,.0357;-1.1518,2.8669,.0493;-.0207,2.0946,-.0026;1.0954,2.8889,-.0505;-.6434,-4.2453,-.0295;.7263,-4.2318,.0357;2.4742,-2.4041,.0823;-2.4742,2.4041,.0823;2.4266,2.4519,-.086;-2.4266,-2.4519,-.086;.0112,-1.0753,-.0047;5.1265,-1.2977,.0581;5.1,1.3971,-.0769;-5.1265,1.2977,.0581;-5.1,-1.3971,-.0769;1.2959,5.1158,-.0558;-1.3957,5.0893,.0675;-.0112,1.0753,-.0047;-1.2959,-5.1158,-.0558;1.3957,-5.0893,.0675;-3.5389,3.4432,.1739;-3.9366,3.9219,1.4304;-4.1799,3.9799,-.9536;-4.9279,4.8873,1.573;-5.177,4.9485,-.8439;-5.5323,5.3836,.4258;-3.4492,3.5181,2.3213;-5.2337,5.2543,2.5536;-5.6745,5.3653,-1.7198;-3.4707,-3.512,-.1739;-3.8427,-4.0197,-1.4269;-4.1163,-4.0415,.9545;-4.8144,-5.0054,-1.5655;-5.0941,-5.03,.8486;-5.4248,-5.4931,-.4178;-3.351,-3.6223,-2.3183;-5.1004,-5.3947,-2.5435;-5.595,-5.4415,1.7252;3.5389,-3.4432,.1739;4.1799,-3.9799,-.9536;3.9366,-3.9219,1.4304;5.177,-4.9485,-.8439;4.9279,-4.8873,1.573;5.5323,-5.3836,.4258;3.4492,-3.5181,2.3213;5.6745,-5.3653,-1.7198;5.2337,-5.2543,2.5536;3.4707,3.512,-.1739;4.1163,4.0415,.9545;3.8427,4.0197,-1.4269;5.0941,5.03,.8486;4.8144,5.0054,-1.5655;5.4248,5.4931,-.4178;3.351,3.6223,-2.3183;5.595,5.4415,1.7252;5.1004,5.3947,-2.5435;-3.6646,-3.4186,2.6918;3.6963,-3.393,-2.6948;3.6646,3.4186,2.6918;-3.6963,3.393,-2.6948;6.3625,6.4422,-.5267;6.4889,-6.3132,.5386;-6.3625,-6.4422,-.5267;-6.4889,6.3132,.5386;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0289282 0.0277359 0.0166579</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   968   968   968   968   968 MxSgAt=    78 MxSgA2=    78.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   962   956   956   956   962 MxSgAt=    78 MxSgA2=    78.</scalar>
</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="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-1.81427311e-07 7.65004689e-07 -6.42344148e-03</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="78">6 7 6 6 6 6 7 6 6 6 6 7 6 6 6 6 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 35 35 35 35 9 9 9 9</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000009893 0.001951113 -0.000706002</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001024 0.001827702 -0.004498281</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020846 -0.000921437 -0.001888246</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000146399 0.004759406 0.007050248</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198148 0.008334007 -0.001875140</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035549 -0.000987144 -0.004045408</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000042925 -0.004980047 -0.001996429</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000071915 -0.003499264 0.002265312</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000146391 -0.004759471 -0.007050130</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198155 -0.008334033 0.001875515</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035433 0.000987219 0.004044017</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000042927 0.004979970 0.001996633</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000071899 0.003499230 -0.002265083</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000202572 0.006956834 -0.005049852</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000190622 -0.001607166 -0.008469990</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000009898 -0.001951143 0.000706044</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001019 -0.001827735 0.004498277</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020956 0.000921529 0.001888372</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000202578 -0.006956855 0.005049809</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000190617 0.001607209 0.008469981</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001035498 0.000375436 0.000097896</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001035494 -0.000375403 -0.000097935</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001027610 0.000322075 0.000178378</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001027941 -0.000322150 -0.000177854</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000854 0.000553218 -0.001177788</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000075518 0.000727636 0.002352366</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074683 0.002088630 -0.001197979</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000075517 -0.000727639 -0.002352359</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074678 -0.002088488 0.001197822</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121071 0.002416325 -0.000866436</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000096868 -0.001165215 -0.002255384</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000857 -0.000553225 0.001177781</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121068 -0.002416325 0.000866436</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000096867 0.001165216 0.002255384</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289618 0.001217981 0.002335015</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005959002 0.001914277 0.004545816</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002007639 0.001017291 0.002266000</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006877552 -0.001041612 -0.002229318</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006843443 -0.001114469 -0.002695158</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000083977 -0.001038876 -0.002322406</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002133356 0.000629886 0.001478882</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003056117 -0.000704201 -0.001561278</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002591617 -0.000798970 -0.001873067</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000320051 0.002448009 -0.000918197</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005951926 0.004638778 -0.001746833</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002011132 0.002249781 -0.001066854</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006882594 -0.002163001 0.001160277</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006823120 -0.002796949 0.000965326</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078208 -0.002315476 0.001014730</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002123959 0.001496561 -0.000591913</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057414 -0.001528741 0.000731530</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002589610 -0.001909227 0.000765057</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000290126 -0.001218069 -0.002335201</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002007751 -0.001017271 -0.002265950</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005960294 -0.001914295 -0.004545884</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006843476 0.001114448 0.002695110</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006877317 0.001041624 0.002229351</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000084055 0.001038895 0.002322447</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002132877 -0.000629794 -0.001478662</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002591616 0.000798969 0.001873065</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003056124 0.000704181 0.001561232</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000319923 -0.002448030 0.000918220</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002011114 -0.002249803 0.001066818</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005952005 -0.004638785 0.001746912</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006823090 0.002796958 -0.000965324</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006882622 0.002162995 -0.001160284</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078206 0.002315472 -0.001014733</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002123871 -0.001496486 0.000591835</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002589611 0.001909223 -0.000765059</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057414 0.001528747 -0.000731526</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007562510 0.003062701 -0.001512051</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007542807 -0.001484126 -0.003132626</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007562557 -0.003062743 0.001512091</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007542805 0.001484127 0.003132628</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379656 0.008714837 -0.003688365</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000345407 0.003814960 0.008652923</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379654 -0.008714835 0.003688364</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000345422 -0.003814956 -0.008652915</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.008714837</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003176553</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-12601.4345490311</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-12601.4345593550</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010323856</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-12601.4345593676</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012589</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-12601.4345593757</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008158</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-12601.4345593782</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002454</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-12601.4345593785</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-12601.4345593788</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000338</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">-12601.4345594</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.257212697227e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-5.111367715684e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">1.537540005493e+04</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">NGot=  4831838208 LenX=  4829678932 LenY=  4828617002</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT62259.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-23T10:33:49.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="78">C N C C C C N C C C C N C C C C N C C C C C C C H H H H H H H H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H Br Br Br Br F F F F</array>
<array dataType="xsd:double" dictRef="x:charge" size="78">0.126589 -0.174210 0.126724 -0.060653 -0.060151 0.097206 -0.370222 0.097053 -0.060653 -0.060151 0.097206 -0.370221 0.097053 -0.048902 -0.048434 0.126589 -0.174210 0.126724 -0.048902 -0.048434 -0.010052 -0.010052 -0.009977 -0.009977 0.179033 0.059498 0.059541 0.059498 0.059541 0.073366 0.073375 0.179033 0.073366 0.073375 -0.117043 -0.009628 -0.015128 -0.112518 -0.086285 0.336428 0.075507 0.087077 0.082595 -0.116858 -0.009749 -0.015311 -0.112500 -0.086250 0.336456 0.075511 0.087061 0.082579 -0.117043 -0.015127 -0.009627 -0.086285 -0.112518 0.336428 0.075507 0.082595 0.087077 -0.116858 -0.015311 -0.009749 -0.086250 -0.112500 0.336456 0.075511 0.082579 0.087061 -0.041840 -0.041858 -0.041840 -0.041858 -0.254019 -0.254013 -0.254019 -0.254013</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<array dataType="xsd:double" dictRef="g:alphavirt" size="721">-0.11783 -0.11622 -0.06639 -0.05349 -0.05292 -0.05246 -0.05237 -0.04316 -0.04189 -0.04179 -0.04027 -0.02049 -0.02002 -0.01995 -0.01957 0.00572 0.02093 0.02596 0.03788 0.06967 0.07660 0.08068 0.08111 0.08118 0.08147 0.08648 0.09205 0.09516 0.09702 0.09766 0.09917 0.10222 0.10356 0.10465 0.10663 0.11006 0.11781 0.11803 0.11813 0.11889 0.12085 0.13107 0.13181 0.13728 0.14597 0.14833 0.14904 0.15035 0.15058 0.15156 0.15168 0.15249 0.16051 0.16394 0.17436 0.18438 0.19067 0.19203 0.19648 0.20450 0.20774 0.21066 0.21851 0.22278 0.22626 0.22644 0.22703 0.23649 0.25235 0.25237 0.25272 0.25343 0.25946 0.26271 0.26395 0.27432 0.27482 0.27666 0.27752 0.27752 0.28007 0.28099 0.28646 0.29808 0.30493 0.30658 0.30737 0.30790 0.30929 0.31482 0.31520 0.32001 0.32659 0.32991 0.33072 0.33308 0.33701 0.34493 0.34633 0.35184 0.36197 0.36384 0.36444 0.36654 0.37182 0.37182 0.37197 0.37297 0.37638 0.37949 0.39081 0.39598 0.39776 0.39814 0.39820 0.40477 0.40731 0.40967 0.41739 0.41822 0.41856 0.42078 0.42146 0.42502 0.42671 0.43665 0.43749 0.43958 0.44264 0.44392 0.44560 0.44610 0.44754 0.44894 0.45091 0.45423 0.45512 0.45944 0.45969 0.46603 0.46765 0.46983 0.47015 0.47276 0.47447 0.47487 0.48114 0.48176 0.48459 0.48478 0.48695 0.48832 0.48952 0.49252 0.49401 0.49414 0.49450 0.49551 0.49649 0.49754 0.50337 0.50507 0.50565 0.50666 0.50692 0.51144 0.51319 0.51414 0.51796 0.52282 0.52463 0.53349 0.53392 0.54006 0.54055 0.54566 0.55030 0.55188 0.55498 0.55748 0.55833 0.56218 0.56749 0.57377 0.57807 0.57821 0.58581 0.58794 0.58982 0.59564 0.59625 0.59754 0.59790 0.60290 0.60557 0.60603 0.60954 0.61559 0.62110 0.62279 0.62363 0.62565 0.62574 0.63182 0.63780 0.63801 0.63973 0.64067 0.64101 0.64123 0.64419 0.65110 0.65774 0.66013 0.66338 0.66648 0.66667 0.66682 0.66939 0.67197 0.68022 0.68582 0.68588 0.68735 0.68831 0.69056 0.69131 0.69155 0.69243 0.69441 0.69448 0.69655 0.70143 0.70316 0.70553 0.71001 0.71200 0.71286 0.71474 0.71651 0.71667 0.71855 0.72594 0.72863 0.73082 0.73184 0.73338 0.74175 0.74309 0.74883 0.75199 0.76166 0.76517 0.76706 0.76741 0.76786 0.77675 0.77991 0.78762 0.79230 0.79495 0.80063 0.80066 0.80129 0.80341 0.80665 0.81136 0.81261 0.81448 0.81625 0.81833 0.81931 0.82323 0.82805 0.83377 0.83533 0.83872 0.85015 0.85324 0.85647 0.87144 0.87578 0.88171 0.88378 0.89062 0.89353 0.90245 0.91563 0.91928 0.91940 0.92972 0.93262 0.94800 0.95059 0.95074 0.96021 0.97051 0.97637 0.97754 0.97890 0.98995 0.99062 0.99488 1.00082 1.00194 1.00716 1.01640 1.02151 1.02833 1.04642 1.05029 1.05628 1.06199 1.06312 1.07308 1.08006 1.08443 1.08713 1.09762 1.10996 1.11048 1.12074 1.12470 1.14148 1.14466 1.14649 1.15658 1.16064 1.16423 1.16620 1.16722 1.16854 1.17052 1.17306 1.17892 1.18346 1.18356 1.19202 1.19368 1.19477 1.19599 1.19610 1.20073 1.20090 1.20304 1.20655 1.20718 1.21527 1.23205 1.23257 1.23287 1.23400 1.24124 1.24401 1.24429 1.25150 1.26055 1.26082 1.26279 1.26291 1.27238 1.27321 1.27927 1.28695 1.28802 1.28986 1.29026 1.29686 1.30628 1.31029 1.31418 1.31531 1.32542 1.33493 1.33719 1.38762 1.38882 1.39187 1.39289 1.39402 1.40033 1.40715 1.41244 1.41535 1.42048 1.42244 1.42823 1.43769 1.44277 1.45103 1.45921 1.46086 1.46384 1.46396 1.46441 1.47368 1.47935 1.48857 1.49682 1.50418 1.50963 1.52343 1.52346 1.52935 1.52935 1.53694 1.56927 1.59613 1.60440 1.60706 1.61215 1.62243 1.62264 1.63162 1.63490 1.65271 1.65426 1.65696 1.65869 1.66050 1.66407 1.69345 1.69379 1.69385 1.69707 1.70049 1.70124 1.70363 1.70424 1.70839 1.71041 1.71177 1.71236 1.71431 1.71635 1.71876 1.71927 1.73972 1.74387 1.74455 1.74993 1.75503 1.75639 1.75703 1.75872 1.76198 1.76446 1.76639 1.76729 1.77344 1.77803 1.77854 1.77913 1.78336 1.78442 1.78452 1.78625 1.79260 1.79294 1.79526 1.79837 1.81462 1.82345 1.82947 1.83700 1.83703 1.84566 1.85319 1.85426 1.86724 1.87719 1.88182 1.88922 1.89067 1.89341 1.90202 1.90449 1.90619 1.90899 1.91012 1.91364 1.91677 1.92382 1.92629 1.92732 1.92971 1.92976 1.94590 1.94628 1.95412 1.95656 1.95658 1.95693 1.98313 1.98688 1.98755 1.98799 2.00074 2.00733 2.02630 2.03114 2.04601 2.04730 2.04753 2.06819 2.07932 2.08160 2.08477 2.08710 2.09080 2.09269 2.09522 2.10194 2.10296 2.10799 2.11037 2.11097 2.11125 2.11814 2.11824 2.11901 2.12469 2.12847 2.13679 2.14123 2.14223 2.15161 2.15943 2.16940 2.17017 2.17030 2.17618 2.18102 2.19007 2.19029 2.19396 2.19840 2.20159 2.20663 2.22251 2.22322 2.23370 2.23600 2.24391 2.24626 2.24691 2.24771 2.25112 2.25474 2.25834 2.25953 2.26858 2.27860 2.29108 2.29858 2.29922 2.30138 2.30235 2.30430 2.30946 2.31043 2.31272 2.32559 2.33446 2.34204 2.35403 2.36005 2.36258 2.36273 2.36847 2.37735 2.37933 2.38375 2.38520 2.38634 2.39839 2.40412 2.40593 2.41647 2.42848 2.45136 2.45345 2.45811 2.47520 2.47712 2.51508 2.53815 2.54041 2.54414 2.54767 2.55953 2.56082 2.58312 2.58522 2.62262 2.62303 2.62748 2.62911 2.63046 2.63231 2.63632 2.63654 2.64657 2.64790 2.65091 2.65790 2.66354 2.66539 2.67536 2.67759 2.68580 2.68713 2.69770 2.70186 2.71334 2.71573 2.71586 2.72223 2.72467 2.72504 2.72760 2.72920 2.74061 2.75192 2.75862 2.76148 2.77092 2.77507 2.77526 2.79216 2.80729 2.81203 2.82076 2.82525 2.83045 2.83546 2.85446 2.85527 2.85837 2.86068 2.86148 2.88491 2.89568 2.89673 2.90002 2.90035 2.93910 2.94158 2.96864 2.96985 2.96991 2.97083 2.97604 3.03819 3.04357 3.05871 3.06603 3.07313 3.07313 3.07314 3.07314 3.09456 3.09880 3.10191 3.10260 3.10735 3.11231 3.12570 3.12580 3.12601 3.12612 3.12923 3.14775 3.18652 3.32166 3.32169 3.32173 3.32174 3.33215 3.35246 3.39084 3.39376 3.40498 3.42954 3.43105 3.43226 3.44979 3.48947 3.49210 3.49311 3.49386 3.49459 3.53286 3.54014 3.54045 3.54190 3.54204 3.55563 3.56427 3.56441 3.56509 3.56554 3.58086 3.58220 3.58225 3.58240 3.58782 3.62404 3.62597 3.70210 3.70211 3.70268 3.70343 3.89747 3.89774 3.89776 3.89788 3.92025 3.92380 3.92520 3.92747</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="78">C N C C C C N C C C C N C C C C N C C C C C C C H H H H H H H H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H Br Br Br Br F F F F</array>
<array dataType="xsd:double" dictRef="x:charge" size="78">0.128511 -0.164332 0.128209 -0.061714 -0.061684 0.102448 -0.365973 0.102285 -0.061714 -0.061684 0.102448 -0.365973 0.102285 -0.049716 -0.049553 0.128511 -0.164332 0.128209 -0.049716 -0.049553 -0.009475 -0.009475 -0.009202 -0.009202 0.175796 0.054915 0.055086 0.054915 0.055086 0.068336 0.068272 0.175796 0.068336 0.068272 -0.116095 -0.008432 -0.011519 -0.115229 -0.091008 0.346342 0.069840 0.081283 0.076220 -0.115043 -0.008644 -0.012346 -0.115219 -0.090930 0.346343 0.069850 0.081281 0.076227 -0.116095 -0.011519 -0.008432 -0.091008 -0.115229 0.346342 0.069840 0.076220 0.081283 -0.115043 -0.012346 -0.008644 -0.090930 -0.115219 0.346343 0.069850 0.076227 0.081281 -0.040153 -0.040264 -0.040153 -0.040264 -0.247348 -0.247366 -0.247348 -0.247366</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-1.11256323e-06 -2.12744608e-07 2.23869559e-04</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">-0.0000 -0.0000 0.0006</array>
<scalar dataType="xsd:double" dictRef="x:dipole">0.0006</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-362.9842 -343.0502 -350.8432</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1535 -0.0000 -0.0000</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.6917 9.2423 1.4493 -0.1535 -0.0000 -0.0000</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0000 0.0000 0.2418 0.0000 0.0000 2.3615 0.0000 0.0000 -3.0617 -63.1448</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-34100.1919 -32520.2256 -4307.0901 13.3441 -0.0000 -16.8989 -0.0001 -0.0000 -0.0000 -11686.3430 -5943.2267 -5715.2704 -0.0000 0.0000 -0.5403</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="721">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="245">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-12601.4345594</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.704E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.187E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0775289,-5.9131046,4.8355757,-0.0000005,0.0000002,-5.1030174</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C44H22Br4F4N4)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-0.0002239 0.0000011 0.0000002</array>
</module>
</module>
<molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.68392537" y3="0.01674936" z3="-5.22557536">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">0.000002704 0.000002003 0.000000477</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">0.000005461 0.000000245 0.000002984</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">0.000000314 -0.000006063 0.000000287</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.3" size="3">-0.000004414 0.000002283 -0.000000789</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">0.000002741 0.000000227 0.000000900</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">0.000000337 0.000000331 -0.000005347</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">-0.000003315 0.000001393 0.000000608</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.7" size="3">0.000004339 -0.000004014 0.000004037</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.8" size="3">-0.000004410 -0.000002283 0.000000788</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.9" size="3">0.000002735 -0.000000227 -0.000000900</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.10" size="3">0.000000342 -0.000000340 0.000005339</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.11" size="3">-0.000003316 -0.000001374 -0.000000601</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.12" size="3">0.000004337 0.000004003 -0.000004044</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.13" size="3">-0.000002471 -0.000002421 -0.000000366</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.14" size="3">-0.000003420 0.000001421 0.000000626</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.15" size="3">0.000002703 -0.000001992 -0.000000470</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.16" size="3">0.000005462 -0.000000241 -0.000002983</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.17" size="3">0.000000314 0.000006069 -0.000000282</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.18" size="3">-0.000002471 0.000002423 0.000000369</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.19" size="3">-0.000003420 -0.000001417 -0.000000628</array>
</property>
<property dictRef="cc:force">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/44C.4Br.4F.4N.22H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;8;9;10;11;13;14;15;16;18;19;20;21;22;23;24;35;36;37;38;39;40;44;45;46;47;48;49;53;54;55;56;57;58;62;63;64;65;66;67;71;72;73;74;75;76;77;78;2;7;12;17;25;26;27;28;29;30;31;32;33;34;41;42;43;50;51;52;59;60;61;68;69;70/rA:78nC0N0C0C0C0C0N0C0C0C0C0N0C0C0C0C0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0C0C0C0C0C0C0H0H0H0Br0Br0Br0Br0F0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1518,-2.8669,.0493;.0207,-2.0946,-.0026;-1.0954,-2.8889,-.0505;4.2607,-.6369,.0276;4.2473,.7198,-.0414;2.8476,1.1074,-.0514;2.0314,.0197,-.0024;2.8689,-1.0518,.044;-4.2607,.6369,.0276;-4.2473,-.7198,-.0414;-2.8476,-1.1074,-.0514;-2.0314,-.0197,-.0024;-2.8689,1.0518,.044;.6434,4.2453,-.0295;-.7263,4.2318,.0357;-1.1518,2.8669,.0493;-.0207,2.0946,-.0026;1.0954,2.8889,-.0505;-.6434,-4.2453,-.0295;.7263,-4.2318,.0357;2.4742,-2.4041,.0823;-2.4742,2.4041,.0823;2.4266,2.4519,-.086;-2.4266,-2.4519,-.086;.0112,-1.0753,-.0047;5.1265,-1.2977,.0581;5.1,1.3971,-.0769;-5.1265,1.2977,.0581;-5.1,-1.3971,-.0769;1.2959,5.1158,-.0558;-1.3957,5.0893,.0675;-.0112,1.0753,-.0047;-1.2959,-5.1158,-.0558;1.3957,-5.0893,.0675;-3.5389,3.4432,.1739;-3.9366,3.9219,1.4304;-4.1799,3.9799,-.9536;-4.9279,4.8873,1.573;-5.177,4.9485,-.8439;-5.5323,5.3836,.4258;-3.4492,3.5181,2.3213;-5.2337,5.2543,2.5536;-5.6745,5.3653,-1.7198;-3.4707,-3.512,-.1739;-3.8427,-4.0197,-1.4269;-4.1163,-4.0415,.9545;-4.8144,-5.0054,-1.5655;-5.0941,-5.03,.8486;-5.4248,-5.4931,-.4178;-3.351,-3.6223,-2.3183;-5.1004,-5.3947,-2.5435;-5.595,-5.4415,1.7252;3.5389,-3.4432,.1739;4.1799,-3.9799,-.9536;3.9366,-3.9219,1.4304;5.177,-4.9485,-.8439;4.9279,-4.8873,1.573;5.5323,-5.3836,.4258;3.4492,-3.5181,2.3213;5.6745,-5.3653,-1.7198;5.2337,-5.2543,2.5536;3.4707,3.512,-.1739;4.1163,4.0415,.9545;3.8427,4.0197,-1.4269;5.0941,5.03,.8486;4.8144,5.0054,-1.5655;5.4248,5.4931,-.4178;3.351,3.6223,-2.3183;5.595,5.4415,1.7252;5.1004,5.3947,-2.5435;-3.6646,-3.4186,2.6918;3.6963,-3.393,-2.6948;3.6646,3.4186,2.6918;-3.6963,3.393,-2.6948;6.3625,6.4422,-.5267;6.4889,-6.3132,.5386;-6.3625,-6.4422,-.5267;-6.4889,6.3132,.5386;</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">Free base porphyrin</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="78">12 14 12 12 12 12 14 12 12 12 12 14 12 12 12 12 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 79 79 79 79 19 19 19 19</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="78">12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 78.9183361 78.9183361 78.9183361 18.9984032 18.9984032 18.9984032 18.9984032</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="78">0 2 0 0 0 0 2 0 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 3 3 3 3 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="78">3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 24.5000000 24.5000000 24.5000000 24.5000000 6.7500000 6.7500000 6.7500000 6.7500000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l101.exe)</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "2.chk"</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="86">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 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="86">1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 22 23 24 35 35 36 36 37 37 38 38 39 39 40 44 44 45 45 46 46 47 47 48 48 49 53 53 54 54 55 55 56 56 57 57 58 62 62 63 63 64 64 65 65 66 66 67</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="86">2 20 21 3 25 19 24 5 8 26 6 27 7 23 8 21 10 13 28 11 29 12 24 13 22 15 18 30 16 31 17 22 18 32 23 20 33 34 53 35 62 44 36 37 38 41 39 74 40 42 40 43 78 45 46 47 50 48 71 49 51 49 52 77 54 55 56 72 57 59 58 60 58 61 76 63 64 65 73 66 68 67 69 67 70 75</array>
<array dataType="xsd:double" dictRef="cc:distance" size="86">1.3706 1.4298 1.4014 1.3707 1.0193 1.4299 1.4015 1.3585 1.4524 1.0896 1.4524 1.0896 1.3607 1.4093 1.3608 1.4092 1.3585 1.4524 1.0896 1.4524 1.0896 1.3607 1.4093 1.3608 1.4092 1.3714 1.4299 1.0882 1.4298 1.0883 1.3706 1.4014 1.3707 1.0193 1.4015 1.3714 1.0882 1.0883 1.4906 1.4906 1.4906 1.4906 1.4022 1.4036 1.391 1.0929 1.3945 1.9 1.3884 1.0908 1.3884 1.0902 1.3386 1.4022 1.4037 1.391 1.0929 1.3945 1.9 1.3884 1.0908 1.3884 1.0902 1.3386 1.4036 1.4022 1.3945 1.9 1.391 1.0929 1.3884 1.0902 1.3884 1.0908 1.3386 1.4037 1.4022 1.3945 1.9 1.391 1.0929 1.3884 1.0902 1.3884 1.0908 1.3386</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="140">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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="140">2 2 20 1 1 3 2 2 19 5 5 8 4 4 6 5 5 7 6 4 4 7 10 10 13 9 9 11 10 10 12 11 9 9 12 15 15 18 14 14 16 15 15 17 16 16 18 14 14 17 3 3 20 1 1 19 1 1 8 13 13 16 6 6 18 3 3 11 22 22 36 35 35 38 35 35 39 36 36 40 37 37 40 38 38 39 24 24 45 44 44 47 44 44 48 45 45 49 46 46 49 47 47 48 21 21 54 53 53 56 53 53 57 54 54 58 55 55 58 56 56 57 23 23 63 62 62 65 62 62 66 63 63 67 64 64 67 65 65 66</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="140">20 21 21 3 25 25 19 24 24 8 26 26 6 27 27 7 23 23 8 7 21 21 13 28 28 11 29 29 12 24 24 13 12 22 22 18 30 30 16 31 31 17 22 22 18 32 32 17 23 23 20 33 33 19 34 34 8 53 53 16 35 35 18 62 62 11 44 44 36 37 37 38 41 41 39 74 74 40 42 42 40 43 43 39 78 78 45 46 46 47 50 50 48 71 71 49 51 51 49 52 52 48 77 77 54 55 55 56 72 72 57 59 59 58 60 60 58 61 61 57 76 76 63 64 64 65 73 73 66 68 68 67 69 69 67 70 70 66 75 75</array>
<array dataType="xsd:double" dictRef="cc:angle" size="140">106.9743 126.4095 126.6052 110.2924 124.8287 124.8788 106.9636 126.4119 126.6131 106.0421 127.9479 126.0087 106.0452 127.9336 126.0203 111.3764 122.8683 125.7478 105.157 111.3758 122.8757 125.7415 106.0421 127.9479 126.0087 106.0452 127.9336 126.0203 111.3764 122.8683 125.7478 105.157 111.3758 122.8757 125.7415 107.8874 127.4339 124.6778 107.8814 127.4448 124.6731 106.9743 126.6052 126.4095 110.2924 124.8287 124.8788 106.9636 126.6131 126.4119 107.8874 124.6778 127.4339 107.8814 124.6731 127.4448 125.4915 116.4401 118.0673 125.4915 118.0673 116.4401 125.4946 118.0759 116.4289 125.4946 116.4289 118.0759 119.7136 122.9113 117.375 122.0647 118.546 119.3892 121.9285 120.1218 117.9496 118.2714 121.6936 120.035 118.207 121.9147 119.8783 122.153 119.3204 118.5265 119.7389 122.8909 117.3701 122.0687 118.5422 119.389 121.9258 120.1334 117.9406 118.2703 121.6917 120.038 118.2129 121.9133 119.8737 122.1517 119.3262 118.522 122.9113 119.7136 117.375 121.9285 120.1218 117.9496 122.0647 118.546 119.3892 118.207 121.9147 119.8783 118.2714 121.6936 120.035 122.153 118.5265 119.3204 122.8909 119.7389 117.3701 121.9258 120.1334 117.9406 122.0687 118.5422 119.389 118.2129 121.9133 119.8737 118.2703 121.6917 120.038 122.1517 118.522 119.3262</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="140">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="216">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 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="216">20 20 21 21 2 2 21 21 2 2 20 20 1 1 25 25 2 2 24 24 2 2 19 19 8 8 26 26 5 5 26 26 4 4 27 27 5 23 5 5 7 7 6 6 4 4 7 7 13 13 28 28 10 10 28 28 9 9 29 29 10 24 10 10 12 12 11 11 9 9 12 12 18 18 30 30 15 15 30 30 14 14 31 31 15 15 22 22 15 15 17 17 16 16 32 32 14 14 17 17 3 3 33 33 1 1 8 8 13 13 16 16 6 6 18 18 3 3 11 11 22 22 37 37 22 22 36 36 35 35 41 41 35 35 74 74 36 36 42 42 37 37 43 43 24 24 46 46 24 24 45 45 44 44 50 50 44 44 71 71 45 45 51 51 46 46 52 52 21 21 55 55 21 21 54 54 53 53 72 72 53 53 59 59 54 54 60 60 55 55 61 61 23 23 64 64 23 23 63 63 62 62 73 73 62 62 68 68 63 63 69 69 64 64 70 70</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="216">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 57 57 57 57 62 62 62 62 62 62 62 62 63 63 63 63 64 64 64 64 65 65 65 65 66 66 66 66</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="216">2 2 2 2 20 20 20 20 21 21 21 21 3 3 3 3 19 19 19 19 24 24 24 24 5 5 5 5 8 8 8 8 6 6 6 6 7 7 23 23 23 23 8 8 21 21 21 21 10 10 10 10 13 13 13 13 11 11 11 11 12 12 24 24 24 24 13 13 22 22 22 22 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 22 22 22 22 18 18 18 18 23 23 23 23 20 20 20 20 53 53 53 53 35 35 35 35 62 62 62 62 44 44 44 44 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 40 40 40 40 45 45 45 45 46 46 46 46 47 47 47 47 48 48 48 48 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 57 57 57 57 58 58 58 58 58 58 58 58 63 63 63 63 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 67 67 67 67</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="216">3 25 3 25 19 34 19 34 8 53 8 53 19 24 19 24 20 33 20 33 11 44 11 44 6 27 6 27 7 21 7 21 7 23 7 23 8 8 18 62 18 62 4 21 1 53 1 53 11 29 11 29 12 22 12 22 12 24 12 24 13 13 3 44 3 44 9 22 16 35 16 35 16 31 16 31 17 23 17 23 17 22 17 22 18 32 18 32 13 35 13 35 14 23 14 23 6 62 6 62 1 34 1 34 54 55 54 55 36 37 36 37 63 64 63 64 45 46 45 46 38 41 38 41 39 74 39 74 40 42 40 42 40 43 40 43 39 78 39 78 38 78 38 78 47 50 47 50 48 71 48 71 49 51 49 51 49 52 49 52 48 77 48 77 47 77 47 77 56 72 56 72 57 59 57 59 58 60 58 60 58 61 58 61 57 76 57 76 56 76 56 76 65 73 65 73 66 68 66 68 67 69 67 69 67 70 67 70 66 75 66 75 65 75 65 75</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="216">-0.1038 179.8615 178.7457 -1.2889 0.2553 179.976 -178.5914 1.1294 -1.1808 178.4343 177.4485 -2.9364 -0.0803 178.7538 179.9544 -1.2115 0.2411 179.9181 -178.5899 1.0871 -1.3466 178.365 177.2641 -3.0243 0.5932 -179.7371 -179.8074 -0.1376 -0.4931 178.5934 179.8974 -1.0161 -0.5474 178.504 179.7746 -1.1739 0.2353 -178.783 -177.6524 2.6403 1.2592 -178.4481 0.1495 -178.9053 -177.4659 2.9246 1.486 -178.1235 0.5932 -179.7371 -179.8074 -0.1376 -0.4931 178.5934 179.8974 -1.0161 -0.5474 178.504 179.7746 -1.1739 0.2353 -178.783 -177.6524 2.6403 1.2592 -178.4481 0.1495 -178.9053 -177.4659 2.9246 1.486 -178.1235 -0.3035 179.9857 -179.969 0.3202 0.2411 -178.5899 179.9181 1.0871 0.2553 -178.5914 179.976 1.1294 -0.1038 179.8615 178.7457 -1.2889 177.4485 -2.9364 -1.1808 178.4343 -0.0803 178.7538 179.9544 -1.2115 177.2641 -3.0243 -1.3466 178.365 -0.3035 179.9857 -179.969 0.3202 93.3328 -86.7025 -87.0223 92.9424 92.9424 -87.0223 -86.7025 93.3328 -85.9053 94.09 94.3608 -85.6439 -85.6439 94.3608 94.09 -85.9053 -179.7801 0.1138 0.1866 -179.9195 179.7829 -0.3132 -0.1826 179.7212 -0.0648 179.8991 -179.9579 0.006 0.0574 179.9921 -179.8485 0.0862 -0.0703 179.9967 179.9652 0.0322 0.0737 -179.9928 -179.8623 0.0712 -179.767 0.1085 0.2285 -179.896 179.773 -0.4131 -0.2224 179.5915 -0.0807 179.8844 -179.9552 0.0099 0.0692 179.9657 -179.7486 0.1479 -0.0847 -179.982 179.9496 0.0522 0.0901 179.9882 -179.8087 0.0895 179.7829 -0.3132 -0.1826 179.7212 -179.7801 0.1138 0.1866 -179.9195 0.0574 179.9921 -179.8485 0.0862 -0.0648 179.8991 -179.9579 0.006 0.0737 -179.9928 -179.8623 0.0712 -0.0703 179.9967 179.9652 0.0322 179.773 -0.4131 -0.2224 179.5915 -179.767 0.1085 0.2285 -179.896 0.0692 179.9657 -179.7486 0.1479 -0.0807 179.8844 -179.9552 0.0099 0.0901 179.9882 -179.8087 0.0895 -0.0847 -179.982 179.9496 0.0522</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="216">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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="228">0.00087 0.00092 0.00115 0.00153 0.00578 0.00728 0.01048 0.01092 0.01108 0.01219 0.01279 0.01332 0.01338 0.01351 0.01386 0.01389 0.01406 0.01418 0.01431 0.01479 0.01491 0.01582 0.01618 0.01699 0.01701 0.01705 0.01709 0.01710 0.01757 0.01757 0.01764 0.01765 0.01885 0.01921 0.01932 0.01975 0.01978 0.01999 0.02082 0.02085 0.02089 0.02090 0.02186 0.02202 0.02224 0.02244 0.02259 0.02279 0.02332 0.02381 0.02381 0.02381 0.02382 0.02523 0.02653 0.02694 0.02696 0.02709 0.02735 0.03058 0.03061 0.03091 0.03098 0.03447 0.03447 0.03448 0.03448 0.03606 0.04044 0.04284 0.04333 0.04377 0.04420 0.04531 0.04552 0.06727 0.09101 0.09280 0.09308 0.09313 0.09362 0.10086 0.10086 0.10099 0.10099 0.10110 0.10121 0.10178 0.10260 0.10631 0.10632 0.10642 0.10642 0.11786 0.11787 0.11791 0.11792 0.14573 0.14582 0.14586 0.14603 0.15674 0.16299 0.16953 0.17033 0.17068 0.17125 0.17154 0.17216 0.17479 0.17712 0.17740 0.17772 0.17792 0.18009 0.18290 0.18525 0.18625 0.18630 0.18632 0.18695 0.20152 0.20775 0.20776 0.20815 0.20826 0.20857 0.21933 0.22059 0.22407 0.22495 0.22550 0.22581 0.22656 0.22791 0.22952 0.22963 0.23715 0.23729 0.23734 0.23766 0.23771 0.25320 0.25777 0.26704 0.28617 0.28660 0.28827 0.31556 0.32621 0.32851 0.32893 0.33026 0.33564 0.33612 0.33660 0.33761 0.34380 0.34774 0.35052 0.35723 0.35861 0.35889 0.35899 0.35914 0.36085 0.36239 0.36274 0.36425 0.36431 0.36442 0.36449 0.36550 0.36560 0.36567 0.36574 0.36697 0.36747 0.36947 0.36960 0.37158 0.37210 0.38344 0.39235 0.39319 0.39369 0.39420 0.39677 0.39879 0.40916 0.41960 0.42265 0.42509 0.42532 0.42945 0.42946 0.42962 0.42978 0.44319 0.46112 0.46124 0.46179 0.46182 0.46479 0.47382 0.48036 0.48398 0.48623 0.48625 0.48673 0.48677 0.48718 0.49154 0.49168 0.49168 0.49176 0.50689 0.50757 0.51430 0.52341 0.52724 0.52972 0.52993 0.52999 0.53019 0.53339 0.56521 0.58714</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 65.09 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">0.00011477 0.00000002</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="442">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 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 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 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216</array>
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<module cmlx:templateRef="preddelta">
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="215">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
<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.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">1030</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">966</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">966</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1774</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1030</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">245</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">245</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">10564.7371006883</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">78</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">78</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">78</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">T</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
</module>
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0094392721</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</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">n,n-DiMethylFormamide</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">37.219000</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">2.046330</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">C44H22Br4F4N4</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">0.0289282 0.0277359 0.0166579</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   962   956   956   956   962 MxSgAt=    78 MxSgA2=    78.</scalar>
</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">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-12601.4345593784</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-12601.4345594</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.257212697588e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-5.111367716135e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">1.537540005583e+04</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">NGot=  4831838208 LenX=  4829678932 LenY=  4828617002</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    78.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     79 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  37.2190, EpsInf=   2.0463)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Density fitting will be used, IDenFit= 2 NucTyp=  0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">23959 words used for storage of precomputed grid.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    4831838208 using IRadAn=       1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=       0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=T KetDBF=F FulRan=T</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           5 NGrid=           0</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=  120 NMatS0=    120 NMatT0=    0 NMatD0=  120 NMtDS0=    0 NMtDT0=    0</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Integrals replicated using symmetry in FoFCou.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=     500 DoSepK=F KAlg= 0 I1Cent=           4 FoldK=F</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 700000000 NMat=     120 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   237 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">234 vectors produced by pass  0 Test12= 1.77D-13 1.00D-09 XBig12= 4.08D+03 4.20D+01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   120 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">234 vectors produced by pass  1 Test12= 1.77D-13 1.00D-09 XBig12= 7.28D+02 4.30D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">234 vectors produced by pass  2 Test12= 1.77D-13 1.00D-09 XBig12= 4.60D+00 1.68D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">234 vectors produced by pass  3 Test12= 1.77D-13 1.00D-09 XBig12= 5.27D-02 1.83D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">234 vectors produced by pass  4 Test12= 1.77D-13 1.00D-09 XBig12= 1.97D-04 6.34D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  5 Test12= 1.77D-13 1.00D-09 XBig12= 2.44D-07 2.60D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">41 vectors produced by pass  6 Test12= 1.77D-13 1.00D-09 XBig12= 2.54D-10 8.89D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.77D-13 1.00D-09 XBig12= 2.55D-13 2.80D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1412 with   237 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000     1108.31 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">1302.614 0.320 1326.986 -0.000 -0.000 695.339</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1851.615 -0.002 1911.223 -0.000 -0.000 962.021</array>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT50381.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-23T11:12:50.000</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">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="78">C N C C C C N C C C C N C C C C N C C C C C C C H H H H H H H H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H C C C C C C H H H Br Br Br Br F F F F</array>
<array dataType="xsd:double" dictRef="x:charge" size="78">0.128511 -0.164331 0.128209 -0.061715 -0.061683 0.102449 -0.365972 0.102283 -0.061715 -0.061683 0.102449 -0.365972 0.102283 -0.049715 -0.049553 0.128511 -0.164331 0.128209 -0.049715 -0.049553 -0.009477 -0.009477 -0.009200 -0.009200 0.175796 0.054915 0.055086 0.054915 0.055086 0.068336 0.068272 0.175796 0.068336 0.068272 -0.116096 -0.008432 -0.011519 -0.115228 -0.091008 0.346342 0.069840 0.081283 0.076220 -0.115042 -0.008643 -0.012344 -0.115220 -0.090930 0.346342 0.069850 0.081281 0.076227 -0.116096 -0.011519 -0.008432 -0.091008 -0.115228 0.346342 0.069840 0.076220 0.081283 -0.115042 -0.012344 -0.008643 -0.090930 -0.115220 0.346342 0.069850 0.076227 0.081281 -0.040153 -0.040264 -0.040153 -0.040264 -0.247349 -0.247366 -0.247349 -0.247366</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 36 37 38 39 40 44 45 46 47 48 49 53 54 55 56 57 58 62 63 64 65 66 67 71 72 73 74 75 76 77 78</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="56">C N C C C C N C C C C N C C C C N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C Br Br Br Br F F F F</array>
<array dataType="xsd:double" dictRef="x:charge" size="56">0.128511 0.011465 0.128209 -0.006800 -0.006597 0.102449 -0.365972 0.102283 -0.006800 -0.006597 0.102449 -0.365972 0.102283 0.018621 0.018719 0.128511 0.011465 0.128209 0.018620 0.018719 -0.009477 -0.009477 -0.009200 -0.009200 -0.116096 0.061408 -0.011519 -0.033946 -0.014788 0.346342 -0.115042 0.061207 -0.012344 -0.033939 -0.014703 0.346342 -0.116096 -0.011519 0.061408 -0.014788 -0.033946 0.346342 -0.115042 -0.012344 0.061207 -0.014703 -0.033939 0.346342 -0.040153 -0.040264 -0.040153 -0.040264 -0.247349 -0.247366 -0.247349 -0.247366</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">2.90537184e-06 5.42564381e-07 2.29107900e-04</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">1.30261407e+03 3.19622323e-01 1.32698650e+03 -4.04724811e-06 -9.27324543e-07 6.95339434e+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">-0.0055 -0.0031 -0.0003 1.3382 2.2251 4.1257 6.4745 7.5525 7.9372</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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