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<?xml version="1.0" encoding="utf-8"?>
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<Project ToolsVersion="4.0" xmlns="http://schemas.microsoft.com/developer/msbuild/2003" DefaultTargets="Build">
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<PropertyGroup>
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<Configuration Condition=" '$(Configuration)' == '' ">Debug</Configuration>
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<SchemaVersion>2.0</SchemaVersion>
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<ProjectGuid>{161d735a-7ae4-4859-b480-b25b07ad48c3}</ProjectGuid>
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<ProjectHome />
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<StartupFile>gibbs.py</StartupFile>
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<SearchPath />
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<WorkingDirectory>.</WorkingDirectory>
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<OutputPath>.</OutputPath>
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<ProjectTypeGuids>{888888a0-9f3d-457c-b088-3a5042f75d52}</ProjectTypeGuids>
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<LaunchProvider>Standard Python launcher</LaunchProvider>
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<InterpreterId />
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<InterpreterVersion />
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</PropertyGroup>
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<PropertyGroup Condition="'$(Configuration)' == 'Debug'" />
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<PropertyGroup Condition="'$(Configuration)' == 'Release'" />
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<PropertyGroup>
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<VisualStudioVersion Condition=" '$(VisualStudioVersion)' == '' ">10.0</VisualStudioVersion>
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<PtvsTargetsFile>$(MSBuildExtensionsPath32)\Microsoft\VisualStudio\v$(VisualStudioVersion)\Python Tools\Microsoft.PythonTools.targets</PtvsTargetsFile>
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</PropertyGroup>
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<ItemGroup>
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<Compile Include="gibbs_vb.py" />
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</ItemGroup>
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<Import Project="$(PtvsTargetsFile)" Condition="Exists($(PtvsTargetsFile))" />
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<Import Project="$(MSBuildToolsPath)\Microsoft.Common.targets" Condition="!Exists($(PtvsTargetsFile))" />
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</Project>
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$vibrational spectrum
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# mode symmetry wave number IR intensity selection rules
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# cm**(-1) km/mol IR RAMAN
|
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1 0.00 0.00000 - -
|
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2 0.00 0.00000 - -
|
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3 0.00 0.00000 - -
|
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4 0.00 0.00000 - -
|
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5 0.00 0.00000 - -
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6 0.00 0.00000 - -
|
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7 a 55.74 0.11514 YES YES
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8 a 169.40 0.56986 YES YES
|
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9 a 227.23 0.00000 YES YES
|
||||
10 a 288.88 0.00000 YES YES
|
||||
11 a 292.72 1.00856 YES YES
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12 a 325.61 15.59860 YES YES
|
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13 a 359.96 0.00000 YES YES
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14 a 701.25 75.85509 YES YES
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15 a 726.93 230.56205 YES YES
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16 a 760.20 0.00001 YES YES
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17 a 784.13 0.00000 YES YES
|
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18 a 1031.74 0.00000 YES YES
|
||||
19 a 1229.91 16.55996 YES YES
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20 a 1252.03 38.70235 YES YES
|
||||
21 a 1260.69 0.00000 YES YES
|
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22 a 1362.34 0.00000 YES YES
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23 a 3161.50 0.00000 YES YES
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24 a 3173.46 1.82874 YES YES
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$end
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@ -0,0 +1,28 @@
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$vibrational spectrum
|
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# mode symmetry wave number IR intensity selection rules
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# cm**(-1) km/mol IR RAMAN
|
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1 -0.00 0.00000 - -
|
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2 -0.00 0.00000 - -
|
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3 0.00 0.00000 - -
|
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4 0.00 0.00000 - -
|
||||
5 0.00 0.00000 - -
|
||||
6 0.00 0.00000 - -
|
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7 a 55.07 0.12046 YES YES
|
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8 a 165.50 0.20492 YES YES
|
||||
9 a 223.23 0.00000 YES YES
|
||||
10 a 288.30 0.51566 YES YES
|
||||
11 a 289.48 0.00109 YES YES
|
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12 a 324.01 11.44753 YES YES
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13 a 358.24 0.00000 YES YES
|
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14 a 700.53 61.60945 YES YES
|
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15 a 722.18 206.17043 YES YES
|
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16 a 755.41 0.00011 YES YES
|
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17 a 778.46 0.00027 YES YES
|
||||
18 a 1026.59 0.00018 YES YES
|
||||
19 a 1212.75 10.79380 YES YES
|
||||
20 a 1218.50 26.11793 YES YES
|
||||
21 a 1227.42 0.00147 YES YES
|
||||
22 a 1337.35 0.00000 YES YES
|
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23 a 3126.46 0.00000 YES YES
|
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24 a 3139.96 5.13673 YES YES
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$end
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@ -0,0 +1,28 @@
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$vibrational spectrum
|
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# mode symmetry wave number IR intensity selection rules
|
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# cm**(-1) km/mol IR RAMAN
|
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1 -0.00 0.00000 - -
|
||||
2 -0.00 0.00000 - -
|
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3 -0.00 0.00000 - -
|
||||
4 0.00 0.00000 - -
|
||||
5 0.00 0.00000 - -
|
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6 0.00 0.00000 - -
|
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7 a 55.45 0.12095 YES YES
|
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8 a 165.97 0.31496 YES YES
|
||||
9 a 223.33 0.00000 YES YES
|
||||
10 a 287.82 0.59235 YES YES
|
||||
11 a 288.87 0.00395 YES YES
|
||||
12 a 324.20 12.13754 YES YES
|
||||
13 a 357.32 0.00000 YES YES
|
||||
14 a 698.97 65.86196 YES YES
|
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15 a 720.17 210.21445 YES YES
|
||||
16 a 754.06 0.00124 YES YES
|
||||
17 a 776.03 0.00097 YES YES
|
||||
18 a 1028.34 0.00055 YES YES
|
||||
19 a 1210.90 13.30317 YES YES
|
||||
20 a 1215.45 26.66765 YES YES
|
||||
21 a 1224.17 0.00569 YES YES
|
||||
22 a 1336.91 0.00003 YES YES
|
||||
23 a 3129.51 0.00000 YES YES
|
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24 a 3143.37 3.71177 YES YES
|
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$end
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@ -0,0 +1,28 @@
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$vibrational spectrum
|
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# mode symmetry wave number IR intensity selection rules
|
||||
# cm**(-1) km/mol IR RAMAN
|
||||
1 -0.00 0.00000 - -
|
||||
2 -0.00 0.00000 - -
|
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3 -0.00 0.00000 - -
|
||||
4 -0.00 0.00000 - -
|
||||
5 -0.00 0.00000 - -
|
||||
6 0.00 0.00000 - -
|
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7 a 46.45 0.47385 YES YES
|
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8 a 149.51 1.11327 YES YES
|
||||
9 a 207.31 0.00000 YES YES
|
||||
10 a 275.87 4.74837 YES YES
|
||||
11 a 289.26 0.00001 YES YES
|
||||
12 a 305.15 24.11541 YES YES
|
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13 a 360.13 0.00000 YES YES
|
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14 a 763.17 66.17791 YES YES
|
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15 a 784.53 0.00000 YES YES
|
||||
16 a 860.26 142.12651 YES YES
|
||||
17 a 903.39 0.00000 YES YES
|
||||
18 a 1072.82 0.00000 YES YES
|
||||
19 a 1237.38 12.99960 YES YES
|
||||
20 a 1260.35 28.44703 YES YES
|
||||
21 a 1268.24 0.00000 YES YES
|
||||
22 a 1387.45 0.00000 YES YES
|
||||
23 a 3362.77 0.00000 YES YES
|
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24 a 3368.52 9.39002 YES YES
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$end
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@ -0,0 +1,28 @@
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$vibrational spectrum
|
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# mode symmetry wave number IR intensity selection rules
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# cm**(-1) km/mol IR RAMAN
|
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1 -0.00 0.00000 - -
|
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2 0.00 0.00000 - -
|
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3 0.00 0.00000 - -
|
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4 0.00 0.00000 - -
|
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5 0.00 0.00000 - -
|
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6 0.00 0.00000 - -
|
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7 a 56.18 0.54814 YES YES
|
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8 a 164.05 1.41142 YES YES
|
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9 a 230.40 0.00000 YES YES
|
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10 a 312.70 6.47280 YES YES
|
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11 a 331.25 0.00000 YES YES
|
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12 a 341.00 29.84199 YES YES
|
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13 a 406.84 0.00000 YES YES
|
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14 a 874.43 73.47520 YES YES
|
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15 a 885.27 0.00000 YES YES
|
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16 a 1015.77 121.16803 YES YES
|
||||
17 a 1072.01 0.00000 YES YES
|
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18 a 1233.61 0.00000 YES YES
|
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19 a 1376.73 21.32099 YES YES
|
||||
20 a 1419.56 49.12385 YES YES
|
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21 a 1431.33 0.00000 YES YES
|
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22 a 1560.58 0.00000 YES YES
|
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23 a 3651.41 0.00000 YES YES
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24 a 3653.40 17.97782 YES YES
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$end
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@ -0,0 +1,65 @@
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Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
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31.1746;934590996116.6799;44.85358783166654;24.071344423251432;8.979489398732569e-48;8.978683158830177e-48;16.790257693780852;0.009356660742132648;16.858384352142554
|
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36.7391;1101410509370.78;52.85971427721222;22.70884766739547;7.619456933069354e-48;7.618876416062049e-48;16.10754351650396;0.017892583123590395;16.225657899747887
|
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53.0256;1589667496092.48;76.29250758395672;19.66978022739738;5.279185718025413e-48;5.2789070347191686e-48;14.58222413012815;0.07326521526703779;14.954965022777712
|
||||
74.5516;2235000741183.28;107.26382178412139;16.85896986807126;3.754875686232466e-48;3.75473470061211e-48;13.165858380004819;0.23600383193842242;14.037446842964307
|
||||
115.098;3450551233088.4004;165.6014271955103;13.309447990506463;2.4321186311641237e-48;2.432059480592375e-48;11.360470680394922;0.6370203925402302;12.602008971534179
|
||||
122.1992;3663439853363.36;175.81853657013676;12.825050703587497;2.290784147602671e-48;2.2907316718846672e-48;11.111590675981422;0.6903870164381573;12.294541232226422
|
||||
170.1208;5100093278892.64;244.76747880625175;10.184362879511898;1.6454895004592523e-48;1.6454624245478225e-48;9.736180149834679;0.8933431734253361;10.136561131838956
|
||||
246.0169;7375401116054.02;353.9657487898585;7.359326483379306;1.1378567497181225e-48;1.1378438026856125e-48;8.202643831644105;0.9734268193177144;7.381736107647252
|
||||
258.9979;7764561705783.821;372.6426339349082;6.980980957967602;1.0808272584825139e-48;1.0808155767331467e-48;7.988883882046935;0.9782595208111801;7.0028932505129
|
||||
294.6947;8834724847257.26;424.002701236796;6.053552178577128;9.499050719599923e-49;9.49896048849246e-49;7.452111216169123;0.986914502766432;6.071853018994519
|
||||
337.1474;10107424775430.92;485.0830649990059;5.127908103315119;8.302955627411877e-49;8.30288668891212e-49;6.8926382165702424;0.9923198023166199;5.141461579442732
|
||||
387.6456;11621322725688.48;557.7391840523719;4.222379899520154;7.221338000733875e-49;7.221285853387928e-49;6.312416220520002;0.9955909855687167;4.2315948998213475
|
||||
392.1247;11755602765551.26;564.1836518324499;4.150673521637415;7.138851243232786e-49;7.138800280399528e-49;6.264657007279457;0.9957881764596609;4.159577247046131
|
||||
447.9784;13430054566690.72;644.545190991687;3.355136150395554;6.248783204943103e-49;6.2487441578955564e-49;5.711066023390751;0.9975231785587059;3.360971368019174
|
||||
451.7014;13541667298804.12;649.9017924395738;3.307999223457368;6.197279667712528e-49;6.1972412616752616e-49;5.676659857449883;0.997603638806;3.3136753898824227
|
||||
467.5289;14016163811703.62;672.6741828280857;3.114953078317492;5.987479922839601e-49;5.987444073138424e-49;5.533487325492015;0.9979113862571063;3.1200044621838
|
||||
470.9609;14119052583289.219;677.6120974585309;3.0746121550656915;5.943847784598007e-49;5.943812455481511e-49;5.503082080711318;0.9979714826787937;3.0795383483738923
|
||||
508.9195;15257022782913.102;732.2264116459496;2.6617909592886244;5.500516097530715e-49;5.500485842019797e-49;5.18083911313168;0.9985114730841299;2.665540630267993
|
||||
524.6328;15728095665942.24;754.8344926373761;2.5074721141079275;5.335769898674431e-49;5.3357414283859304e-49;5.0544244382567225;0.9986817270311033;2.5108296925099216
|
||||
596.2552;17875281200328.16;857.8838215498482;1.9084493240411542;4.694835201600395e-49;4.694813160226305e-49;4.522428855401062;0.9992094527804073;1.910515798291743
|
||||
597.3321;17907565850130.18;859.433250531645;1.900608023057036;4.686371119344303e-49;4.686349157372957e-49;4.514927310637563;0.9992151338708783;1.9026599137165674
|
||||
663.2524;19883806727039.92;954.2784760017331;1.4758402485876052;4.2205952094516096e-49;4.2205773961028706e-49;4.079743169059777;0.9994835119074535;1.477185133440176
|
||||
675.7022;20257042341400.76;972.1910778566626;1.4066817512869734;4.1428308241371465e-49;4.142813661161013e-49;4.002432637396637;0.9995205201256364;1.4079263615957245
|
||||
738.6265;22143465397893.7;1062.7256995293105;1.1023717355764182;3.78989909256882e-49;3.7898847292881235e-49;3.632276845656871;0.9996641428682158;1.103221422250376
|
||||
749.1188;22458016638601.04;1077.8218771741301;1.0582479549293442;3.736817047038845e-49;3.736803083289382e-49;3.5736388502253655;0.9996825616953046;1.0590464363507934
|
||||
792.619;23762119826750.203;1140.4093696004986;0.8928111873684184;3.531734543453138e-49;3.5317220703483044e-49;3.3389859764530887;0.9997467018222803;0.8934307989848773
|
||||
834.7064;25023868336433.12;1200.9641447221195;0.7566578534110188;3.3536581270938895e-49;3.3536468801087747e-49;3.123903763539366;0.9997940434675168;0.757145403170204
|
||||
905.5425;27147481189846.5;1302.8821559557107;0.5714711045010836;3.0913180796012154e-49;3.091308523383287e-49;2.7852831906146314;0.9998513037331171;0.5718002900938688
|
||||
907.9077;27218388102012.66;1306.2851733461328;0.5661131465741072;3.0832648540124545e-49;3.0832553475196057e-49;2.7744391139641813;0.9998528469425526;0.566438108492049
|
||||
917.0144;27491400099739.52;1319.3877686739522;0.5459328443060827;3.052645522357428e-49;3.0526362037411892e-49;2.7329484477268293;0.9998586050278924;0.5462420773163273
|
||||
924.0614;27702663844892.12;1329.5268958303475;0.5307954482542189;3.0293656916058643e-49;3.0293565145771713e-49;2.701123709583922;0.9998628685325047;0.5310930685536415
|
||||
997.6915;29910038711070.703;1435.4648760259038;0.3950388589959703;2.805797084667237e-49;2.8057892121920456e-49;2.382410062274805;0.9998990814317085;0.39523942165246906
|
||||
1073.0653;32169688388150.74;1543.9116679175868;0.2911040044114782;2.6087134698114675e-49;2.608706664443253e-49;2.0796396131392836;0.9999245841480886;0.2912388883480843
|
||||
1096.5836;32874749284648.875;1577.7494760915963;0.26449948542298574;2.552764697645746e-49;2.5527581810547798e-49;1.9895107710034121;0.9999308482809424;0.26461877291877745
|
||||
1178.4132;35327938976764.555;1695.4847846707005;0.18910877390813083;2.3754994445897953e-49;2.375493801605589e-49;1.6903205438479423;0.9999481454243228;0.18918661860746275
|
||||
1178.5241;35331263675123.79;1695.6443460729495;0.1890224081059948;2.375275908313867e-49;2.3752702663916275e-49;1.6899293302677507;0.9999481649387738;0.18910020770819985
|
||||
1290.9681;38702249989858.984;1857.427234390487;0.1186237186519558;2.168388128333522e-49;2.1683834264366422e-49;1.3110861393689393;0.9999639983570263;0.11866664925828597
|
||||
1343.8614;40287951231732.125;1933.5293905450708;0.09510620654895308;2.083042121826911e-49;2.0830377827714685e-49;1.1441551340165992;0.9999693402389882;0.09513837013835892
|
||||
1391.613;41719508185475.41;2002.2337391077663;0.07783484356906648;2.011564926525753e-49;2.011560880140439e-49;0.9990008224711119;0.9999733366623996;0.07785940492854793
|
||||
1402.4379;42044030523335.81;2017.808457080699;0.07436919026351554;1.9960384000584154e-49;1.9960344158970733e-49;0.9667884791749893;0.9999741503769514;0.07439225896573523
|
||||
1435.8551;43045852976083.58;2065.8886671006635;0.06459704011997243;1.9495838417799145e-49;1.9495800409101685e-49;0.8688928098276532;0.9999764740417292;0.06461596194868797
|
||||
1460.7596;43792471103109.68;2101.720920863462;0.05814424888571629;1.91634537407612e-49;1.916341701703565e-49;0.797405591981282;0.9999780378190586;0.05816048467709635
|
||||
1796.8059;53866885730990.22;2585.2197382518666;0.013792939378204224;1.557942291984506e-49;1.5579398648041022e-49;-0.06335890122963063;0.999990406188668;0.013792199198001514
|
||||
1949.1198;58433141577846.836;2804.366893039215;0.007115697941705056;1.4361969449478087e-49;1.4361948822891065e-49;-0.40161893087905093;0.999993071441983;0.007112866000115721
|
||||
2116.7024;63457141535049.93;3045.482444422683;0.003415755162475206;1.3224910134260172e-49;1.3224892644458497e-49;-0.7445110452339013;0.9999950185172854;0.0034120293780472827
|
||||
2118.0849;63498587842368.42;3047.4715665021085;0.0033950603648485824;1.3216278073165448e-49;1.3216260606187923e-49;-0.7472253862910643;0.9999950315103923;0.003391330914960017
|
||||
3157.9801;94673861649408.58;4543.658548497978;3.25065751600302e-05;8.864273407224077e-50;8.86426554969674e-50;-2.4076955746450195;0.9999989945464602;3.008571643798861e-05
|
||||
3158.2;94680454085560.0;4543.974937608478;3.247422020292905e-05;8.86365620320842e-50;8.863648346775255e-50;-2.4079850434553065;0.9999989948264626;3.0053744716553865e-05
|
||||
3196.3013;95822702323559.55;4598.794566602938;2.7325992790530578e-05;8.757997570808744e-50;8.757989900563317e-50;-2.457838420155436;0.9999990419046372;2.4971123016701774e-05
|
||||
3203.525;96039263401445.0;4609.187927301057;2.6445844155637168e-05;8.738248966676656e-50;8.738241330983828e-50;-2.46722317118872;0.9999990505171656;2.4103232996193238e-05
|
||||
3205.8945;96110299224368.1;4612.597131472631;2.6163334148308483e-05;8.731790463152432e-50;8.73178283874262e-50;-2.4702969250885336;0.9999990533211311;2.3824731481262285e-05
|
||||
3206.0465;96114856069729.7;4612.815826992394;2.614531446228655e-05;8.731376485329465e-50;8.73136886164259e-50;-2.4704940244094327;0.9999990535006481;2.3806968722799763e-05
|
||||
3503.6073;105035504433374.34;5040.942233684412;6.761953761967329e-06;7.989822095921775e-50;7.989815712201164e-50;-2.839464520033281;0.9999993363516461;4.877543319622543e-06
|
||||
3504.0269;105048083724912.02;5041.545948421863;6.749038599799136e-06;7.988865331191616e-50;7.988858948999787e-50;-2.8399623661755506;0.9999993366694707;4.865200383458269e-06
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -461.245698 a.u.; -289434.442969188 kcal/mol; -1210993.7093830826 kJ/mol
|
||||
H(Gaussian) = -461.088659 a.u.; -289335.900054454 kcal/mol; -1210581.4058278354 kJ/mol
|
||||
S(Gaussian) = 0.00018679343305083937 a.u.; 0.117214 cal/mol*K; 0.490423376 J/mol*K
|
||||
G(Gaussian) = -461.144352 a.u.; -289370.847746112 kcal/mol; -1210727.6269697326 kJ/mol
|
||||
S(korrigiert) = 0.00017826781480853753 a.u.; 0.11186412339924615 cal/mol*K; 0.000745872537158921 J/mol*K
|
||||
G(korrigiert) = -461.1418095489852 a.u.; -289369.2523428455 kcal/mol; -1210720.9518024656 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.002542451014846847 a.u.; -1.5954032664885744 kcal/mol; -6.675167266977951 kJ/mol
|
||||
#############################################################################################################
|
||||
Binary file not shown.
Binary file not shown.
@ -0,0 +1,29 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
604.8515;18132991790998.7;870.2520603428833;1.8467241598564796;4.628111035679474e-49;4.628089616366847e-49;4.462922027328076;0.9992534127100959;1.848677379932208
|
||||
643.0188;19277218659221.043;925.1666492340823;1.5953143843267663;4.353402889771314e-49;4.3533839377371e-49;4.208539686406141;0.999415410030889;1.596842049625389
|
||||
783.2107;23480066088490.06;1126.8728363203065;0.9263291210809579;3.574159421082071e-49;3.574146646512162e-49;3.388626565880032;0.9997343130947408;0.9269833212688942
|
||||
852.7506;25564819843497.48;1226.9258927333901;0.7046289872367508;3.2826947317272872e-49;3.28268395567796e-49;3.0349935882412407;0.9998109269002736;0.7050695964953554
|
||||
883.2958;26480541902307.637;1270.8739084588785;0.6243223749430121;3.169176058685305e-49;3.169166015040244e-49;2.8886894866483215;0.9998357505212943;0.6246942960607081
|
||||
892.8108;26765794426094.637;1284.563960238799;0.6011643587506691;3.1354010302040295e-49;3.1353911994952323e-49;2.844147048367037;0.9998426401569983;0.6015173141545626
|
||||
917.3814;27502402482948.12;1319.9158032512755;0.5451343173316289;3.0514243062888383e-49;3.0514149951269538e-49;2.731285023073439;0.9998588311214354;0.5454429337751318
|
||||
932.6418;27959897765554.438;1341.8722579209862;0.512911106381709;3.0014952172391194e-49;3.00148620829262e-49;2.6627000906059983;0.999867845152638;0.5131952114167796
|
||||
1060.5526;31794567079229.08;1525.9085664034922;0.30629893048548945;2.6394918103046314e-49;2.639484843406004e-49;2.128400282858328;0.9999209618400999;0.3064429460235324
|
||||
1137.4489;34099860158039.625;1636.5459104585943;0.223782351070629;2.461051131261618e-49;2.4610450745038532e-49;1.837405593044913;0.9999402625781456;0.22387874476294886
|
||||
1170.381;35087139678649.805;1683.9281652375241;0.1954672275028362;2.3918022439678045e-49;2.3917965232635128e-49;1.7187534755822678;0.9999467072902279;0.19554840755475486
|
||||
1258.3565;37724578817527.7;1810.5061106252688;0.13586103852429238;2.2245841318396518e-49;2.2245791830761008e-49;1.417451727068157;0.99996011882986;0.135912149860592
|
||||
1418.3235;42520268830416.3;2040.6644409540681;0.06955543718160737;1.9736822396986892e-49;1.9736783442847942e-49;0.9199640559200334;0.9999752891278809;0.06957645152023396
|
||||
1480.1688;44374344280691.04;2129.6466121936596;0.053557754870268134;1.8912166653541698e-49;1.8912130886604586e-49;0.7425324157538538;0.9999791672803311;0.0535721080862373
|
||||
1611.4737;48310766152535.46;2318.5663053053017;0.030621744993807893;1.7371179573686394e-49;1.7371149397950836e-49;0.3891998705950775;0.9999851713821903;0.030627062211787338
|
||||
3287.2645;98549710455114.11;4729.671173861714;1.8088045977345426e-05;8.515651545828706e-50;8.515644294202756e-50;-2.5744955712199755;0.9999991436308195;1.588331182488319e-05
|
||||
3307.7847;99164890574779.27;4759.195356787024;1.647891457062002e-05;8.462823780814039e-50;8.462816618881467e-50;-2.600365546810999;0.9999991646841907;1.4306774354311987e-05
|
||||
3328.0862;99773514233387.97;4788.404877145411;1.50273441422668e-05;8.411200112837471e-50;8.411193038014688e-50;-2.625802355539028;0.9999991848803164;1.2886988707836675e-05
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -245.792417 a.u.; -154236.216422002 kcal/mol; -645324.3295096564 kJ/mol
|
||||
H(Gaussian) = -245.729636 a.u.; -154196.820967816 kcal/mol; -645159.4989293421 kJ/mol
|
||||
S(Gaussian) = 0.00010309702217986762 a.u.; 0.06469400000000002 cal/mol*K; 0.2706796960000001 J/mol*K
|
||||
G(Gaussian) = -245.760375 a.u.; -154216.10987475 kcal/mol; -645240.203715954 kJ/mol
|
||||
S(korrigiert) = 0.00010309942179774121 a.u.; 0.06469550577461339 cal/mol*K; 0.0004313679808017492 J/mol*K
|
||||
G(korrigiert) = -245.760375092609 a.u.; -154216.1099328627 kcal/mol; -645240.2039590975 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = 9.260898536922468e-08 a.u.; 5.8112695114687085e-05 kcal/mol; 0.0002431435277685523 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,47 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
111.4208;3340311550432.64;160.31072216081523;13.57279546433548;2.5123853913248544e-48;2.5123222721071072e-48;11.49545143567948;0.6064884713266572;12.755336640038617
|
||||
129.2893;3875995704009.9395;186.01967541667523;12.370241644356934;2.1651597634895414e-48;2.1651128853365142e-48;10.877129415788348;0.7364366328397411;11.97671195784724
|
||||
219.2441;6572772764099.78;315.44541055617975;8.222821473208596;1.2768051236486105e-48;1.276788821543519e-48;8.681608399829553;0.9585153516804295;8.241854087513083
|
||||
245.4464;7358297956325.12;353.144921197589;7.376518141199767;1.1405015115712771e-48;1.1404885042826464e-48;8.212295252209366;0.973185544476176;7.398929049370764
|
||||
290.9184;8721514221342.72;418.5694124783605;6.1445920701175;9.622354248123472e-49;9.622261659313116e-49;7.505726549418653;0.9862312661449936;6.163333168503869
|
||||
406.1972;12177485702071.76;584.430972239484;3.9335225180174063;6.891529291923439e-49;6.891481799074756e-49;6.118079749143559;0.9963401781780035;3.941517608243282
|
||||
607.0492;18198877179493.363;873.4140810256719;1.8312582913504727;4.611355886964818e-49;4.61133462245976e-49;4.447844459939093;0.9992641577068211;1.8331836861170672
|
||||
624.4694;18721121637178.52;898.4780263768614;1.713042840410784;4.48271749119698e-49;4.482697396530952e-49;4.330227326188961;0.9993428419116074;1.7147627443644287
|
||||
660.6255;19805054246247.9;950.4989282328761;1.490847331426268;4.237377912444014e-49;4.2373599571485246e-49;4.096240959322896;0.9994752520970795;1.492214506268789
|
||||
716.2759;21473411266716.22;1030.56796213443;1.2023589192177555;3.908158716630398e-49;3.9081434429855354e-49;3.760014594724295;0.9996202360960825;1.2033302245219626
|
||||
816.4971;24477967255887.184;1174.7648530903691;0.812909737354064;3.428450513905417e-49;3.4284387596727906e-49;3.215597616246946;0.9997750511855116;0.8134502191440067
|
||||
904.6383;27120373955794.137;1301.5812053703817;0.5735323259298746;3.0944078999278316e-49;3.0943983245972108e-49;2.7894362933851005;0.9998507084332041;0.5738631417050453
|
||||
938.5128;28135905917646.242;1350.319372371844;0.5010110239812359;2.9827189379806892e-49;2.9827100413949628e-49;2.6366124999590816;0.9998711206835068;0.5012862588397617
|
||||
1029.3514;30859178635174.12;1481.0167068558671;0.3476150844801331;2.7194988048758503e-49;2.7194914092222128e-49;2.252539071404661;0.9999109350804931;0.34778474638169526
|
||||
1049.628;31467055810562.395;1510.1904014350298;0.3201920890324336;2.6669638215608612e-49;2.6669567088838047e-49;2.1714450222521764;0.9999176198475382;0.32034459553131756
|
||||
1076.2921;32266425418498.176;1548.5543435963516;0.28730570116635684;2.6008923619315645e-49;2.60088559730808e-49;2.067157329615691;0.9999254844301787;0.2874383278246481
|
||||
1095.105;32830421971809.004;1575.6220866473727;0.266100161783995;2.5562114154325687e-49;2.5562048812324713e-49;1.9951199880642287;0.9999304740780091;0.2662203734815577
|
||||
1159.3264;34755731108029.12;1668.0229580482114;0.20455956218117372;2.414608950591726e-49;2.4146031202694197e-49;1.7582060462065665;0.9999446454841637;0.20464556353007765
|
||||
1221.9779;36633975826267.82;1758.165078814337;0.15797823787216625;2.2908105802054877e-49;2.2908053324043948e-49;1.5394060909459473;0.9999551536484795;0.15804018987126536
|
||||
1309.0936;39245638809606.875;1883.5059557291042;0.1099869018386573;2.138364974129645e-49;2.1383604015346602e-49;1.2531240705225275;0.9999659511526882;0.11002582434157031
|
||||
1439.5764;43157414743479.12;2071.242822611816;0.06359003243757483;1.944544174312168e-49;1.944540393067475e-49;0.8581325566399206;0.9999767163525618;0.06360853228558301
|
||||
1462.9116;43856986440071.27;2104.817189011689;0.05761730969008249;1.9135263553158535e-49;1.913522693739747e-49;0.7912856906434765;0.9999781667602695;0.05763332804772652
|
||||
1466.7497;43972049783376.266;2110.3393947643453;0.05668911572595956;1.9085191577658293e-49;1.908515515327405e-49;0.7803931365129873;0.9999783943874119;0.056704751794661154
|
||||
1512.5548;45345252135169.836;2176.243145766387;0.046682972641281816;1.850722963622398e-49;1.850719538453249e-49;0.6525540126964111;0.9999808949917236;0.0466945478125165
|
||||
1521.915;45625863871707.0;2189.710473424864;0.04486284292097479;1.839340503311475e-49;1.839337120144211e-49;0.6269071455810913;0.9999813606692388;0.044873691837249735
|
||||
1529.0751;45840518269559.586;2200.0123273133995;0.043517759533806544;1.8307275437925074e-49;1.8307241922353035e-49;0.6073947888908234;0.9999817073430104;0.04352807434288889
|
||||
1542.6895;46248667713579.1;2219.600539709884;0.04106857870378006;1.814571177218282e-49;1.8145678845556996e-49;0.5705442312707754;0.9999823445724972;0.041077926822778436
|
||||
1549.3029;46446932457752.82;2229.1158091204275;0.039928243954411746;1.806825445235585e-49;1.8068221806232943e-49;0.5527607129861547;0.9999826441004792;0.03993714462321526
|
||||
1677.9089;50302443343107.62;2414.1523618485876;0.023031961568729907;1.668338431304157e-49;1.6683356479556791e-49;0.22125234288981976;0.9999873840194632;0.023034462313202653
|
||||
3064.145;91860756121841.0;4408.649890823358;4.969894481985052e-05;9.135729223314443e-50;9.135720877167224e-50;-2.2822975902575395;0.9999988656103495;4.710987367602355e-05
|
||||
3071.1183;92069810396578.14;4418.682979428395;4.8156777806605654e-05;9.114985580650812e-50;9.114977272362171e-50;-2.291747689540456;0.999998875878308;4.558052038223081e-05
|
||||
3128.3865;93786667840901.7;4501.079681829114;3.716694310118922e-05;8.948126780681616e-50;8.948118773791493e-50;-2.36855453532274;0.999998955958086;3.4694034086791966e-05
|
||||
3137.5163;94060372359206.53;4514.215513120791;3.566234128723219e-05;8.922088793920476e-50;8.922080833560734e-50;-2.3806691321708677;0.9999989680572865;3.320559032153362e-05
|
||||
3156.2134;94620897315853.72;4541.116644716624;3.27676858445768e-05;8.869235211083265e-50;8.869227344756918e-50;-2.405369219663043;0.9999989922933489;3.034374626329888e-05
|
||||
3178.5675;95291056374391.5;4573.279417863605;2.961238150054169e-05;8.806860015076865e-50;8.806852259005364e-50;-2.4347091072968925;0.999999020343509;2.7227173909821703e-05
|
||||
3300.4126;98943880576817.08;4748.588480199872;1.703990213132957e-05;8.481727109202296e-50;8.481719915238923e-50;-2.5910900012005693;0.9999991571958058;1.4856106249435656e-05
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -324.332355 a.u.; -203520.49875663 kcal/mol; -851529.7667977399 kJ/mol
|
||||
H(Gaussian) = -324.209803 a.u.; -203443.596641318 kcal/mol; -851208.0083472745 kJ/mol
|
||||
S(Gaussian) = 0.00012997644644035278 a.u.; 0.08156100000000001 cal/mol*K; 0.3412512240000001 J/mol*K
|
||||
G(Gaussian) = -324.248556 a.u.; -203467.91438133598 kcal/mol; -851309.7537715097 kJ/mol
|
||||
S(korrigiert) = 0.000129544210108362 a.u.; 0.08128976910825779 cal/mol*K; 0.0005420129750933866 J/mol*K
|
||||
G(korrigiert) = -324.2484266062438 a.u.; -203467.83318597762 kcal/mol; -851309.4140501304 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.00012939375619680504 a.u.; -0.0811953583615832 kcal/mol; -0.3397213793359697 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,88 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
19.1985;575556550491.3;27.622539053788984;28.097070352716273;1.458093029193574e-47;1.4578804566604486e-47;18.80531940184437;0.0013566867729751181;18.8179253974572
|
||||
24.1548;724142686449.8401;34.75359566301858;26.189390590974508;1.1589083337876046e-47;1.1587740424981216e-47;17.850737613970953;0.003392640744021757;17.879027667810995
|
||||
42.255;1266773031279.0;60.795915707886216;21.549327619466105;6.624825232747091e-48;6.624386378726759e-48;15.5260704251321;0.03089465935899885;15.712156904382688
|
||||
60.0399;1799950919907.42;86.3845864278764;18.643217813910816;4.662432652448261e-48;4.662215279800728e-48;14.06578137836254;0.1150012353021379;14.592192222967608
|
||||
98.1401;2942166180736.58;141.20263275739023;14.605875802916156;2.852371153175188e-48;2.852289795283862e-48;12.02306134238273;0.481234681700739;13.266001237189599
|
||||
121.6398;3646669463262.8394;175.01367950595517;12.862117898485202;2.301319060124469e-48;2.3012661006490707e-48;11.130664664657981;0.686450339673143;12.31922132514684
|
||||
130.8036;3921393275924.8794;188.1984295323172;12.27654093527187;2.1400939286818434e-48;2.14004812964175e-48;10.828722164736815;0.7453771881850625;11.907893248919788
|
||||
182.8325;5481180457728.5;263.0568987968786;9.62013167540897;1.5310844090067594e-48;1.5310609671709988e-48;9.436609811661823;0.9178585843823182;9.605056929723984
|
||||
188.1117;5639446892155.86;270.6525395069738;9.398643111447429;1.4881157855132262e-48;1.4880936409568517e-48;9.318274669947245;0.9260447923451436;9.392699446667384
|
||||
293.5001;8798911640224.578;422.28392710581403;6.08218423782262;9.537713622916257e-49;9.537622655802723e-49;7.468997311222976;0.9867030070791313;6.100624681442193
|
||||
373.9359;11210316259544.22;538.0138553201413;4.450045843001827;7.48609561718274e-49;7.48603957597468e-49;6.462104131620377;0.9949114297741858;4.460284342901894
|
||||
403.7537;12104231414959.459;580.9152978806574;3.9703645360917403;6.933236530333428e-49;6.93318846089792e-49;6.143162975840235;0.9962511094855546;3.9785101195523156
|
||||
406.79;12195257398982.0;585.283884766561;3.9246379788251087;6.881486521540066e-49;6.88143916700919e-49;6.1120172315791415;0.9963613874280426;3.9325970044738185
|
||||
417.5139;12516751833016.62;600.7132853217568;3.7674418795625506;6.704734625834693e-49;6.70468967266969e-49;6.00384435199086;0.9967198827598105;3.774777541868365
|
||||
431.1544;12925683735351.52;620.3390500410426;3.576793273003286;6.4926158751882934e-49;6.492573721401079e-49;5.870197638736001;0.9971145486058776;3.583410779827676
|
||||
473.8045;14204301566646.1;681.703430221682;3.0415849143748677;5.9081750006538206e-49;5.908140094328215e-49;5.478057045327534;0.9980196481120053;3.0464099865594463
|
||||
498.3099;14938954976673.422;716.9614643664705;2.771271562308062;5.617628512091136e-49;5.617596954518314e-49;5.26842128326611;0.9983808086972583;2.7753149254178813
|
||||
515.6385;15458453335443.3;741.8936168912765;2.5946870064935856;5.428841915600335e-49;5.4288124434357895e-49;5.126313145465289;0.9985874469836021;2.5982630626325816
|
||||
537.8443;16124166471828.94;773.8430180278563;2.384585429087309;5.2047031122153445e-49;5.204676023421848e-49;4.951033117374225;0.9988064103632095;2.387648714451413
|
||||
543.5168;16294223743629.44;782.004533395339;2.3336606401533104;5.150383395871633e-49;5.150356869559129e-49;4.9074180112380175;0.9988554079241166;2.3366065424455003
|
||||
606.9874;18197024462102.92;873.3251640314523;1.8316914692914563;4.611825388957469e-49;4.611804120122139e-49;4.448267699377574;0.9992638582046038;1.8336176404152629
|
||||
633.8256;19001613456732.48;911.9395988900818;1.6526452200024908;4.416545974314202e-49;4.4165264685220065e-49;4.268403691508308;0.9993807701494679;1.6542649757298293
|
||||
635.731;19058735911679.8;914.68106233322;1.6406009512802024;4.403308792708368e-49;4.4032894036654204e-49;4.255925146758089;0.9993881560910916;1.6422011214590264
|
||||
671.3528;20126650609718.242;965.9332206615405;1.4304785403370492;4.1696704059285715e-49;4.169653019849772e-49;4.029278363980198;0.9995079796705486;1.4317572026824563
|
||||
673.3837;20187535460013.457;968.8552517871146;1.419318858376158;4.157094836268362e-49;4.157077554902725e-49;4.016721496664072;0.9995138856590154;1.420581493047941
|
||||
737.1644;22099632742609.523;1060.6220500592717;1.1086595178041685;3.7974160202219244e-49;3.797401599908254e-49;3.6405140943896783;0.9996614712640852;1.1095166233335
|
||||
752.7145;22565813012724.1;1082.9953211242155;1.0435225182984762;3.718966357227452e-49;3.718952526568121e-49;3.553732466666086;0.9996885820775604;1.044304242665484
|
||||
755.1867;22639927704190.86;1086.5522886502604;1.0335129975695183;3.7067918464364946e-49;3.7067781061816336e-49;3.540101052020779;0.9996926387150553;1.0342834256947615
|
||||
759.1276;22758072913964.082;1092.2224016360187;1.0177481332675737;3.687548578259153e-49;3.687534980294779e-49;3.5184633964833463;0.999698969764602;1.018500924171923
|
||||
790.0096;23683891982759.68;1136.6550005921406;0.901988363306209;3.543399855010981e-49;3.543387299372939e-49;3.352694539766149;0.9997433394950187;0.90261736279102
|
||||
848.1614;25427239088672.117;1220.323014580115;0.7175244120390478;3.3004566136790515e-49;3.300445720701144e-49;3.0574265285499846;0.9998068022464703;0.7179764758714371
|
||||
852.1304;25546226715252.32;1226.033557461303;0.7063585624009213;3.2850839520539147e-49;3.2850731603127944e-49;3.0380181866594453;0.9998103759566219;0.7068007011266546
|
||||
910.29;27289807659281.996;1309.7127939825282;0.5607655027170607;3.0751957091666215e-49;3.0751862523670534e-49;2.7635451560153372;0.9998543811266245;0.5610862690084685
|
||||
915.6719;27451152962253.02;1317.4561980470953;0.5488635227237437;3.0571211173972723e-49;3.057111771436318e-49;2.7390389954232583;0.999857774103365;0.5491750223941365
|
||||
950.7832;28503763255310.56;1367.973855962;0.47699531940378775;2.9442252472459372e-49;2.9442165788091527e-49;2.582612349311728;0.9998776452422312;0.47725295166543596
|
||||
951.3539;28520872410888.617;1368.7949713115324;0.47590586087876685;2.9424590597644927e-49;2.9424504017246503e-49;2.5801177762532648;0.9998779385359763;0.4761627040657736
|
||||
962.119;28843601989850.203;1384.283649862875;0.4558004753689359;2.9095360367036544e-49;2.9095275713283358e-49;2.533340977094942;0.9998833098617694;0.4560429038572619
|
||||
963.0051;28870166599553.58;1385.558558415916;0.45418264123635066;2.9068588547426004e-49;2.9068504049387617e-49;2.529514014565359;0.9998837387047804;0.4544239219498237
|
||||
1015.7352;30450975228512.156;1461.425904644017;0.36729333148031246;2.755954408291928e-49;2.7559468130281598e-49;2.307897134182056;0.9999060628911649;0.36747562619093266
|
||||
1019.617;30567348664858.6;1467.0109853586043;0.3615759618244475;2.745462170694764e-49;2.7454546331529274e-49;2.2920400127013503;0.9999074851288772;0.3617545584573217
|
||||
1040.3119;31187766158765.016;1496.78652425301;0.33252069353449143;2.6908467567248664e-49;2.690839516088082e-49;2.208507418418698;0.9999146293364585;0.3326808477659899
|
||||
1056.012;31658443315749.598;1519.3756132650888;0.31200086365369234;2.6508409962171675e-49;2.6508339692778077e-49;2.1462369074052265;0.9999195937764034;0.3121483476471552
|
||||
1057.1937;31693869790511.46;1521.0758270526173;0.3105070927860282;2.6478779641775044e-49;2.6478709529383563e-49;2.1415875193731666;0.9999199526482009;0.31065366592510774
|
||||
1112.324;33346634605239.203;1600.3965481921389;0.24802880409316852;2.5166407468482954e-49;2.5166344133835856e-49;1.930262469871906;0.9999346799663905;0.24813868765275618
|
||||
1115.697;33447754601322.594;1605.249574430044;0.24463122350785693;2.5090323825351182e-49;2.5090260873074165e-49;1.9176753102877104;0.9999354662486762;0.24473919131890687
|
||||
1146.1538;34360826494804.04;1649.070401445355;0.21593205061638746;2.4423597444752036e-49;2.442353779368651e-49;1.8057116908061175;0.9999420566980339;0.21602416769813845
|
||||
1195.3002;35834198500589.16;1719.7815691591416;0.17639054602273035;2.341938788345625e-49;2.3419333036811813e-49;1.6311695615635822;0.999951014137796;0.17646180962712296
|
||||
1195.4275;35838014858579.5;1719.9647266569434;0.17629790980154483;2.341689397389037e-49;2.341683913892644e-49;1.6307268420036027;0.9999510349992835;0.1763691259152522
|
||||
1213.2302;36371726377783.164;1745.579007773327;0.1637990883267865;2.3073279103151922e-49;2.3073225865653902e-49;1.56927298814545;0.9999538462380336;0.16386395623460867
|
||||
1216.5065;36469947380797.695;1750.2929033746461;0.16159491082417646;2.30111380588372e-49;2.301108510771157e-49;1.558061709481033;0.9999543414163712;0.1616586715202878
|
||||
1238.8284;37139141107620.72;1782.4093476023086;0.14732858449143926;2.2596510558664003e-49;2.2596459498550438e-49;1.4824719727470455;0.9999575442077492;0.14738526906175609
|
||||
1343.4863;40276706016632.54;1932.989701798602;0.09525571908972347;2.0836237050554838e-49;2.0836193635767854e-49;1.1453156569790357;0.9999693059850014;0.09528794964520643
|
||||
1349.5041;40457115122007.78;1941.6480300803894;0.09288456924512324;2.074332269236739e-49;2.074327966391301e-49;1.1267361493207668;0.9999698498086786;0.09291574006806042
|
||||
1379.5405;41357583740554.9;1984.8639913291966;0.08188661937968401;2.0291683369189114e-49;2.0291642194031274e-49;1.035222614929394;0.9999723910309419;0.0819129400036871
|
||||
1380.9915;41401083626210.7;1986.9516702711476;0.08138892434056409;2.0270363011628118e-49;2.0270321922949744e-49;1.0308523755865293;0.9999725068793637;0.08141502805376899
|
||||
1429.3551;42850987878383.58;2056.5365560581536;0.06639361510537715;1.958449584779376e-49;1.9584457492621117e-49;0.8877548298325211;0.9999760431864315;0.06641329230287076
|
||||
1492.6341;44748044573361.78;2147.58151523646;0.050801393900356984;1.8754227188681293e-49;1.875419201664351e-49;0.7076690121944131;0.9999798545109606;0.05081462681976166
|
||||
1495.174;44824188859769.2;2151.2358885959784;0.05025708739026631;1.872236878180923e-49;1.8722333729165573e-49;0.700601043045094;0.9999799910469733;0.050270100091926194
|
||||
1538.1971;46113988949747.18;2213.1369360718263;0.04186138523235628;1.819870744846212e-49;1.819867432922711e-49;0.5826678888180499;0.9999821374157833;0.0418710454340715
|
||||
1549.8061;46462018014239.38;2229.8398063937493;0.039842763418619614;1.8062387947094046e-49;1.806235532216714e-49;0.5514107109079466;0.9999826666299679;0.03985163061514999
|
||||
1627.828;48801055732122.4;2342.096648324151;0.02855155819884221;1.719665653924913e-49;1.7196626966800373e-49;0.34722252844653917;0.9999857583680779;0.028556096593504738
|
||||
1637.3301;49085921523638.58;2355.7681397606175;0.027412676855627045;1.7096857268410833e-49;1.7096828038207965e-49;0.32302632097220246;0.9999860860969132;0.02741678999522242
|
||||
1657.1856;49681174438620.484;2384.3359614228575;0.025175309985241104;1.6892011987657163e-49;1.6891983453698464e-49;0.2729162286013703;0.9999867410345729;0.025178594773515924
|
||||
1662.1069;49828711300976.016;2391.4166605110886;0.0246491812503038;1.6841996757833587e-49;1.6841968392595882e-49;0.2605890031763419;0.9999868973693186;0.024652272682653544
|
||||
1985.3876;59520422868672.086;2856.54850732653;0.00607360335079956;1.409961411110497e-49;1.4099594231221193e-49;-0.47826219021149746;0.9999935640007557;0.006070486165998193
|
||||
2050.1269;61461258256292.03;2949.6945261595097;0.004575060055670999;1.3654373795579594e-49;1.3654355151412675e-49;-0.6116564623656001;0.9999943392423112;0.00457157171834236
|
||||
3210.4244;96246102209917.52;4619.114689597472;2.5631582757917235e-05;8.719469930820621e-50;8.719462327911662e-50;-2.476166867003804;0.9999990586528735;2.3300626064784325e-05
|
||||
3211.4212;96275985522130.97;4620.548871795499;2.5516023851115454e-05;8.716763475614108e-50;8.716755877424182e-50;-2.47745743006704;0.9999990598210755;2.318674659941452e-05
|
||||
3217.9424;96471486179841.92;4629.93148510787;2.477271680941757e-05;8.69909884681989e-50;8.699091279394399e-50;-2.485890597833601;0.99999906741907;2.2454399541160514e-05
|
||||
3220.8006;96557172860187.47;4634.043824151208;2.445376486877708e-05;8.691379100268684e-50;8.691371546268183e-50;-2.4895814156779177;0.9999990707250235;2.2140236432895636e-05
|
||||
3226.7749;96736277868370.42;4642.639565228327;2.3800228709939868e-05;8.675287210450545e-50;8.675279684396256e-50;-2.4972855132486327;0.9999990775880532;2.1496680764272782e-05
|
||||
3230.2323;96839928112799.34;4647.614025031155;2.3429995860760015e-05;8.666001829333708e-50;8.665994319381444e-50;-2.5017374548472766;0.9999990815308379;2.113220563718627e-05
|
||||
3233.6641;96942810888535.78;4652.551651904337;2.3068176987966678e-05;8.656804836647328e-50;8.656797342626818e-50;-2.506151722719058;0.9999990854236176;2.077608871403493e-05
|
||||
3237.2742;97051038963798.36;4657.7458143773465;2.2693564136976954e-05;8.647151057198934e-50;8.647143579883258e-50;-2.5107902816565586;0.9999990894964147;2.0407459921007694e-05
|
||||
3239.2556;97110439841426.48;4660.596625580367;2.2490539809961833e-05;8.641861735447129e-50;8.641854267276155e-50;-2.513333952226388;0.9999990917221305;2.0207713774904082e-05
|
||||
3244.3354;97262728414241.33;4667.905372299404;2.197826328474705e-05;8.628330788787383e-50;8.628323343984588e-50;-2.519848168204743;0.9999990973973032;1.9703821694943577e-05
|
||||
3270.207;98038339469880.6;4705.129076306696;1.9544084837857108e-05;8.5600694454427e-50;8.560062117970082e-50;-2.5528678375169434;0.9999991256231615;1.731189924011394e-05
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -707.27553 a.u.; -443819.63872817997 kcal/mol; -1856941.368438705 kJ/mol
|
||||
H(Gaussian) = -707.046206 a.u.; -443675.73654223594 kcal/mol; -1856339.2816927154 kJ/mol
|
||||
S(Gaussian) = 0.00020119488897317318 a.u.; 0.126251 cal/mol*K; 0.528234184 J/mol*K
|
||||
G(Gaussian) = -707.106201 a.u.; -443713.383764706 kcal/mol; -1856496.7976715302 kJ/mol
|
||||
S(korrigiert) = 0.00018989894538639897 a.u.; 0.11916272762363767 cal/mol*K; 0.0007945371874966933 J/mol*K
|
||||
G(korrigiert) = -707.102824370567 a.u.; -443711.264909477 kcal/mol; -1856487.9323812518 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.0033766294330916935 a.u.; -2.1188552290550433 kcal/mol; -8.865290278336033 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,88 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
18.7123;560980641183.34;26.92300114780923;28.31019538514648;1.4959785286134166e-47;1.4957547669118795e-47;18.91194049123439;0.0012245500631947576;18.92344912485865
|
||||
38.0704;1141321879304.32;54.77517049734969;22.41369430760995;7.353008904811306e-48;7.352468277164161e-48;15.959576825689053;0.0205741230873558;16.09236463318235
|
||||
49.0116;1469330803451.28;70.51721931862824;20.320978091412794;5.711545638373943e-48;5.71121943946915e-48;14.909452234575353;0.05455467114594857;15.204676248092918
|
||||
94.9568;2846733247581.44;136.6225442832945;14.875129500466434;2.947993089591565e-48;2.947906185520928e-48;12.160137037815506;0.4484358434466125;13.377636972755571
|
||||
118.2272;3544362289045.76;170.10367733000604;13.092218224262451;2.36774608727711e-48;2.3676900263891516e-48;11.248959418780128;0.6614476354419828;12.468178597174026
|
||||
145.389;4358652567616.2;209.18370343992117;11.42936343998086;1.925400066096667e-48;1.9253629951562858e-48;10.3892482251764;0.817122260739777;11.239149520927258
|
||||
157.2494;4714218414502.52;226.248284641242;10.805546727183426;1.7801784312673267e-48;1.7801467414789898e-48;10.063245534722077;0.8594406046826074;10.70120932042768
|
||||
181.6532;5445825933156.56;261.36013809650444;9.670597054322132;1.5410242715775355e-48;1.5410005243854298e-48;9.463510914552872;0.9158858362237635;9.653178176845792
|
||||
260.7248;7816332865355.841;375.12727402095595;6.932432682513903;1.0736684435455633e-48;1.073656916030064e-48;7.961257509754976;0.9788177321002873;6.9542255256263985
|
||||
278.0987;8337189283960.46;400.12460356579663;6.465605079341008;1.006592228621451e-48;1.0065820964442935e-48;7.693076335842444;0.9835561568181072;6.485789424193198
|
||||
341.7804;10246318621222.318;491.7489619928441;5.036733924892137;8.190405014732512e-49;8.190337932547638e-49;6.835900310402413;0.992724877832039;5.049823080147213
|
||||
396.8827;11898244017067.66;571.0293971155671;4.07589228726075;7.053267633225847e-49;7.053217884992427e-49;6.214517855721759;0.9959857496816532;4.084477265629769
|
||||
412.4297;12364331351520.26;593.3982079429369;3.841143094098652;6.787386800943975e-49;6.7873407326370725e-49;6.054778375643404;0.9965556930703897;3.8487675334385067
|
||||
415.4322;12454344037034.762;597.7181638514195;3.7974409132470988;6.738331554697212e-49;6.738286149891024e-49;6.024623640106168;0.9966538628912178;3.8048933720174807
|
||||
426.3081;12780395316430.98;613.3662599263786;3.643370579441852;6.566424382030938e-49;6.566381264384902e-49;5.917190120791478;0.9969814890408605;3.650234128646521
|
||||
467.8296;14025178570915.68;673.1068258727754;3.1113974003974745;5.983631437808303e-49;5.983595634177355e-49;5.530814416432575;0.9979167397770135;3.1164376756297973
|
||||
484.0193;14510533566643.94;696.4003446643022;2.9258476094902637;5.783488183420131e-49;5.783454734878013e-49;5.3893844118000604;0.9981813098409933;2.9303280196289756
|
||||
496.5493;14886173516517.941;714.4283371816331;2.789867063965679;5.637546769469382e-49;5.6375149877149755e-49;5.283135207758644;0.9983577597131944;2.7939616093572246
|
||||
533.9761;16008200753225.379;768.2775048071428;2.419937624595113;5.242406733367436e-49;5.242379250683153e-49;4.981039797970704;0.9987714895348117;2.423083965417521
|
||||
569.6968;17079080398673.441;819.671959101941;2.112129683179125;4.913701291805191e-49;4.9136771474634435e-49;4.7118488040846875;0.9990515536283875;2.11459537734656
|
||||
600.304;17996661170723.2;863.709179578912;1.8791309648036518;4.6631704971102696e-49;4.663148752052585e-49;4.494295392239196;0.9992305493791117;1.881143204696067
|
||||
631.6505;18936405599192.9;908.810094777995;1.6664991508091387;4.431754430808308e-49;4.431734790448014e-49;4.282694448157993;0.999372202057294;1.6681415928345313
|
||||
635.504;19051930622883.2;914.3544578398893;1.6420313665837387;4.404881640551883e-49;4.404862237655083e-49;4.257409815429055;0.9993872819637487;1.6436338561309694
|
||||
638.7371;19148856522479.18;919.0061978724337;1.6217719316742334;4.382585420664126e-49;4.3825662136933325e-49;4.236313918783131;0.9993995862953201;1.6233417385147546
|
||||
673.5489;20192488031419.62;969.092939286226;1.4184148061346036;4.156075233880247e-49;4.156057960990685e-49;4.015701746433307;0.9995143621652578;1.4196761469404944
|
||||
676.5783;20283307158646.14;973.4515985465614;1.4019349052732164;4.137466280099855e-49;4.137449161543463e-49;3.9970460142349644;0.9995229976340585;1.4031727794120723
|
||||
693.7185;20797157427507.3;998.1126837297661;1.3121219400782647;4.035238936394638e-49;4.03522265330707e-49;3.8930411730761447;0.9995684020100083;1.3132358596315574
|
||||
754.7995;22628319740217.098;1085.9951905893895;1.0350745662573388;3.708693371017447e-49;3.708679616661937e-49;3.5422330765956556;0.9996920077384107;1.0358467516771008
|
||||
756.3668;22675306212159.438;1088.2502003796858;1.0287676834134136;3.701008428843365e-49;3.700994731430669e-49;3.5336098488363796;0.9996945518530943;1.0295327828111331
|
||||
767.092;22996839619213.598;1103.6814713570902;0.9865928439219352;3.649262281574158e-49;3.649248964507556e-49;3.4750753773675345;0.9997112747433585;0.9873113316800521
|
||||
813.7096;24394400108219.68;1170.7542362394465;0.8218691236004397;3.44019525159502e-49;3.4401834166923655e-49;3.2298144397133064;0.9997719536159329;0.8224182468228107
|
||||
853.0625;25574170370262.5;1227.374650184799;0.7037607244515013;3.2814945002239382e-49;3.2814837320531187e-49;3.03347334197476;0.9998112032150233;0.7042005667036094
|
||||
854.8184;25626810927962.72;1229.9010150739596;0.69889190157896;3.274753915097386e-49;3.2747431911192997e-49;3.0249251874723857;0.9998127493977061;0.699327452712699
|
||||
915.2558;27438678598075.64;1316.8575190617432;0.5497749498480714;3.058510967204232e-49;3.0585016127435063e-49;2.740928537802071;0.9998575153248807;0.5500871556551876
|
||||
919.6738;27571126906020.04;1323.2140769980215;0.5401719330395012;3.0438182561004602e-49;3.0438089912990842e-49;2.720909773984641;0.9998602331946813;0.5404767278007676
|
||||
951.4033;28522353385631.14;1368.8660473554555;0.4758116701560251;2.9423062775767998e-49;2.9422976204360407e-49;2.579901915477352;0.999877963882245;0.47606844516097024
|
||||
952.8712;28566359920540.96;1370.9780417861173;0.4730210424329298;2.9377736488386716e-49;2.9377650183500143e-49;2.573492813756938;0.9998787140429157;0.47327580016204335
|
||||
961.3044;28819180896221.52;1383.1116145313013;0.45729268073069934;2.9120015492462987e-49;2.9119930695179687e-49;2.536862250194043;0.9998829138767515;0.45753616946961323
|
||||
962.7056;28861187815436.48;1385.1276419148035;0.4547288436352675;2.9077631854403705e-49;2.907754730378213e-49;2.5308071260256706;0.9998835939774409;0.45497051165064195
|
||||
1018.2194;30525449670928.516;1465.0001376058326;0.3636244364135781;2.7492305706385913e-49;2.74922301239064e-49;2.297742231639634;0.9999069761887148;0.3638043554223645
|
||||
1019.8949;30575679897266.418;1467.4108240753292;0.36116997580360954;2.7447140897530552e-49;2.7447065563182974e-49;2.2909071101619785;0.9999075859118166;0.3613483107013149
|
||||
1058.0316;31718989400567.277;1522.2813861053125;0.30945211974174475;2.6457809975593202e-49;2.645773997420754e-49;2.1382939571867072;0.9999202058984714;0.3095980505330016
|
||||
1060.6284;31796839506060.723;1526.017626406111;0.30620460639267477;2.6393031735688798e-49;2.639296207666023e-49;2.1281031697808297;0.9999209844303945;0.30634856474542443
|
||||
1116.9407;33485039789324.066;1607.0389929690555;0.24338990619797973;2.5062386052341747e-49;2.5062323240179702e-49;1.913043745185979;0.999935753180737;0.24349717614640493
|
||||
1117.4303;33499717628067.74;1607.7434227485032;0.24290292489412482;2.5051405014677722e-49;2.505134225754562e-49;1.9112218789868665;0.9999358656980355;0.2430099213656997
|
||||
1141.4197;34218901747262.258;1642.2590431551475;0.22016755382963996;2.4524895637400367e-49;2.4524835490497273e-49;1.8229182235096186;0.9999410894660211;0.22026197272742581
|
||||
1195.2228;35831878106964.24;1719.6702070984202;0.17644689318462486;2.3420904471511782e-49;2.3420849617763627e-49;1.6314387636700087;0.9999510014483183;0.17651818567898733
|
||||
1195.9477;35853610062244.66;1720.713183297607;0.17591985244293548;2.3406708354364355e-49;2.3406653567093e-49;1.6289181981637442;0.9999511201325546;0.17599087480947267
|
||||
1215.73;36446668496434.0;1749.175685801645;0.1621146837590069;2.3025835523490273e-49;2.30257825047022e-49;1.5607161079013017;0.9999542246593697;0.16217870521560307
|
||||
1221.2436;36611962066076.88;1757.1085780237963;0.15845899670853;2.292187981249018e-49;2.29218272713532e-49;1.5419049464351557;0.9999550456965309;0.15852118855758707
|
||||
1221.5297;36620539128300.266;1757.5202147882983;0.1582715127751201;2.291651117526887e-49;2.2916458658740778e-49;1.5409311568248076;0.9999550877956497;0.1583336110676006
|
||||
1351.7321;40523908881650.18;1944.8536459884988;0.09202141490583696;2.070913239463118e-49;2.070908950790354e-49;1.1198783738746387;0.9999700480927031;0.09205220118218649
|
||||
1352.8087;40556184537678.46;1946.4026433344015;0.09160714399690163;2.0692651533785103e-49;2.0692608715290956e-49;1.1165686527756367;0.9999701433220984;0.09163774594253074
|
||||
1381.5776;41418654462174.086;1987.7949429299194;0.081188732052215;2.0261763813319516e-49;2.0261722759495414e-49;1.029088413954462;0.9999725535015009;0.08121474857941159
|
||||
1382.0123;41431686440323.34;1988.420383340716;0.08104056445030498;2.025539065098974e-49;2.02553496229878e-49;1.0277805980824986;0.9999725880164992;0.08106651647248642
|
||||
1406.0167;42151320248204.86;2022.9575855420742;0.07325701823130557;1.9909577902576004e-49;1.99095382635257e-49;0.9561934824474719;0.9999744125521144;0.07327961032207
|
||||
1495.8091;44843228678776.77;2152.1496617841467;0.05012188123247156;1.8714419521162717e-49;1.871438449827846e-49;0.6988355793799328;0.9999800250067653;0.050134839284203314
|
||||
1496.6973;44869856244896.34;2153.4275917884484;0.04993339146352321;1.870331363661365e-49;1.8703278655284978e-49;0.6963678000753818;0.9999800723794677;0.04994627336311703
|
||||
1542.2039;46234109791818.625;2218.9018650756925;0.041153559760305804;1.815142538608081e-49;1.815139243871626e-49;0.5718530188619184;0.999982322325441;0.04116294129263241
|
||||
1549.2719;46446003101133.02;2229.0712067446866;0.039933515934594;1.8068615987273012e-49;1.806858333984363e-49;0.5528438951782721;0.9999826427113371;0.039942418668104746
|
||||
1637.8142;49100434476530.36;2356.4646562153375;0.027355867545400103;1.7091803832799126e-49;1.7091774619873233e-49;0.3217973677838366;0.9999861025399045;0.027359959534400125
|
||||
1640.0401;49167165279756.58;2359.667250672187;0.027096145447562295;1.7068606445033164e-49;1.7068577311350294e-49;0.3161512911862835;0.9999861778332084;0.02710014081599866
|
||||
1662.2632;49833397057094.56;2391.641542812003;0.024632650100967227;1.684041313130967e-49;1.6840384771405987e-49;0.260198089993907;0.9999869022966381;0.024635735467221257
|
||||
1663.6832;49875967586130.56;2393.6846193782135;0.0244829624224447;1.6826039369137605e-49;1.6826011057625156e-49;0.25664829044111886;0.9999869469558571;0.02448599288671978
|
||||
1862.6054;55839505115007.31;2679.891158335195;0.010369713258148755;1.5029055011315246e-49;1.5029032424099741e-49;-0.21287534249425322;0.9999916916848671;0.010367858467873707
|
||||
1991.6955;59709528953253.91;2865.6242275180757;0.005908445355294017;1.4054959214886426e-49;1.4054939460726338e-49;-0.4914493516733125;0.9999936451475464;0.005905284719877256
|
||||
3209.7979;96227320212423.81;4618.213289971604;2.570447939590051e-05;8.721171828597943e-50;8.721164222720768e-50;-2.4753555285336164;0.9999990579177167;2.337246659187786e-05
|
||||
3210.7057;96254535371761.06;4619.519420187665;2.5598918998164563e-05;8.718705990702552e-50;8.718698389125764e-50;-2.4765311084159567;0.9999990589827272;2.326843635956587e-05
|
||||
3218.948;96501633309418.39;4631.378328625462;2.466003037986085e-05;8.696381246597594e-50;8.696373683899494e-50;-2.487189511279737;0.9999990685838767;2.2343398998503365e-05
|
||||
3218.9957;96503063319443.05;4631.44695873265;2.4654697870025458e-05;8.696252381130187e-50;8.696244818656216e-50;-2.487251114336644;0.9999990686390835;2.233814643018749e-05
|
||||
3228.2495;96780485264227.1;4644.761199527294;2.3641615142157264e-05;8.671324512238858e-50;8.671316993058498e-50;-2.4991848737786166;0.9999990792722548;2.1340524521100896e-05
|
||||
3228.9649;96801932416672.42;4645.790507256495;2.356504369247473e-05;8.66940331899329e-50;8.669395803144415e-50;-2.5001060331846117;0.9999990800879579;2.1265144368262313e-05
|
||||
3236.1746;97018073785116.67;4656.1637249462165;2.2807021205271646e-05;8.650089219837778e-50;8.6500817374399e-50;-2.5093779715110114;0.9999990882582871;2.0519095841085923e-05
|
||||
3236.4018;97024885069762.44;4656.4906171968105;2.278353243009199e-05;8.649481971296899e-50;8.649474489949534e-50;-2.5096698231944923;0.9999990885142823;2.049598346329174e-05
|
||||
3240.3638;97143662841622.05;4662.191088573799;2.2377777842474668e-05;8.638906230520422e-50;8.638898767456784e-50;-2.514755952612793;0.9999990929640112;2.0096783393051643e-05
|
||||
3255.4611;97596268509238.38;4683.9128771956575;2.0896521092217026e-05;8.598843039768725e-50;8.59883564576492e-50;-2.5340799433074013;0.9999991096729419;1.864034254661838e-05
|
||||
3413.3759;102330435113896.22;4911.11853025039;1.0197336197844996e-05;8.201030253062029e-50;8.201023527377824e-50;-2.730997752843647;0.9999992633465813;8.185529854822981e-06
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -707.258799 a.u.; -443809.139925294 kcal/mol; -1856897.44144743 kJ/mol
|
||||
H(Gaussian) = -707.030266 a.u.; -443665.73409659596 kcal/mol; -1856297.4314601575 kJ/mol
|
||||
S(Gaussian) = 0.00019582601600622146 a.u.; 0.12288199999999999 cal/mol*K; 0.5141382879999999 J/mol*K
|
||||
G(Gaussian) = -707.088652 a.u.; -443702.371661912 kcal/mol; -1856450.7230334398 kJ/mol
|
||||
S(korrigiert) = 0.00018701397769771048 a.u.; 0.11735239308917951 cal/mol*K; 0.0007824664826872207 J/mol*K
|
||||
G(korrigiert) = -707.0860242174505 a.u.; -443700.7227125955 kcal/mol; -1856443.8238294995 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.0026277825495526486 a.u.; -1.6489493165281601 kcal/mol; -6.899203940294683 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,89 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
38.6214;1157840443740.12;55.5679417564917;22.294561141593576;7.248105718843137e-48;7.247580406553212e-48;15.89984443831021;0.021764832150262998;16.039024374005656
|
||||
42.5282;1274963361231.56;61.18899212893449;21.495930257442936;6.582267535652304e-48;6.581834301709811e-48;15.499280274670673;0.031675884761042335;15.689229468477274
|
||||
71.9685;2157561351357.3003;103.54729285582795;17.14912634776056;3.889646028605964e-48;3.8894947410282364e-48;13.31244821348483;0.2115234746988335;14.12399570374787
|
||||
114.1677;3422661540720.66;164.26292428737997;13.375229056847006;2.4519368456203316e-48;2.4518767271514493e-48;11.394207733918499;0.6294814644933397;12.64122393746807
|
||||
126.1311;3781315249924.38;181.47570047906677;12.569476621231908;2.2193732569503342e-48;2.2193240018669518e-48;10.979937697076581;0.7167925144167577;12.119307299285186
|
||||
148.8816;4463358081497.28;214.20880852100893;11.240078913631917;1.8802322799441187e-48;1.8801969278745543e-48;10.290564498499876;0.8308867215671512;11.07950341796969
|
||||
248.7103;7456147216691.74;357.84097584861183;7.278820113657583;1.1255343675341484e-48;1.1255216994006077e-48;8.157378481937306;0.9745305039364569;7.301196552560076
|
||||
300.7191;9015331815654.781;432.6705255082572;5.911475850904712;9.308753258763022e-49;9.308666606682412e-49;7.3679838916755696;0.9879197034523567;5.929070899961251
|
||||
307.3723;9214789733811.34;442.2430586141075;5.75893553331937;9.107261461417582e-49;9.107178519961625e-49;7.277012154982184;0.9889209462767049;5.7757543857668505
|
||||
353.8243;10607385659712.94;509.07756048282675;4.807823717055732;7.911610090367687e-49;7.911547497288677e-49;6.691928993365973;0.9936600300980165;4.819768887799707
|
||||
396.2161;11878259851817.379;570.0703021584999;4.086284116653866;7.065134158095251e-49;7.06508424232724e-49;6.22150607444884;0.9959587763348173;4.094913026160125
|
||||
412.3413;12361681186191.54;593.2710192327587;3.8424376030325194;6.788841918326598e-49;6.788795830264892e-49;6.055669518588084;0.9965527486676409;3.850067169702238
|
||||
416.9518;12499900498952.44;599.9045435345267;3.775518111775766;6.713773395623387e-49;6.713728321172798e-49;6.009444940741448;0.9967022174753143;3.7828851166337554
|
||||
505.8193;15164081125083.94;727.7658863145665;2.693330297543695;5.534229125099188e-49;5.534198497576679e-49;5.206240991787483;0.9984746992645147;2.697163242073834
|
||||
510.6813;15309840218163.541;734.761265374364;2.6440310440146315;5.4815398607649876e-49;5.481509813650447e-49;5.166472449548421;0.9985318781130497;2.6477342954506455
|
||||
562.7841;16871842866231.777;809.726060947547;2.168536036986767;4.97405648471107e-49;4.974031743596221e-49;4.762600610759274;0.9990041360530564;2.1711193723718307
|
||||
612.6875;18367909161087.5;881.5263899012077;1.7921538784325453;4.568919558661281e-49;4.5688986837307234e-49;4.409410544954595;0.9992908537143481;1.794009896276207
|
||||
632.2112;18953214962312.957;909.616822264385;1.662917126713334;4.4278239646771265e-49;4.427804359138874e-49;4.2790058568020335;0.9993744248485692;1.6645536868168156
|
||||
636.8276;19091611152624.08;916.258835405407;1.63370785118174;4.39572641339239e-49;4.395707091066625e-49;4.248760412536774;0.999392356979008;1.6352968696201748
|
||||
680.7929;20409657687994.82;979.5155073465248;1.379315174889419;4.111852374043976e-49;4.11183546678355e-49;3.9712300248706645;0.9995346949112193;1.3805212060588015
|
||||
684.6767;20526091082832.86;985.1034656337401;1.3587835095192031;4.08852806309501e-49;4.088511347101631e-49;3.9475814132594635;0.9995451583517224;1.359961002624798
|
||||
689.6527;20675267809933.66;992.2628663333602;1.3329092672049396;4.0590284096579096e-49;4.059011934013154e-49;3.917477628528008;0.9995581383639505;1.3340512888095557
|
||||
709.2156;21261748797594.48;1020.4096991200556;1.2357236315191404;3.947064760133989e-49;3.9470491808752616e-49;3.8011951127291477;0.9996048925180604;1.2367372684960694
|
||||
720.5824;21602516888753.92;1036.7640953966713;1.1824365664725858;3.884801935347412e-49;3.884786843719963e-49;3.7350949666971274;0.9996292302063696;1.183383015100846
|
||||
763.0959;22877039555072.22;1097.9319373667865;1.002108106374561;3.668372352802948e-49;3.6683588958965944e-49;3.4967885066953386;0.9997051810044514;1.0028435855443982
|
||||
773.0075;23174181847743.504;1112.1926117989317;0.964049813347117;3.621336018211056e-49;3.6213229041839896e-49;3.443139807339486;0.9997200093336772;0.9647439354064091
|
||||
823.6334;24691908147689.723;1185.032463864625;0.7903998290933684;3.3987450024456063e-49;3.398733451017275e-49;3.179421046164953;0.9997827449712242;0.7909188559666291
|
||||
855.1441;25636575168319.777;1230.3696277765048;0.6979923685207565;3.2735066547232023e-49;3.2734959389124615e-49;3.02334153022644;0.9998130344551196;0.6984271286938121
|
||||
857.6604;25712011944526.32;1233.9900457790077;0.6910802840056942;3.263902474799213e-49;3.2638918217746187e-49;3.011126769844593;0.9998152185758189;0.6915089854995139
|
||||
908.128;27224992529862.402;1306.6021379711583;0.5656165712780934;3.082516894201349e-49;3.0825073923202355e-49;2.7734305110577604;0.9998529896592633;0.5659411427576637
|
||||
913.7581;27393778681640.98;1314.7026487989176;0.5530676329886717;3.0635240356252744e-49;3.0635146504745094e-49;2.7477368275165786;0.9998565789989535;0.5533823946415167
|
||||
922.2569;27648566295846.02;1326.9306059263151;0.5346325485976268;3.0352929884257667e-49;3.0352837754502055e-49;2.709249779789244;0.9998617922743073;0.5349330974994019
|
||||
943.8677;28296441780980.656;1358.0239292059264;0.49039002988717556;2.9657969036309683e-49;2.965788107705782e-49;2.612960097169442;0.9998740202371006;0.49065743076098917
|
||||
949.9066;28477483448442.277;1366.712615878944;0.4786734340571167;2.9469422594782303e-49;2.946933575035142e-49;2.5864469523354305;0.9998771930228217;0.47893228335147287
|
||||
954.3129;28609580999210.82;1373.052340015346;0.4702956288882641;2.9333354941521627e-49;2.933326889720281e-49;2.5672077089303103;0.9998794452122785;0.4705484216789443
|
||||
962.4009;28852053139241.22;1384.6892437248569;0.45528518116897276;2.908683794972847e-49;2.9086753345560362e-49;2.532123101729082;0.9998834465061447;0.45552724388478527
|
||||
963.7523;28892567092015.34;1386.6336195499105;0.45282272643228827;2.9046051585010835e-49;2.904596721794462e-49;2.5262896805565496;0.9998840987948533;0.4530630437511032
|
||||
992.9477;29767823164844.66;1428.6395615084484;0.40266374242113256;2.8192017586598803e-49;2.819193810783731e-49;2.402223729106565;0.9998971392162463;0.40286941872852544
|
||||
1020.8006;30602832100187.48;1468.7139328401295;0.3598498947878831;2.7422788565144682e-49;2.7422713364417636e-49;2.2872170246142;0.9999079134210886;0.360027379433175
|
||||
1021.3225;30618478268570.5;1469.4648354175272;0.3590913360123751;2.7408775407349623e-49;2.7408700283458595e-49;2.2850921386183463;0.9999081014860595;0.3592683326239829
|
||||
1054.9802;31627510729933.16;1517.891073546064;0.31331084499438266;2.65343359249518e-49;2.653426551804032e-49;2.150300771861498;0.9999192787819625;0.31345912905880197
|
||||
1064.7833;31921400274435.145;1531.995639663115;0.30107720205750127;2.629004326135922e-49;2.628997414490346e-49;2.1118496151794073;0.9999222104443296;0.30121806123893824
|
||||
1109.0648;33248926247327.844;1595.707255836793;0.251355280697289;2.5240363792064113e-49;2.5240300084628477e-49;1.9424612692084382;0.9999339088042621;0.25146704791418917
|
||||
1113.1152;33370354184516.156;1601.5349159239593;0.24722774625486912;2.5148519237696906e-49;2.514845599305397e-49;1.927306493847166;0.9999348654737729;0.24733717738811783
|
||||
1119.5365;33562859915571.7;1610.7737944835392;0.24081876536278904;2.50042754487887e-49;2.500421292756596e-49;1.9033935233364427;0.9999363469342603;0.24092459334315558
|
||||
1164.7581;34918569377440.98;1675.838013671227;0.20004175121142295;2.4033487314638837e-49;2.4033429553926407e-49;1.7387741562595471;0.9999456707828439;0.20012534933840193
|
||||
1195.1352;35829251925032.16;1719.544169417293;0.17651068709172335;2.3422621156981096e-49;2.342256629519141e-49;1.6317434630541279;0.9999509870816269;0.17658201229698547
|
||||
1195.7709;35848309731587.22;1720.4588058772508;0.17604825385627373;2.3410169139400224e-49;2.3410114335926607e-49;1.6295328123786723;0.999951091219141;0.17611934201402837
|
||||
1217.7535;36507331500310.305;1752.0870699084942;0.16076359185819625;2.2987574267676365e-49;2.2987521424940765e-49;1.5538024905269758;0.9999545281414284;0.1608269359259813
|
||||
1219.8353;36569742294216.734;1755.0823352574625;0.15938502861322815;2.2948343125480002e-49;2.2948290462955632e-49;1.5467016607269353;0.9999548377471413;0.15944768295776268
|
||||
1284.1652;38498304178606.16;1847.6393149733956;0.1220334137082337;2.1798752232947005e-49;2.1798704714490696e-49;1.3330508696597236;0.9999632294230849;0.12207794351874329
|
||||
1331.7543;39924989504906.94;1916.1098607600284;0.10004983333540196;2.1019792480469432e-49;2.101974829739471e-49;1.1817778276352522;0.9999682100560128;0.10008422140775017
|
||||
1348.7689;40435074380495.625;1940.590234382166;0.09317112894746454;2.075462966337141e-49;2.075458658799557e-49;1.1290015767626749;0.9999697840186653;0.09320242758094162
|
||||
1355.6703;40641973147459.74;1950.5198742512084;0.0905148635805596;2.064897270447898e-49;2.0648930066559644e-49;1.1077842112761977;0.9999703946080057;0.09054498023836187
|
||||
1380.8989;41398307548049.62;1986.8184386584498;0.08142059760444215;2.0271722296956593e-49;2.027168120276741e-49;1.0311311385691562;0.9999724995043152;0.08144671511507574
|
||||
1383.8745;41487513791852.1;1991.0996912150795;0.08040882396617126;2.022813414147947e-49;2.0228093223821152e-49;1.022182731495539;0.9999727352618266;0.08043450118517857
|
||||
1422.2075;42636708221103.5;2046.2526869985463;0.06842574482495371;1.968292181061683e-49;1.9682883068951987e-49;0.9085953629128716;0.9999755579557175;0.06844628028796386
|
||||
1483.662;44479067782119.6;2134.6725805465358;0.052770860027736496;1.886763900468761e-49;1.8867603405974615e-49;0.732732984694237;0.9999793627824158;0.05278489255405223
|
||||
1502.8795;45055193938281.09;2162.3224565402948;0.048640575574679705;1.8626376247046312e-49;1.8626341552921726e-49;0.6792316086153837;0.9999803982500429;0.04865293626243454
|
||||
1504.9545;45117400873316.1;2165.3079381423277;0.04821406456735411;1.8600694586429578e-49;1.8600659987910026e-49;0.6734957962752978;0.9999805061305066;0.048226253727828634
|
||||
1547.9656;46406841212344.484;2227.191720182405;0.04015629326182806;1.808386376349244e-49;1.808383106093872e-49;0.5563505990697987;0.9999825840481524;0.040165283277002
|
||||
1568.5095;47022731840135.09;2256.7500023433618;0.036790020066540655;1.7847006359204606e-49;1.7846974507697854e-49;0.5015410563986159;0.9999834787002384;0.03679769835772641
|
||||
1632.6411;48945348840082.38;2349.0216707331824;0.027968977923438408;1.7145960015935424e-49;1.714593061759134e-49;0.33494882000271015;0.9999859255644484;0.027973298491441385
|
||||
1643.0778;49258233234723.24;2364.0378518589305;0.026745614300773664;1.7037050236436053e-49;1.7037021210377431e-49;0.30845840650657796;0.9999862797656329;0.02674947946630693
|
||||
1653.9231;49583367149197.98;2379.6419210726744;0.025530178767008933;1.6925332877310219e-49;1.6925304230669402e-49;0.28110856778292864;0.9999866361083973;0.025533594288895727
|
||||
1672.5907;50143007718094.06;2406.5006084722377;0.02356421643267825;1.6736431107127901e-49;1.673640309636216e-49;0.2344496757621943;0.9999872227986057;0.023566910958663225
|
||||
1677.9554;50303837378037.32;2414.2192654121995;0.023027360394330298;1.6682921978124586e-49;1.6682894146182445e-49;0.221137135782065;0.9999873854178586;0.023029859466364943
|
||||
3206.4522;96127018649750.77;4613.399542600078;2.6097278990552128e-05;8.730271738020242e-50;8.730264116262435e-50;-2.471020052304997;0.9999990539795843;2.3759618884980895e-05
|
||||
3209.073;96205588257143.39;4617.170313772418;2.5789083077400766e-05;8.723141860896537e-50;8.723134251582782e-50;-2.4744165611246163;0.9999990570661984;2.3455847745290818e-05
|
||||
3213.3587;96334070310868.47;4623.336520279324;2.5292891937067378e-05;8.7115076885045e-50;8.711500099474492e-50;-2.479964777567861;0.9999990620865532;2.2966875902060504e-05
|
||||
3219.0273;96504010663610.34;4631.492424380181;2.4651165854606485e-05;8.696167013238077e-50;8.696159450912582e-50;-2.4872919242448286;0.9999990686756542;2.233466737232838e-05
|
||||
3222.1152;96596583576716.16;4635.935252639899;2.4308442447743575e-05;8.687833079640614e-50;8.68782553180281e-50;-2.491277870261392;0.9999990722406445;2.1997113544194862e-05
|
||||
3229.3693;96814056023673.94;4646.372352441971;2.352186884291401e-05;8.668317686977712e-50;8.668310173011072e-50;-2.5006266541976343;0.9999990805486573;2.122264268083397e-05
|
||||
3231.0236;96863650690000.88;4648.752536641606;2.334606999610388e-05;8.66387946561976e-50;8.663871959345525e-50;-2.502755706881693;0.9999990824302644;2.1049595682129865e-05
|
||||
3237.7951;97066655152935.58;4658.49527816843;2.2640013896004573e-05;8.645759894124503e-50;8.64575241921455e-50;-2.5114591505493715;0.9999990900822042;2.0354771921000656e-05
|
||||
3239.6543;97122392566726.94;4661.17026968385;2.2449906119940756e-05;8.640798192872874e-50;8.640790726539984e-50;-2.5138456050287528;0.9999990921691698;2.0167739196674118e-05
|
||||
3242.0826;97195191169303.1;4664.664074490702;2.2203998748881755e-05;8.634326287977003e-50;8.634318832824396e-50;-2.516960490069592;0.9999990948859522;1.9925842354355058e-05
|
||||
3304.1638;99056338723662.03;4753.9856554218195;1.675211347988943e-05;8.4720978484701135e-50;8.472090670831998e-50;-2.5958123315694217;0.9999991610166148;1.4574256007835612e-05
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -707.414839 a.u.; -443907.055961534 kcal/mol; -1857307.122143058 kJ/mol
|
||||
H(Gaussian) = -707.180275 a.u.; -443759.86564415 kcal/mol; -1856691.2778551236 kJ/mol
|
||||
S(Gaussian) = 0.00018221658438325692 a.u.; 0.11434200000000001 cal/mol*K; 0.47840692800000006 J/mol*K
|
||||
G(Gaussian) = -707.234604 a.u.; -443793.95741762395 kcal/mol; -1856833.9178353387 kJ/mol
|
||||
S(korrigiert) = 0.00017600353477790318 a.u.; 0.11044327409434292 cal/mol*K; 0.0007363987895107469 J/mol*K
|
||||
G(korrigiert) = -707.232750453894 a.u.; -443792.7943063212 kcal/mol; -1856829.051377648 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.0018535461059627778 a.u.; -1.1631113027688116 kcal/mol; -4.866457690717652 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,64 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
9.0958;272685223947.64005;13.086912556994237;34.30579027460171;3.0775961455806885e-47;3.076649277185011e-47;21.910159005716853;6.844376382168295e-05;21.91100740937584
|
||||
24.7742;742711831298.36;35.64477990605407;25.97911679620816;1.129933520395122e-47;1.1298058598438642e-47;17.74549059527702;0.0037528882492981427;17.776390474295606
|
||||
32.6878;979955590861.24;47.030759282362865;23.678034563304863;8.563806380659705e-48;8.563073055662985e-48;16.593230694114247;0.011287886228370509;16.67320315413999
|
||||
76.2096;2284706330719.68;109.64932949311859;16.678089952816723;3.6731854019667906e-48;3.673050484012604e-48;13.074420161113286;0.2522343543657872;13.983389484371092
|
||||
83.412;2500628850669.6;120.01204404274536;15.93646571413883;3.356015803598143e-48;3.355903178957104e-48;12.69901800903022;0.3261803578950165;13.755009860148949
|
||||
129.1891;3872991783580.7803;185.87550902798918;12.376482916577144;2.166839077056256e-48;2.1667921261577477e-48;10.880352454460427;0.7358342506587479;11.981256491939808
|
||||
137.8124;4131511813887.9194;198.28259505150862;11.857433495253122;2.0312540105950435e-48;2.0312127515045652e-48;10.611735643919985;0.7829417613778756;11.587044513787387
|
||||
251.5962;7542664322145.961;361.9931692728549;7.193745816068651;1.1126240786217292e-48;1.1126116994360598e-48;8.109418774374424;0.9756511611127514;7.216041389403848
|
||||
258.213;7741030995755.4;371.51333055686723;7.003181238976242;1.0841126907232723e-48;1.0841009378474249e-48;8.001501394125206;0.9779998137184244;7.025144468358171
|
||||
280.1972;8400100731271.761;403.14389664621314;6.411753349235558;9.990534887919233e-49;9.99043507812904e-49;7.661824634753338;0.9840354898443525;6.43171012496849
|
||||
291.4208;8736575794432.64;419.29225872263083;6.132390306432116;9.605765621730787e-49;9.605673351883929e-49;7.498553547049459;0.9863246732157988;6.151073035188122
|
||||
380.4118;11404458857420.441;547.3312916124784;4.340938473527766;7.358656861057631e-49;7.3586027116253e-49;6.390725626915102;0.9952475756882313;4.350679931829475
|
||||
412.6858;12372009036369.639;593.7666811180118;3.837395362409456;6.783174759338178e-49;6.783128748190464e-49;6.052197759933922;0.9965642054873503;3.845004968333474
|
||||
452.7531;13573196471611.98;651.414964006252;3.294805379358588;6.182884009181347e-49;6.1828457813630344e-49;5.666991914163984;0.9976257746887556;3.300437484672516
|
||||
458.26;13738289180308.0;659.3382163600979;3.226582698497366;6.108584432630567e-49;6.108547118054735e-49;5.61673259217702;0.9977376044500093;3.2319901629806376
|
||||
495.5632;14856610982234.56;713.0095499971686;2.800336450639186;5.64876468248103e-49;5.648732774118835e-49;5.291399186021043;0.9983446710537442;2.8044599788920026
|
||||
499.1834;14965141847879.72;718.2182442119524;2.7620914287236897;5.6077984606404846e-49;5.60776701341326e-49;5.26114043413303;0.9983920942274082;2.7661096640454774
|
||||
572.8564;17173802823703.12;824.2179483403892;2.0868283379261094;4.88659968204472e-49;4.886575803304954e-49;4.688856309665308;0.9990722865897126;2.0892422741694348
|
||||
573.5936;17195903523706.88;825.2786216112413;2.080967782922627;4.880319275001121e-49;4.8802954576011315e-49;4.683509932619334;0.999077042312073;2.0833698192078436
|
||||
600.7659;18010508584358.22;864.3737549774557;1.875814237368949;4.6595852096420314e-49;4.6595634980088725e-49;4.491097902845169;0.999232911212565;1.8778203921446979
|
||||
604.0403;18108672626805.742;869.0849168847782;1.8524648682719813;4.634326388648709e-49;4.634304911767164e-49;4.46850120254336;0.999249397102512;1.8544284727244191
|
||||
667.2951;20005003824035.582;960.0950574342801;1.4530301319331644;4.195025412440887e-49;4.1950078142765e-49;4.054480916260384;0.9994959086125202;1.4543415008684963
|
||||
703.4139;21087818207236.62;1012.0622925607739;1.2638080225560397;3.9796198256777174e-49;3.979603988366787e-49;3.835342631619643;0.9995917004913125;1.2648579788734933
|
||||
743.2923;22283342562947.34;1069.4387887142555;1.082535609794408;3.76610910956199e-49;3.766094926037581e-49;3.606099057910652;0.9996724940403087;1.0833620918633253
|
||||
744.3322;22314517980654.758;1070.9349826024259;1.0781617468687745;3.7608475114972634e-49;3.760833367576451e-49;3.6002870241428453;0.9996743198364139;1.0789831530416618
|
||||
761.9137;22841598090687.457;1096.2310041861008;1.0067430382987717;3.674064270136216e-49;3.67405077143755e-49;3.5032338834232024;0.999703347498049;1.0074836285540756
|
||||
763.9588;22902908646273.04;1099.1734660773377;0.9987380200824422;3.6642288852452294e-49;3.664215458721103e-49;3.4920902605559982;0.9997065103645074;0.9994697931226534
|
||||
909.1967;27257031349848.86;1308.1397689051782;0.5632135922997789;3.07889360145861e-49;3.0788841219019874e-49;2.768541135143043;0.9998536795439136;0.5635362768316676
|
||||
911.1984;27317040806166.72;1311.0197874703772;0.5587392555894493;3.072129957753749e-49;3.0721205198002667e-49;2.759398663808501;0.9998549608613913;0.5590584373343885
|
||||
930.9587;27909439696948.46;1339.4506366755018;0.5163726950464012;3.0069216841706116e-49;3.0069126426197837e-49;2.6702091813339233;0.9998668869831052;0.5166593987189889
|
||||
931.8024;27934733186629.918;1340.6645406888194;0.5146346667918885;3.0041990684905765e-49;3.0041900433056468e-49;2.6664433483920904;0.9998673683733056;0.5149200646776644
|
||||
937.8182;28115082333513.562;1349.3199913979784;0.5024048868514326;2.9849281045060575e-49;2.9849191947368633e-49;2.639690406904986;0.9998707384879266;0.5026811556094872
|
||||
1028.2417;30825910666109.863;1479.4200856829636;0.3491798247448531;2.7224337450010855e-49;2.722426333375767e-49;2.2570231827513725;0.9999105500091663;0.3493504813157389
|
||||
1063.7222;31889589296716.76;1530.468943505083;0.3023786900907591;2.6316268496580058e-49;2.631619924216355e-49;2.115994494286444;0.9999218996126785;0.3025203341875191
|
||||
1076.0052;32257824372878.16;1548.1415558027984;0.2876414571231641;2.6015858493037794e-49;2.601579081072456e-49;2.0682656328404074;0.9999254049306614;0.2877742829070177
|
||||
1245.2778;37332489255483.24;1791.6886560573184;0.14344060239616488;2.2479481302061945e-49;2.247943076946758e-49;1.4608855544679358;0.9999584168909738;0.14349538585324295
|
||||
1247.9756;37413367264802.48;1795.570213775854;0.1418441041028545;2.243088648606017e-49;2.2430836171706173e-49;1.451889046658596;0.9999587752795838;0.14189811033934407
|
||||
1439.9977;43170044999734.66;2071.848983286002;0.06347700047131251;1.943975259194708e-49;1.9439714801622464e-49;0.8569161079478972;0.9999767435883514;0.06349545301781406
|
||||
1442.082;43232530741755.6;2074.8478456007565;0.06292068849158766;1.941165552373085e-49;1.941161784256698e-49;0.8509031950780498;0.9999768777477983;0.06293890842183547
|
||||
1573.6037;47175452114089.46;2264.079467585324;0.03599918949621137;1.778923055466432e-49;1.7789198909048244e-49;0.48806120180159496;0.9999836915966174;0.036006561905862
|
||||
1583.1167;47460644679384.86;2277.766641792616;0.03456687858118679;1.76823344867582e-49;1.76823032203182e-49;0.46300510830438424;0.9999840800622527;0.03457369929113255
|
||||
1921.1895;57595812248879.1;2764.1811596468124;0.00803704058262487;1.457076411305227e-49;1.457074288236652e-49;-0.3416165788420824;0.9999926596630777;0.008034474007252195
|
||||
2047.4182;61380053473193.57;2945.7972856701485;0.004629695958532778;1.367243830350479e-49;1.3672419609973432e-49;-0.6061601922023028;0.9999943092266314;0.004626220091703392
|
||||
2170.8687;65081006356826.47;3123.4161755552846;0.002691342610178215;1.289492958324602e-49;1.2894912955346567e-49;-0.8495551807959563;0.9999954973953373;0.0026875052810081818
|
||||
2171.4615;65098778053736.695;3124.2690880823607;0.0026843232981375517;1.2891409320852722e-49;1.2891392702030717e-49;-0.850690234027021;0.9999955023100718;0.0026804850839861204
|
||||
3187.659;95563612687582.2;4586.360143639447;2.8417387204194488e-05;8.781742031055654e-50;8.781734319163117e-50;-2.4465827727132137;0.9999990314720612;2.604777591108069e-05
|
||||
3189.7436;95626107423376.88;4589.359437590096;2.8150225172306802e-05;8.776002880285687e-50;8.77599517846979e-50;-2.449300525625282;0.9999990340014343;2.578417718452204e-05
|
||||
3209.6946;96224223356332.67;4618.064663345344;2.5716518715904518e-05;8.72145250858846e-50;8.721444902221707e-50;-2.4752217363679563;0.9999990577964322;2.3384331734525068e-05
|
||||
3211.0082;96263604093615.56;4619.954653047721;2.556383980901124e-05;8.717884626072531e-50;8.717877025927922e-50;-2.4769227650473917;0.9999990593372792;2.3233866854611102e-05
|
||||
3366.8356;100935192020590.48;4844.156983550124;1.2601036014809602e-05;8.314394388895268e-50;8.314387475985611e-50;-2.673925655068159;0.9999992217627408;1.0520077635132192e-05
|
||||
3369.3579;101010808672271.81;4847.786034270513;1.2457372453266795e-05;8.308170236522761e-50;8.308163333959228e-50;-2.6770388999434984;0.9999992240904759;1.038022280868589e-05
|
||||
3508.9127;105194556324041.66;5048.57557059594;6.600452541605839e-06;7.977741657970811e-50;7.977735293539693e-50;-2.845754875570629;0.9999993403562374;4.723263734063535e-06
|
||||
3509.5176;105212690769826.1;5049.445892437419;6.582284694626772e-06;7.976366615449608e-50;7.976360253212243e-50;-2.8464714720736235;0.999999340810904;4.705917399261448e-06
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -461.228954 a.u.; -289423.936008724 kcal/mol; -1210949.748260501 kJ/mol
|
||||
H(Gaussian) = -461.072817 a.u.; -289325.959104402 kcal/mol; -1210539.812892818 kJ/mol
|
||||
S(Gaussian) = 0.00019438539233091 a.u.; 0.121978 cal/mol*K; 0.5103559520000001 J/mol*K
|
||||
G(Gaussian) = -461.130774 a.u.; -289362.32746964396 kcal/mol; -1210691.9781329904 kJ/mol
|
||||
S(korrigiert) = 0.0001818131060626175 a.u.; 0.11408881493292886 cal/mol*K; 0.0007607060357659916 J/mol*K
|
||||
G(korrigiert) = -461.12702457757257 a.u.; -289359.97468457423 kcal/mol; -1210682.1340802587 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.00374942242740417 a.u.; -2.35278506972827 kcal/mol; -9.844052731757984 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,65 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
31.1746;934590996116.6799;44.85358783166654;24.071344423251432;8.979489398732569e-48;8.978683158830177e-48;16.790257693780852;0.009356660742132648;16.858384352142554
|
||||
36.7391;1101410509370.78;52.85971427721222;22.70884766739547;7.619456933069354e-48;7.618876416062049e-48;16.10754351650396;0.017892583123590395;16.225657899747887
|
||||
53.0256;1589667496092.48;76.29250758395672;19.66978022739738;5.279185718025413e-48;5.2789070347191686e-48;14.58222413012815;0.07326521526703779;14.954965022777712
|
||||
74.5516;2235000741183.28;107.26382178412139;16.85896986807126;3.754875686232466e-48;3.75473470061211e-48;13.165858380004819;0.23600383193842242;14.037446842964307
|
||||
115.098;3450551233088.4004;165.6014271955103;13.309447990506463;2.4321186311641237e-48;2.432059480592375e-48;11.360470680394922;0.6370203925402302;12.602008971534179
|
||||
122.1992;3663439853363.36;175.81853657013676;12.825050703587497;2.290784147602671e-48;2.2907316718846672e-48;11.111590675981422;0.6903870164381573;12.294541232226422
|
||||
170.1208;5100093278892.64;244.76747880625175;10.184362879511898;1.6454895004592523e-48;1.6454624245478225e-48;9.736180149834679;0.8933431734253361;10.136561131838956
|
||||
246.0169;7375401116054.02;353.9657487898585;7.359326483379306;1.1378567497181225e-48;1.1378438026856125e-48;8.202643831644105;0.9734268193177144;7.381736107647252
|
||||
258.9979;7764561705783.821;372.6426339349082;6.980980957967602;1.0808272584825139e-48;1.0808155767331467e-48;7.988883882046935;0.9782595208111801;7.0028932505129
|
||||
294.6947;8834724847257.26;424.002701236796;6.053552178577128;9.499050719599923e-49;9.49896048849246e-49;7.452111216169123;0.986914502766432;6.071853018994519
|
||||
337.1474;10107424775430.92;485.0830649990059;5.127908103315119;8.302955627411877e-49;8.30288668891212e-49;6.8926382165702424;0.9923198023166199;5.141461579442732
|
||||
387.6456;11621322725688.48;557.7391840523719;4.222379899520154;7.221338000733875e-49;7.221285853387928e-49;6.312416220520002;0.9955909855687167;4.2315948998213475
|
||||
392.1247;11755602765551.26;564.1836518324499;4.150673521637415;7.138851243232786e-49;7.138800280399528e-49;6.264657007279457;0.9957881764596609;4.159577247046131
|
||||
447.9784;13430054566690.72;644.545190991687;3.355136150395554;6.248783204943103e-49;6.2487441578955564e-49;5.711066023390751;0.9975231785587059;3.360971368019174
|
||||
451.7014;13541667298804.12;649.9017924395738;3.307999223457368;6.197279667712528e-49;6.1972412616752616e-49;5.676659857449883;0.997603638806;3.3136753898824227
|
||||
467.5289;14016163811703.62;672.6741828280857;3.114953078317492;5.987479922839601e-49;5.987444073138424e-49;5.533487325492015;0.9979113862571063;3.1200044621838
|
||||
470.9609;14119052583289.219;677.6120974585309;3.0746121550656915;5.943847784598007e-49;5.943812455481511e-49;5.503082080711318;0.9979714826787937;3.0795383483738923
|
||||
508.9195;15257022782913.102;732.2264116459496;2.6617909592886244;5.500516097530715e-49;5.500485842019797e-49;5.18083911313168;0.9985114730841299;2.665540630267993
|
||||
524.6328;15728095665942.24;754.8344926373761;2.5074721141079275;5.335769898674431e-49;5.3357414283859304e-49;5.0544244382567225;0.9986817270311033;2.5108296925099216
|
||||
596.2552;17875281200328.16;857.8838215498482;1.9084493240411542;4.694835201600395e-49;4.694813160226305e-49;4.522428855401062;0.9992094527804073;1.910515798291743
|
||||
597.3321;17907565850130.18;859.433250531645;1.900608023057036;4.686371119344303e-49;4.686349157372957e-49;4.514927310637563;0.9992151338708783;1.9026599137165674
|
||||
663.2524;19883806727039.92;954.2784760017331;1.4758402485876052;4.2205952094516096e-49;4.2205773961028706e-49;4.079743169059777;0.9994835119074535;1.477185133440176
|
||||
675.7022;20257042341400.76;972.1910778566626;1.4066817512869734;4.1428308241371465e-49;4.142813661161013e-49;4.002432637396637;0.9995205201256364;1.4079263615957245
|
||||
738.6265;22143465397893.7;1062.7256995293105;1.1023717355764182;3.78989909256882e-49;3.7898847292881235e-49;3.632276845656871;0.9996641428682158;1.103221422250376
|
||||
749.1188;22458016638601.04;1077.8218771741301;1.0582479549293442;3.736817047038845e-49;3.736803083289382e-49;3.5736388502253655;0.9996825616953046;1.0590464363507934
|
||||
792.619;23762119826750.203;1140.4093696004986;0.8928111873684184;3.531734543453138e-49;3.5317220703483044e-49;3.3389859764530887;0.9997467018222803;0.8934307989848773
|
||||
834.7064;25023868336433.12;1200.9641447221195;0.7566578534110188;3.3536581270938895e-49;3.3536468801087747e-49;3.123903763539366;0.9997940434675168;0.757145403170204
|
||||
905.5425;27147481189846.5;1302.8821559557107;0.5714711045010836;3.0913180796012154e-49;3.091308523383287e-49;2.7852831906146314;0.9998513037331171;0.5718002900938688
|
||||
907.9077;27218388102012.66;1306.2851733461328;0.5661131465741072;3.0832648540124545e-49;3.0832553475196057e-49;2.7744391139641813;0.9998528469425526;0.566438108492049
|
||||
917.0144;27491400099739.52;1319.3877686739522;0.5459328443060827;3.052645522357428e-49;3.0526362037411892e-49;2.7329484477268293;0.9998586050278924;0.5462420773163273
|
||||
924.0614;27702663844892.12;1329.5268958303475;0.5307954482542189;3.0293656916058643e-49;3.0293565145771713e-49;2.701123709583922;0.9998628685325047;0.5310930685536415
|
||||
997.6915;29910038711070.703;1435.4648760259038;0.3950388589959703;2.805797084667237e-49;2.8057892121920456e-49;2.382410062274805;0.9998990814317085;0.39523942165246906
|
||||
1073.0653;32169688388150.74;1543.9116679175868;0.2911040044114782;2.6087134698114675e-49;2.608706664443253e-49;2.0796396131392836;0.9999245841480886;0.2912388883480843
|
||||
1096.5836;32874749284648.875;1577.7494760915963;0.26449948542298574;2.552764697645746e-49;2.5527581810547798e-49;1.9895107710034121;0.9999308482809424;0.26461877291877745
|
||||
1178.4132;35327938976764.555;1695.4847846707005;0.18910877390813083;2.3754994445897953e-49;2.375493801605589e-49;1.6903205438479423;0.9999481454243228;0.18918661860746275
|
||||
1178.5241;35331263675123.79;1695.6443460729495;0.1890224081059948;2.375275908313867e-49;2.3752702663916275e-49;1.6899293302677507;0.9999481649387738;0.18910020770819985
|
||||
1290.9681;38702249989858.984;1857.427234390487;0.1186237186519558;2.168388128333522e-49;2.1683834264366422e-49;1.3110861393689393;0.9999639983570263;0.11866664925828597
|
||||
1343.8614;40287951231732.125;1933.5293905450708;0.09510620654895308;2.083042121826911e-49;2.0830377827714685e-49;1.1441551340165992;0.9999693402389882;0.09513837013835892
|
||||
1391.613;41719508185475.41;2002.2337391077663;0.07783484356906648;2.011564926525753e-49;2.011560880140439e-49;0.9990008224711119;0.9999733366623996;0.07785940492854793
|
||||
1402.4379;42044030523335.81;2017.808457080699;0.07436919026351554;1.9960384000584154e-49;1.9960344158970733e-49;0.9667884791749893;0.9999741503769514;0.07439225896573523
|
||||
1435.8551;43045852976083.58;2065.8886671006635;0.06459704011997243;1.9495838417799145e-49;1.9495800409101685e-49;0.8688928098276532;0.9999764740417292;0.06461596194868797
|
||||
1460.7596;43792471103109.68;2101.720920863462;0.05814424888571629;1.91634537407612e-49;1.916341701703565e-49;0.797405591981282;0.9999780378190586;0.05816048467709635
|
||||
1796.8059;53866885730990.22;2585.2197382518666;0.013792939378204224;1.557942291984506e-49;1.5579398648041022e-49;-0.06335890122963063;0.999990406188668;0.013792199198001514
|
||||
1949.1198;58433141577846.836;2804.366893039215;0.007115697941705056;1.4361969449478087e-49;1.4361948822891065e-49;-0.40161893087905093;0.999993071441983;0.007112866000115721
|
||||
2116.7024;63457141535049.93;3045.482444422683;0.003415755162475206;1.3224910134260172e-49;1.3224892644458497e-49;-0.7445110452339013;0.9999950185172854;0.0034120293780472827
|
||||
2118.0849;63498587842368.42;3047.4715665021085;0.0033950603648485824;1.3216278073165448e-49;1.3216260606187923e-49;-0.7472253862910643;0.9999950315103923;0.003391330914960017
|
||||
3157.9801;94673861649408.58;4543.658548497978;3.25065751600302e-05;8.864273407224077e-50;8.86426554969674e-50;-2.4076955746450195;0.9999989945464602;3.008571643798861e-05
|
||||
3158.2;94680454085560.0;4543.974937608478;3.247422020292905e-05;8.86365620320842e-50;8.863648346775255e-50;-2.4079850434553065;0.9999989948264626;3.0053744716553865e-05
|
||||
3196.3013;95822702323559.55;4598.794566602938;2.7325992790530578e-05;8.757997570808744e-50;8.757989900563317e-50;-2.457838420155436;0.9999990419046372;2.4971123016701774e-05
|
||||
3203.525;96039263401445.0;4609.187927301057;2.6445844155637168e-05;8.738248966676656e-50;8.738241330983828e-50;-2.46722317118872;0.9999990505171656;2.4103232996193238e-05
|
||||
3205.8945;96110299224368.1;4612.597131472631;2.6163334148308483e-05;8.731790463152432e-50;8.73178283874262e-50;-2.4702969250885336;0.9999990533211311;2.3824731481262285e-05
|
||||
3206.0465;96114856069729.7;4612.815826992394;2.614531446228655e-05;8.731376485329465e-50;8.73136886164259e-50;-2.4704940244094327;0.9999990535006481;2.3806968722799763e-05
|
||||
3503.6073;105035504433374.34;5040.942233684412;6.761953761967329e-06;7.989822095921775e-50;7.989815712201164e-50;-2.839464520033281;0.9999993363516461;4.877543319622543e-06
|
||||
3504.0269;105048083724912.02;5041.545948421863;6.749038599799136e-06;7.988865331191616e-50;7.988858948999787e-50;-2.8399623661755506;0.9999993366694707;4.865200383458269e-06
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -461.245698 a.u.; -289434.442969188 kcal/mol; -1210993.7093830826 kJ/mol
|
||||
H(Gaussian) = -461.088659 a.u.; -289335.900054454 kcal/mol; -1210581.4058278354 kJ/mol
|
||||
S(Gaussian) = 0.00018679343305083937 a.u.; 0.117214 cal/mol*K; 0.490423376 J/mol*K
|
||||
G(Gaussian) = -461.144352 a.u.; -289370.847746112 kcal/mol; -1210727.6269697326 kJ/mol
|
||||
S(korrigiert) = 0.00017826781480853753 a.u.; 0.11186412339924615 cal/mol*K; 0.000745872537158921 J/mol*K
|
||||
G(korrigiert) = -461.1418095489852 a.u.; -289369.2523428455 kcal/mol; -1210720.9518024656 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.002542451014846847 a.u.; -1.5954032664885744 kcal/mol; -6.675167266977951 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,35 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
105.7621;3170667992224.18;152.1690620444689;13.996377336877645;2.646808168613599e-48;2.6467381145329816e-48;11.712126823657973;0.5557887861309145;12.981687643619253
|
||||
225.1444;6749659308093.52;323.93468144604464;8.022012419024216;1.243344228014236e-48;1.2433287691577495e-48;8.571210002428387;0.9625394672884507;8.042585653062432
|
||||
250.872;7520953352337.601;360.95120022408787;7.214980803388688;1.1158359251320527e-48;1.1158234743728647e-48;8.121402085559133;0.9753757403931179;7.237300756354056
|
||||
353.2099;10588966411093.42;508.19357017136235;4.819225853203158;7.92537214301548e-49;7.925309331989676e-49;6.699154010684143;0.9936160843215555;4.8312271560420506
|
||||
440.6207;13209476269868.06;633.9590329274599;3.450303522960685;6.353128443800491e-49;6.353088081815892e-49;5.779911408348624;0.9973540005494879;3.4564676641453302
|
||||
493.7385;14801907852423.3;710.3841966095888;2.819812442957579;5.669640714866844e-49;5.669608570223257e-49;5.306734482901605;0.9983201061326152;2.823990208041145
|
||||
553.2535;16586122666210.299;796.0135641011246;2.2487297104149246;5.0597418761874684e-49;5.059716275329149e-49;4.833604351797456;0.9989337966897016;2.251485712314273
|
||||
602.4375;18060621891637.5;866.7788301803266;1.8638586825377634;4.646656129635494e-49;4.646634538322635e-49;4.479546811793219;0.9992413832606611;1.8658429873375066
|
||||
602.7591;18070263217086.78;867.2415438589837;1.8615670703664762;4.644176922583638e-49;4.644155354304517e-49;4.477328168048225;0.9992429997699396;1.8635472021192045
|
||||
610.0828;18289822219552.24;877.7787831885267;1.8101167825637308;4.588426197390393e-49;4.5884051438320274e-49;4.427121538855508;0.9992786741527352;1.8120044957368588
|
||||
737.9468;22123088504523.44;1061.7477564715268;1.1052905042526493;3.7933898515411725e-49;3.793375461789193e-49;3.6361041419031923;0.9996629041847649;1.1061436309390413
|
||||
779.869;23379884442800.203;1122.0648440940367;0.9385236911259743;3.589474516998731e-49;3.5894616327176704e-49;3.4064018633965443;0.9997297311595171;0.939190681698047
|
||||
902.418;27053811036344.4;1298.3866681168918;0.5786242409067403;3.102021349415995e-49;3.1020117269093915e-49;2.799652044061125;0.9998492339624386;0.5789590964679355
|
||||
951.149;28514729663424.2;1368.5001639957463;0.4762967351129079;2.9430929350683052e-49;2.943084273297773e-49;2.581013237491311;0.9998778333351279;0.4765538613085047
|
||||
1048.5892;31435913370025.355;1508.6957902118052;0.32154453536331895;2.669605887698713e-49;2.6695987609221435e-49;2.175561367675204;0.999917292944822;0.3216978756357699
|
||||
1259.6047;37761998912135.26;1812.3020037026931;0.13515843574363248;2.2223796895147212e-49;2.222374750554213e-49;1.4133301288732618;0.9999602766690854;0.13520920898076438
|
||||
1442.009;43230342256812.2;2074.7428141998175;0.06294009158901033;1.9412638215831404e-49;1.941260053085231e-49;0.8511136429286572;0.9999768730654044;0.06295831962718215
|
||||
1653.546;49572061975606.8;2379.0993547535777;0.025571512948219743;1.6929192789902933e-49;1.69291641301946e-49;0.2820565308998882;0.9999866239135621;0.025574943713989894
|
||||
2179.13;65328673900154.0;3135.3024209330515;0.00259513974665805;1.284604361418219e-49;1.2846027112119734e-49;-0.8653454911491826;0.9999955652870363;0.0025912906790904583
|
||||
2194.5273;65790273341510.35;3157.455845449181;0.002424843706332508;1.2755912866052216e-49;1.2755896594741667e-49;-0.8946161498485627;0.9999956884425618;0.002420976062564389
|
||||
3200.2785;95941935779955.3;4604.516907531902;2.6837855459470498e-05;8.747113421839016e-50;8.747105770646389e-50;-2.4630080651539017;0.999999046658518;2.4489742114868163e-05
|
||||
3216.3406;96423465423919.48;4627.626837189733;2.495327264335118e-05;8.703431166765372e-50;8.703423591800558e-50;-2.4838207462860735;0.9999990655599099;2.2632267644102078e-05
|
||||
3509.7354;105219220249561.31;5049.759260096658;6.57575539660247e-06;7.97587163436105e-50;7.975865272913291e-50;-2.8467294592204317;0.9999993409745151;4.699683800911371e-06
|
||||
3510.0153;105227611440460.75;5050.161976386013;6.567373916454024e-06;7.975235612497994e-50;7.97522925206476e-50;-2.8470609811794905;0.9999993411847011;4.691682258548782e-06
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -230.627013 a.u.; -144719.834419578 kcal/mol; -605507.7872115143 kJ/mol
|
||||
H(Gaussian) = -230.54943400000002 a.u.; -144671.15313160402 kcal/mol; -605304.1047026312 kJ/mol
|
||||
S(Gaussian) = 0.00012420439007754507 a.u.; 0.077939 cal/mol*K; 0.326096776 J/mol*K
|
||||
G(Gaussian) = -230.586465 a.u.; -144694.39030629 kcal/mol; -605401.3290415175 kJ/mol
|
||||
S(korrigiert) = 0.00012384692340963022 a.u.; 0.07771468752108342 cal/mol*K; 0.0005181755275458929 J/mol*K
|
||||
G(korrigiert) = -230.5863589602146 a.u.; -144694.3237656884 kcal/mol; -605401.0506356403 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.00010603978540757453 a.u.; -0.0665406016050838 kcal/mol; -0.2784058771794662 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,34 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
341.2453;10230276726794.74;490.97906743609855;5.047173817376592;8.203248226707542e-49;8.20318093397809e-49;6.842413982191762;0.9926794733239181;5.060315920893095
|
||||
409.6317;12280449421771.861;589.372483835715;3.8823353741263418;6.8337482233364335e-49;6.8337015235407876e-49;6.083077539887601;0.9964609552442957;3.8901238991467366
|
||||
411.4672;12335476327437.76;592.0133761154883;3.8552619555426015;6.803263788941824e-49;6.8032175048585245e-49;6.064491446399607;0.9965234646936879;3.862942419867312
|
||||
498.6397;14948842131938.26;717.4359760929042;2.767801938146439;5.613913015945748e-49;5.613881500103324e-49;5.265670816121984;0.9983850812668805;2.771835793390358
|
||||
572.2484;17155575442256.717;823.3431662613358;2.0916739233266894;4.891791575297168e-49;4.89176764578941e-49;4.6932708724542245;0.9990683412891467;2.0940977237864735
|
||||
622.8724;18673244781635.918;896.1802846330323;1.7235638883463273;4.4942108561838404e-49;4.494190658343394e-49;4.340872411944299;0.9993360808150629;1.7253015696880436
|
||||
627.0015;18797032085468.7;902.121177203129;1.6964890349236121;4.464614362321754e-49;4.464594429629342e-49;4.313404839860147;0.9993533864975062;1.6981811680179735
|
||||
718.7777;21548413343858.66;1034.1675177353764;1.1907462201611003;3.894555857947851e-49;3.8945406904415914e-49;3.745519713934115;0.9996254938578969;1.1917029985262004
|
||||
737.2396;22101887181893.68;1060.7302467901018;1.108335276848078;3.797028675748404e-49;3.797014258376383e-49;3.6400900306606316;0.9996616093188122;1.109191999063821
|
||||
847.8142;25416830294530.363;1219.8234679718137;0.7185092354039768;3.301808228851655e-49;3.301797326950071e-49;3.0591286483580595;0.9998064856370626;0.7189621788785534
|
||||
920.0052;27581062028078.156;1323.690890782558;0.5394581673973475;3.042721826025857e-49;3.042712567897916e-49;2.719412019692498;0.9998604344424015;0.5397624138722822
|
||||
956.9668;28689142919639.44;1376.8707350146872;0.4653182960602723;2.9252006465608665e-49;2.9251920897870742e-49;2.555662793633826;0.9998807768108934;0.4655675135976045
|
||||
1037.8994;31115441228272.523;1493.315452269925;0.3357875763814512;2.697101378127093e-49;2.697094103790869e-49;2.2181592132569805;0.9999138328888596;0.33594977490749334
|
||||
1116.1885;33462489400633.3;1605.9567379034895;0.24413993175607993;2.5079275607097573e-49;2.5079212710248817e-49;1.91584433717995;0.9999355798329059;0.2442476232332092
|
||||
1193.5442;35781554944964.36;1717.2550603913496;0.1776732352417907;2.3453843620515128e-49;2.3453788612366086e-49;1.6372813335869463;0.9999507252337211;0.1777451570896955
|
||||
1406.0698;42152912146156.84;2023.0339850953599;0.07324063981113005;1.990882602056657e-49;1.990878638451013e-49;0.9560364836168613;0.9999744164170199;0.07326322489185455
|
||||
1406.3707;42161932901218.06;2023.4669158973122;0.0731478965043352;1.990456642830573e-49;1.990452680920812e-49;0.9551469355541417;0.9999744383043735;0.07317044189531426
|
||||
1778.1936;53308903014386.88;2558.440615735481;0.014949215122286166;1.5742492280352844e-49;1.5742467497785538e-49;-0.02007177655253024;0.9999899981696235;0.014948864848267818
|
||||
1909.7094;57251647509170.52;2747.663748880794;0.008449078086821028;1.4658355360754275e-49;1.4658333874047582e-49;-0.3167006499801149;0.9999924815625386;0.00844663346892497
|
||||
3238.0965;97075690897619.7;4658.92892836354;2.260908647306536e-05;8.64495515219291e-50;8.644947678674413e-50;-2.5118461182696654;0.9999990904209348;2.0324343264186712e-05
|
||||
3253.4738;97536690754060.05;4681.053577153384;2.1085777209347535e-05;8.604095419785717e-50;8.604088016746288e-50;-2.5315413999745986;0.9999991074956173;1.8826346595653215e-05
|
||||
3403.851;102044885795575.81;4897.41423448596;1.064890155615423e-05;8.223978964112362e-50;8.223972200734925e-50;-2.7193810190214323;0.9999992550664876;8.623135569292792e-06
|
||||
3409.6395;102218420659889.11;4905.742649065894;1.037215495622502e-05;8.210017223513756e-50;8.210010483081008e-50;-2.7264446429183544;0.9999992601122717;8.354884348790842e-06
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -230.582452 a.u.; -144691.87212471198 kcal/mol; -605390.792969795 kJ/mol
|
||||
H(Gaussian) = -230.506353 a.u.; -144644.11954561798 kcal/mol; -605190.9961788657 kJ/mol
|
||||
S(Gaussian) = 0.00011282920003952154 a.u.; 0.070801 cal/mol*K; 0.29623138400000004 J/mol*K
|
||||
G(Gaussian) = -230.539993 a.u.; -144665.228847458 kcal/mol; -605279.3174977642 kJ/mol
|
||||
S(korrigiert) = 0.00011284508054527112 a.u.; 0.0708109651126409 cal/mol*K; 0.0004721438170014144 J/mol*K
|
||||
G(korrigiert) = -230.53999776076455 a.u.; -144665.2318348663 kcal/mol; -605279.3299970806 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = 4.760764539923912e-06 a.u.; 0.002987408312037587 kcal/mol; 0.012499316362664104 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,35 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
455.9113;13667876925697.54;655.9589389438605;3.2555036311607752;6.140053782604826e-49;6.140016082575854e-49;5.638093991445542;0.9976907310759692;3.261005673038476
|
||||
473.679;14200539171298.2;681.5228625392458;3.043035013195333;5.909740356015959e-49;5.90970543119128e-49;5.479158333418977;0.998017552684086;3.047864499332746
|
||||
561.6016;16836392408073.28;808.0246961309674;2.178331607568035;4.984529784276404e-49;4.984504938863077e-49;4.771344713867909;0.9989957304694688;2.18093569162296
|
||||
705.2813;21143801450843.54;1014.7490821239713;1.2547018743207776;3.9690828355966384e-49;3.96906708204061e-49;3.824320888504551;0.9995960058874789;1.2557399852739304
|
||||
751.1095;22517696323215.1;1080.6860690898725;1.0500708754580519;3.726913189218461e-49;3.7268992993883076e-49;3.5626062334338937;0.9996859125726384;1.0508600312247935
|
||||
752.3629;22555272309900.816;1082.489443856131;1.0449536593170363;3.720704333104787e-49;3.7206904895155605e-49;3.5556747825462205;0.9996879997142679;1.0457370050248773
|
||||
888.1277;26625398620088.66;1277.8259800506178;0.6124567149363687;3.1519340091490034e-49;3.1519240744923184e-49;2.8660103416877174;0.9998392953146049;0.6128188715629768
|
||||
898.6106;26939668055885.48;1292.9086331040837;0.5874576924265387;3.1151645686099e-49;3.1151548643898406e-49;2.817228796249199;0.9998466628974622;0.5877995990669215
|
||||
912.8551;27366707422683.58;1313.4034247571658;0.5550620668677759;3.0665544861361715e-49;3.0665450824085922e-49;2.7518471064906067;0.9998560107476218;0.5553783803032669
|
||||
996.6847;29879855606399.26;1434.0163059647346;0.39664535053343136;2.8086313576372578e-49;2.8086234692493103e-49;2.3866073271640045;0.9998986730836669;0.3968469872441435
|
||||
1012.0587;30340756531328.46;1456.136206759742;0.3727889983283285;2.765965948513938e-49;2.765958297967471e-49;2.3229715840373437;0.9999046905868656;0.3729748690860774
|
||||
1013.5459;30385341665682.22;1458.2759697662684;0.3705563929079665;2.7619073809062653e-49;2.7618997527949526e-49;2.3168671554646036;0.9999052487030261;0.370740808377033
|
||||
1089.1366;32651493841176.28;1567.0348344095087;0.272657465340157;2.5702192930595512e-49;2.5702126870493154e-49;2.017838958782958;0.9999289376236118;0.2727814820843098
|
||||
1173.7039;35186757714518.625;1688.7091082810866;0.19281190729272404;2.3850307578404426e-49;2.385025069482294e-49;1.706967253373236;0.999947308213314;0.19289169084322916
|
||||
1181.3921;35417244152078.18;1699.7707852221674;0.18680218022569525;2.3695095828872425e-49;2.3695039683248825e-49;1.6798248684871395;0.9999486664314666;0.18687882240818499
|
||||
1275.4045;38235664999926.1;1835.034539710301;0.12656564367163725;2.194848694745301e-49;2.194843877395081e-49;1.3615088471092565;0.9999622087021247;0.12661231377809742
|
||||
1296.4263;38865882709284.54;1865.2804178508295;0.11595544751567251;2.1592588040656718e-49;2.159254141677156e-49;1.2935466093372254;0.9999646008124233;0.11599713328609845
|
||||
1445.2131;43326398758279.984;2079.352829429249;0.06209395331861871;1.936959955661406e-49;1.9369562038548037e-49;0.8418867253461777;0.9999770774733342;0.06211182813922931
|
||||
1458.9008;43736745681016.64;2099.046504862567;0.0586031979955876;1.9187870087515775e-49;1.918783327015057e-49;0.8026989465647358;0.9999779256785062;0.0586196234043637
|
||||
1673.7044;50176395604141.52;2408.102984790398;0.023451761670844038;1.6725294514953078e-49;1.6725266541452202e-49;0.2316825129777337;0.9999872567725647;0.02345441520266696
|
||||
3236.7767;97036124289012.86;4657.030018186016;2.274482654621246e-05;8.648480144142422e-50;8.648472664528009e-50;-2.510151359369734;0.9999990889365002;2.0457898541853194e-05
|
||||
3239.571;97119895295551.8;4661.050418783875;2.245838963038115e-05;8.641020376146358e-50;8.641012909429496e-50;-2.513738711114357;0.9999990920757932;2.0176085014432815e-05
|
||||
3252.4779;97506834423167.81;4679.62068986304;2.118126066108323e-05;8.606729970701057e-50;8.606722563127354e-50;-2.530268670904365;0.9999991064019862;1.8920198674832677e-05
|
||||
3253.1704;97527595050884.31;4680.617049385646;2.1114820658185808e-05;8.60489786239689e-50;8.60489045797654e-50;-2.5311537055275486;0.9999991071626209;1.885489316543947e-05
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -230.612363 a.u.; -144710.641456678 kcal/mol; -605469.3238547407 kJ/mol
|
||||
H(Gaussian) = -230.53205799999998 a.u.; -144660.249587348 kcal/mol; -605258.4842734641 kJ/mol
|
||||
S(Gaussian) = 0.00010851689067514893 a.u.; 0.068095 cal/mol*K; 0.28490948000000005 J/mol*K
|
||||
G(Gaussian) = -230.564414 a.u.; -144680.553171484 kcal/mol; -605343.4344694891 kJ/mol
|
||||
S(korrigiert) = 0.00010852356951175867 a.u.; 0.06809919101004563 cal/mol*K; 0.0004540626148371983 J/mol*K
|
||||
G(korrigiert) = -230.56441430224993 a.u.; -144680.55336114764 kcal/mol; -605343.4352630418 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = 3.0224992997318623e-07 a.u.; 0.000189663638593629 kcal/mol; 0.0007935526082292199 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,65 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
31.1746;934590996116.6799;44.85358783166654;24.071344423251432;8.979489398732569e-48;8.978683158830177e-48;16.790257693780852;0.009356660742132648;16.858384352142554
|
||||
36.7391;1101410509370.78;52.85971427721222;22.70884766739547;7.619456933069354e-48;7.618876416062049e-48;16.10754351650396;0.017892583123590395;16.225657899747887
|
||||
53.0256;1589667496092.48;76.29250758395672;19.66978022739738;5.279185718025413e-48;5.2789070347191686e-48;14.58222413012815;0.07326521526703779;14.954965022777712
|
||||
74.5516;2235000741183.28;107.26382178412139;16.85896986807126;3.754875686232466e-48;3.75473470061211e-48;13.165858380004819;0.23600383193842242;14.037446842964307
|
||||
115.098;3450551233088.4004;165.6014271955103;13.309447990506463;2.4321186311641237e-48;2.432059480592375e-48;11.360470680394922;0.6370203925402302;12.602008971534179
|
||||
122.1992;3663439853363.36;175.81853657013676;12.825050703587497;2.290784147602671e-48;2.2907316718846672e-48;11.111590675981422;0.6903870164381573;12.294541232226422
|
||||
170.1208;5100093278892.64;244.76747880625175;10.184362879511898;1.6454895004592523e-48;1.6454624245478225e-48;9.736180149834679;0.8933431734253361;10.136561131838956
|
||||
246.0169;7375401116054.02;353.9657487898585;7.359326483379306;1.1378567497181225e-48;1.1378438026856125e-48;8.202643831644105;0.9734268193177144;7.381736107647252
|
||||
258.9979;7764561705783.821;372.6426339349082;6.980980957967602;1.0808272584825139e-48;1.0808155767331467e-48;7.988883882046935;0.9782595208111801;7.0028932505129
|
||||
294.6947;8834724847257.26;424.002701236796;6.053552178577128;9.499050719599923e-49;9.49896048849246e-49;7.452111216169123;0.986914502766432;6.071853018994519
|
||||
337.1474;10107424775430.92;485.0830649990059;5.127908103315119;8.302955627411877e-49;8.30288668891212e-49;6.8926382165702424;0.9923198023166199;5.141461579442732
|
||||
387.6456;11621322725688.48;557.7391840523719;4.222379899520154;7.221338000733875e-49;7.221285853387928e-49;6.312416220520002;0.9955909855687167;4.2315948998213475
|
||||
392.1247;11755602765551.26;564.1836518324499;4.150673521637415;7.138851243232786e-49;7.138800280399528e-49;6.264657007279457;0.9957881764596609;4.159577247046131
|
||||
447.9784;13430054566690.72;644.545190991687;3.355136150395554;6.248783204943103e-49;6.2487441578955564e-49;5.711066023390751;0.9975231785587059;3.360971368019174
|
||||
451.7014;13541667298804.12;649.9017924395738;3.307999223457368;6.197279667712528e-49;6.1972412616752616e-49;5.676659857449883;0.997603638806;3.3136753898824227
|
||||
467.5289;14016163811703.62;672.6741828280857;3.114953078317492;5.987479922839601e-49;5.987444073138424e-49;5.533487325492015;0.9979113862571063;3.1200044621838
|
||||
470.9609;14119052583289.219;677.6120974585309;3.0746121550656915;5.943847784598007e-49;5.943812455481511e-49;5.503082080711318;0.9979714826787937;3.0795383483738923
|
||||
508.9195;15257022782913.102;732.2264116459496;2.6617909592886244;5.500516097530715e-49;5.500485842019797e-49;5.18083911313168;0.9985114730841299;2.665540630267993
|
||||
524.6328;15728095665942.24;754.8344926373761;2.5074721141079275;5.335769898674431e-49;5.3357414283859304e-49;5.0544244382567225;0.9986817270311033;2.5108296925099216
|
||||
596.2552;17875281200328.16;857.8838215498482;1.9084493240411542;4.694835201600395e-49;4.694813160226305e-49;4.522428855401062;0.9992094527804073;1.910515798291743
|
||||
597.3321;17907565850130.18;859.433250531645;1.900608023057036;4.686371119344303e-49;4.686349157372957e-49;4.514927310637563;0.9992151338708783;1.9026599137165674
|
||||
663.2524;19883806727039.92;954.2784760017331;1.4758402485876052;4.2205952094516096e-49;4.2205773961028706e-49;4.079743169059777;0.9994835119074535;1.477185133440176
|
||||
675.7022;20257042341400.76;972.1910778566626;1.4066817512869734;4.1428308241371465e-49;4.142813661161013e-49;4.002432637396637;0.9995205201256364;1.4079263615957245
|
||||
738.6265;22143465397893.7;1062.7256995293105;1.1023717355764182;3.78989909256882e-49;3.7898847292881235e-49;3.632276845656871;0.9996641428682158;1.103221422250376
|
||||
749.1188;22458016638601.04;1077.8218771741301;1.0582479549293442;3.736817047038845e-49;3.736803083289382e-49;3.5736388502253655;0.9996825616953046;1.0590464363507934
|
||||
792.619;23762119826750.203;1140.4093696004986;0.8928111873684184;3.531734543453138e-49;3.5317220703483044e-49;3.3389859764530887;0.9997467018222803;0.8934307989848773
|
||||
834.7064;25023868336433.12;1200.9641447221195;0.7566578534110188;3.3536581270938895e-49;3.3536468801087747e-49;3.123903763539366;0.9997940434675168;0.757145403170204
|
||||
905.5425;27147481189846.5;1302.8821559557107;0.5714711045010836;3.0913180796012154e-49;3.091308523383287e-49;2.7852831906146314;0.9998513037331171;0.5718002900938688
|
||||
907.9077;27218388102012.66;1306.2851733461328;0.5661131465741072;3.0832648540124545e-49;3.0832553475196057e-49;2.7744391139641813;0.9998528469425526;0.566438108492049
|
||||
917.0144;27491400099739.52;1319.3877686739522;0.5459328443060827;3.052645522357428e-49;3.0526362037411892e-49;2.7329484477268293;0.9998586050278924;0.5462420773163273
|
||||
924.0614;27702663844892.12;1329.5268958303475;0.5307954482542189;3.0293656916058643e-49;3.0293565145771713e-49;2.701123709583922;0.9998628685325047;0.5310930685536415
|
||||
997.6915;29910038711070.703;1435.4648760259038;0.3950388589959703;2.805797084667237e-49;2.8057892121920456e-49;2.382410062274805;0.9998990814317085;0.39523942165246906
|
||||
1073.0653;32169688388150.74;1543.9116679175868;0.2911040044114782;2.6087134698114675e-49;2.608706664443253e-49;2.0796396131392836;0.9999245841480886;0.2912388883480843
|
||||
1096.5836;32874749284648.875;1577.7494760915963;0.26449948542298574;2.552764697645746e-49;2.5527581810547798e-49;1.9895107710034121;0.9999308482809424;0.26461877291877745
|
||||
1178.4132;35327938976764.555;1695.4847846707005;0.18910877390813083;2.3754994445897953e-49;2.375493801605589e-49;1.6903205438479423;0.9999481454243228;0.18918661860746275
|
||||
1178.5241;35331263675123.79;1695.6443460729495;0.1890224081059948;2.375275908313867e-49;2.3752702663916275e-49;1.6899293302677507;0.9999481649387738;0.18910020770819985
|
||||
1290.9681;38702249989858.984;1857.427234390487;0.1186237186519558;2.168388128333522e-49;2.1683834264366422e-49;1.3110861393689393;0.9999639983570263;0.11866664925828597
|
||||
1343.8614;40287951231732.125;1933.5293905450708;0.09510620654895308;2.083042121826911e-49;2.0830377827714685e-49;1.1441551340165992;0.9999693402389882;0.09513837013835892
|
||||
1391.613;41719508185475.41;2002.2337391077663;0.07783484356906648;2.011564926525753e-49;2.011560880140439e-49;0.9990008224711119;0.9999733366623996;0.07785940492854793
|
||||
1402.4379;42044030523335.81;2017.808457080699;0.07436919026351554;1.9960384000584154e-49;1.9960344158970733e-49;0.9667884791749893;0.9999741503769514;0.07439225896573523
|
||||
1435.8551;43045852976083.58;2065.8886671006635;0.06459704011997243;1.9495838417799145e-49;1.9495800409101685e-49;0.8688928098276532;0.9999764740417292;0.06461596194868797
|
||||
1460.7596;43792471103109.68;2101.720920863462;0.05814424888571629;1.91634537407612e-49;1.916341701703565e-49;0.797405591981282;0.9999780378190586;0.05816048467709635
|
||||
1796.8059;53866885730990.22;2585.2197382518666;0.013792939378204224;1.557942291984506e-49;1.5579398648041022e-49;-0.06335890122963063;0.999990406188668;0.013792199198001514
|
||||
1949.1198;58433141577846.836;2804.366893039215;0.007115697941705056;1.4361969449478087e-49;1.4361948822891065e-49;-0.40161893087905093;0.999993071441983;0.007112866000115721
|
||||
2116.7024;63457141535049.93;3045.482444422683;0.003415755162475206;1.3224910134260172e-49;1.3224892644458497e-49;-0.7445110452339013;0.9999950185172854;0.0034120293780472827
|
||||
2118.0849;63498587842368.42;3047.4715665021085;0.0033950603648485824;1.3216278073165448e-49;1.3216260606187923e-49;-0.7472253862910643;0.9999950315103923;0.003391330914960017
|
||||
3157.9801;94673861649408.58;4543.658548497978;3.25065751600302e-05;8.864273407224077e-50;8.86426554969674e-50;-2.4076955746450195;0.9999989945464602;3.008571643798861e-05
|
||||
3158.2;94680454085560.0;4543.974937608478;3.247422020292905e-05;8.86365620320842e-50;8.863648346775255e-50;-2.4079850434553065;0.9999989948264626;3.0053744716553865e-05
|
||||
3196.3013;95822702323559.55;4598.794566602938;2.7325992790530578e-05;8.757997570808744e-50;8.757989900563317e-50;-2.457838420155436;0.9999990419046372;2.4971123016701774e-05
|
||||
3203.525;96039263401445.0;4609.187927301057;2.6445844155637168e-05;8.738248966676656e-50;8.738241330983828e-50;-2.46722317118872;0.9999990505171656;2.4103232996193238e-05
|
||||
3205.8945;96110299224368.1;4612.597131472631;2.6163334148308483e-05;8.731790463152432e-50;8.73178283874262e-50;-2.4702969250885336;0.9999990533211311;2.3824731481262285e-05
|
||||
3206.0465;96114856069729.7;4612.815826992394;2.614531446228655e-05;8.731376485329465e-50;8.73136886164259e-50;-2.4704940244094327;0.9999990535006481;2.3806968722799763e-05
|
||||
3503.6073;105035504433374.34;5040.942233684412;6.761953761967329e-06;7.989822095921775e-50;7.989815712201164e-50;-2.839464520033281;0.9999993363516461;4.877543319622543e-06
|
||||
3504.0269;105048083724912.02;5041.545948421863;6.749038599799136e-06;7.988865331191616e-50;7.988858948999787e-50;-2.8399623661755506;0.9999993366694707;4.865200383458269e-06
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -461.245698 a.u.; -289434.442969188 kcal/mol; -1210993.7093830826 kJ/mol
|
||||
H(Gaussian) = -461.088659 a.u.; -289335.900054454 kcal/mol; -1210581.4058278354 kJ/mol
|
||||
S(Gaussian) = 0.00018679343305083937 a.u.; 0.117214 cal/mol*K; 0.490423376 J/mol*K
|
||||
G(Gaussian) = -461.144352 a.u.; -289370.847746112 kcal/mol; -1210727.6269697326 kJ/mol
|
||||
S(korrigiert) = 0.00017826781480853753 a.u.; 0.11186412339924615 cal/mol*K; 0.000745872537158921 J/mol*K
|
||||
G(korrigiert) = -461.1418095489852 a.u.; -289369.2523428455 kcal/mol; -1210720.9518024656 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.002542451014846847 a.u.; -1.5954032664885744 kcal/mol; -6.675167266977951 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,48 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J/mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J/mol*K]; Gewichtung; Entropie S [J/mol*K]
|
||||
211.77;6348704883066.0;304.69177776497605;8.486564738841556;1.3218680181788181e-48;1.3218505450592147e-48;8.82579893620848;0.9526338316283813;8.502632962951449
|
||||
244.28;7323330164024.001;351.4667208406685;7.411820106172163;1.1459472335423624e-48;1.1459341017422253e-48;8.23209780991095;0.9726838150702879;7.434226963621212
|
||||
369.26;11070136304108.0;531.2862343934224;4.530624752676615;7.58089124762304e-49;7.5808337781466e-49;6.514415466800905;0.994650153851291;4.541237727788417
|
||||
404.4;12123607001520.0;581.8451854755457;3.9605852954340977;6.92215603881623e-49;6.922108122903685e-49;6.136513786333156;0.9962749284954944;3.9686907846513875
|
||||
430.58;12908463656564.0;619.5126111821476;3.584618879854377;6.501277119460456e-49;6.5012348531310564e-49;5.875739679048431;0.9970991655853022;3.5912650419169094
|
||||
552.16;16553340360928.0;794.4402512665117;2.2581146869701896;5.069762210405106e-49;5.069736508046541e-49;4.84182911497713;0.9989253346161528;2.260891315427715
|
||||
581.66;17437728112028.0;836.8844475363647;2.0178833480900416;4.8126395180986894e-49;4.8126163567110254e-49;4.625455041695558;0.9991271412680416;2.0201593898120125
|
||||
617.02;18497794243516.0;887.7599316076193;1.7626586130904556;4.536838193409101e-49;4.536817610601688e-49;4.380117264748619;0.9993105488406715;1.7644632229923358
|
||||
618.3;18536167678140.0;889.6015780898366;1.7540351389175257;4.527446065174322e-49;4.527425567499251e-49;4.3715021687606255;0.9993162364312018;1.7558248675150627
|
||||
722.03;21645914844974.0;1038.8468824651538;1.1758116411947581;3.877013284901297e-49;3.876998253727562e-49;3.726751840542396;0.9996321936154516;1.1767498932866793
|
||||
749.17;22459551575986.0;1077.895543033419;1.0580368763822905;3.736561664371616e-49;3.736547702530714e-49;3.5733547286318057;0.9996826484367268;1.0588351164348309
|
||||
775.19;23239611551702.0;1115.3327629297435;0.9558587486422498;3.6111403682933e-49;3.611127328005631e-49;3.431418986045881;0.9997231483593018;0.9565441115556224
|
||||
775.57;23251003665106.004;1115.879501729152;0.9544394600486698;3.609371045936902e-49;3.609358018424575e-49;3.4293816208463896;0.9997236903982284;0.9551233103315275
|
||||
850.88;25508740666304.0;1224.234499053987;0.7098580596782144;3.2899115058495713e-49;3.2899006823674636e-49;3.0441228504679407;0.9998092590717756;0.710303299511131
|
||||
853.24;25579491686392.0;1227.6300347555753;0.7032670633592097;3.2808118490662456e-49;3.2808010853751703e-49;3.032608429136628;0.9998113602383886;0.7037064697591616
|
||||
888.77;26644654289666.0;1278.7501125002493;0.6108959094303058;3.149656156370358e-49;3.1496462360677e-49;2.863004918837932;0.9998397592918195;0.6112567889728732
|
||||
911.88;27337474660104.0;1312.000464222158;0.5572235459382461;3.0698336426912347e-49;3.069824218841571e-49;2.7562901388451535;0.9998553939605367;0.5575415442487623
|
||||
917.85;27516450757530.0;1320.5900185181247;0.5441163664517762;3.049866429261081e-49;3.049857127604213e-49;2.729162064232941;0.999859119150118;0.5444241975467105
|
||||
945.27;28338481677365.996;1360.0415392543746;0.4876448426759695;2.9613971691657237e-49;2.961388399318501e-49;2.6067883582162223;0.9998747660414603;0.48791023140713435
|
||||
1034.17;31003636628986.004;1487.949642589627;0.34089903333756;2.7068276029059855e-49;2.706820276010146e-49;2.2331238232043926;0.9999125833231615;0.34106444534052166
|
||||
1089.31;32656692242398.0;1567.2843199563963;0.27246476222628346;2.5698101569776127e-49;2.5698035530703405e-49;2.0171771500464866;0.999928982857381;0.2725886667147585
|
||||
1109.64;33266170309512.004;1596.5348457247394;0.2507650746540411;2.522728003764539e-49;2.522721639624013e-49;1.9403057608815855;0.999934045726513;0.2508765070825279
|
||||
1143.21;34272573591018.0;1644.8349022935179;0.21855639439311814;2.448648893989104e-49;2.44864289812238e-49;1.8164028329443371;0.999941457600939;0.21864993615696202
|
||||
1175.85;35251096173930.0;1691.7968875900604;0.1911156606903455;2.3806777242822496e-49;2.3806720566693153e-49;1.6993728254501816;0.9999476918225649;0.19119455487373746
|
||||
1224.71;36715882123718.0;1762.0959869034511;0.15620194052609326;2.2857002082919903e-49;2.28569498387849e-49;1.5301218021639116;0.9999555524691112;0.1562630078715822
|
||||
1270.42;38086233449236.01;1827.8629093270104;0.1292172293584773;2.2034601959173207e-49;2.203455340691184e-49;1.3777877141174604;0.9999616121278784;0.12926515932258104
|
||||
1296.94;38881283047852.0;1866.0195223804508;0.11570736244927789;2.1584035515114682e-49;2.1583988928156326e-49;1.2918996752915906;0.9999646568616446;0.11574893277692323
|
||||
1362.86;40857514930987.99;1960.8643162146443;0.08782645873231455;2.0540040078197936e-49;2.053999788895995e-49;1.085795076250074;0.9999710143909082;0.08785538546054782
|
||||
1386.4;41563226377120.0;1994.7333460516732;0.07955976152814688;2.019128607975536e-49;2.0191245311034324e-49;1.014602975108309;0.999972933378729;0.07958506998868092
|
||||
1443.95;43288531972910.0;2077.5354984357423;0.062426172320105236;1.9386543177376525e-49;1.938650559364375e-49;0.8455216574098615;0.9999769971636577;0.06244418573738912
|
||||
1482.47;44443332521126.0;2132.9575472599713;0.053038091805163626;1.888280978432807e-49;1.8882774128344864e-49;0.7360742920085273;0.999979296329162;0.05305223316182304
|
||||
1526.33;45758222241913.99;2196.0627150021996;0.044028700261087954;1.8340201018765823e-49;1.834016738253017e-49;0.6148647807456866;0.9999815753928418;0.04403921769162259
|
||||
1549.64;46457038461512.01;2229.6008239869557;0.039870959565181746;1.8064323985553306e-49;1.806429135363215e-49;0.5518562811689464;0.9999826591973108;0.039879837801623456
|
||||
1616.04;48447660382632.0;2325.1362352519805;0.03002930579583182;1.732209538190443e-49;1.732206537645756e-49;0.37743662080418716;0.9999853382703313;0.030034399387969396
|
||||
1656.92;49673211950936.01;2383.953819777798;0.025204017285814107;1.6894719733585708e-49;1.6894691190478443e-49;0.2735825633042113;0.9999867325311296;0.025207312640441487
|
||||
3161.3;94773389747540.0;4548.435175182599;3.202149976220756e-05;8.854964420008488e-50;8.854956578975943e-50;-2.412063633570485;0.9999989987633929;2.9606421292602174e-05
|
||||
3167.5;94959261071500.0;4557.355650330838;3.113482585687721e-05;8.837631892966956e-50;8.83762408260011e-50;-2.420208829008607;0.9999990065795993;2.8730510102168826e-05
|
||||
3177.97;95273143775025.98;4572.41974304085;2.9692647122446974e-05;8.80851582015338e-50;8.808508061165121e-50;-2.4339275724417764;0.9999990196065488;2.7306411359253585e-05
|
||||
3189.41;95616106346977.98;4588.879458475668;2.8192810585728344e-05;8.776920816380722e-50;8.776913112953582e-50;-2.4488657211170133;0.9999990335972124;2.58261926808401e-05
|
||||
3237.01;97043118447058.0;4657.365687033127;2.2720772966788933e-05;8.6478568249628e-50;8.6478493464265e-50;-2.5104509908321524;0.9999990891991228;2.0434231308164342e-05
|
||||
3255.37;97593537399946.0;4683.781803762431;2.0905159683498467e-05;8.599083674351251e-50;8.599076279933606e-50;-2.533963607606461;0.9999991095732762;1.8648832155639777e-05
|
||||
3661.21;109760314515418.0;5267.698841530471;3.2948489139704326e-06;7.645887294357011e-50;7.64588144840223e-50;-3.022383887192919;0.9999994434538295;1.6127509020892957e-06
|
||||
************************************************************************************************************
|
||||
S(harmonic): 1.7376269586080436e-05 au/K 10.903713422882989 cal/mol*K 45.62113696134243 J/mol*K
|
||||
S(Grimme): 1.7406188360187486e-05 au/K 10.922487633147808 cal/mol*K 45.699688257090436 J/mol*K
|
||||
S(h)-S(G): -2.991877410704976e-08 au/K -0.018774210264818368 cal/mol*K -0.07855129574800006 J/mol*K
|
||||
************************************************************************************************************
|
||||
@ -0,0 +1,263 @@
|
||||
#!/usr/bin/env python3
|
||||
import math
|
||||
import os
|
||||
import glob
|
||||
###########################################
|
||||
version="0.8"
|
||||
print ("Gibbs",version)
|
||||
###########################################
|
||||
Lichtgeschwindigkeit=299792458
|
||||
Planck=6.626176E-034
|
||||
Boltzmann=1.380662E-023
|
||||
R=8.31441
|
||||
Bav=1E-043
|
||||
Grenzwellen=100
|
||||
Grenze=Grenzwellen*Lichtgeschwindigkeit*100
|
||||
CalInJoule=4.184
|
||||
AuInKcal=627.506
|
||||
wiederholen=True
|
||||
|
||||
###########################################
|
||||
def is_number(s):
|
||||
try:
|
||||
float(s)
|
||||
return True
|
||||
except ValueError:
|
||||
return False
|
||||
###########################################
|
||||
def calc_gaussian(dateiname):
|
||||
class Daten:
|
||||
Wellenzahl=[]
|
||||
Frequenz=[]
|
||||
VibTemp=[]
|
||||
Sv=[]
|
||||
Inertia=[]
|
||||
AvInertia=[]
|
||||
Sr=[]
|
||||
Gewichtung=[]
|
||||
Entropie=[]
|
||||
pass
|
||||
freq1=[]
|
||||
freq2=[]
|
||||
translation=[]
|
||||
rotation=[]
|
||||
Gesamtentropie=0
|
||||
GaussianEntropie=0
|
||||
print("Log-File",dateiname,"wird verwendet...")
|
||||
ausgabedatei=dateieingabe+".gibbs"
|
||||
ausgabe = open(ausgabedatei,"w")
|
||||
print("Ausgabe",ausgabedatei,"wird verwendet...")
|
||||
print("Lese Datei",dateiname, "...")
|
||||
datei=open(dateiname)
|
||||
string = datei.read()
|
||||
#E
|
||||
position=string.find("MP2=")
|
||||
ausschneiden=string[position+4:position+16]
|
||||
test=ausschneiden.find("\n")
|
||||
if not test==-1:
|
||||
print("MP2-Energie ist dösig angezeigt...")
|
||||
save1=string[position+4:position+4+test]
|
||||
save2=string[position+4+test+2:position+18]
|
||||
test3=save2.find("\\")
|
||||
save3=save2[0:test3]
|
||||
Energy=float(save1+save3)
|
||||
else:
|
||||
test2=ausschneiden.find("\\")
|
||||
if test2==-1:
|
||||
print("kein \\ gefunden")
|
||||
Energy=float(string[position+4:position+15])
|
||||
else:
|
||||
print("\\ befindet sich an Stelle",test2)
|
||||
Energy=float(string[position+4:position+3+test2])
|
||||
#H
|
||||
position=string.find("Thermal correction to Enthalpy=")
|
||||
EnthalpyCorrection=float(string[position+49:position+59])
|
||||
Enthalpy=Energy+EnthalpyCorrection
|
||||
#S
|
||||
position=string.find("Total ")
|
||||
EntropyGaussian_cal=float(string[position+61:position+70])
|
||||
EntropyGaussian=EntropyGaussian_cal/AuInKcal/1000
|
||||
#G
|
||||
position=string.find("Sum of electronic and thermal Free Energies=")
|
||||
FreeEnergy=float(string[position+52:position+66])
|
||||
#Frequenzen
|
||||
for line in open(dateiname):
|
||||
if "Frequencies" in line:
|
||||
freq1.append(line)
|
||||
for i in range(0,len(freq1)):
|
||||
global freq2
|
||||
freq2+=freq1[i].split(" ")
|
||||
for i in range(0,len(freq2)):
|
||||
if is_number(freq2[i]):
|
||||
ausgabe.write(freq2[i])
|
||||
ausgabe.write("\n")
|
||||
ausgabe.close()
|
||||
for line in open(ausgabedatei):
|
||||
if is_number(line):
|
||||
if float(line)>0:
|
||||
Daten.Wellenzahl.append(line)
|
||||
else:
|
||||
print("Imaginäre Frequenz", float(line), "wird ignoriert...")
|
||||
print("Anzahl der Schwingungen:",len(Daten.Wellenzahl))
|
||||
|
||||
#Array initialisieren
|
||||
Daten.Frequenz=[0]*len(Daten.Wellenzahl)
|
||||
Daten.VibTemp=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Sv=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Inertia=[0]*len(Daten.Wellenzahl)
|
||||
Daten.AvInertia=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Sr=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Gewichtung=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Entropie=[0]*len(Daten.Wellenzahl)
|
||||
|
||||
for i in range(0,len(Daten.Wellenzahl)):
|
||||
tmp=Daten.Wellenzahl[i]
|
||||
tmp2=float(tmp.replace("\n","0"))
|
||||
Daten.Wellenzahl[i]=tmp2
|
||||
tmp3=tmp2*Lichtgeschwindigkeit*100
|
||||
Daten.Frequenz[i]=tmp3
|
||||
tmp4=tmp3*Planck/Boltzmann
|
||||
Daten.VibTemp[i]=tmp4
|
||||
tmp5=R*((tmp4/Temp)/((math.exp(tmp4/Temp))-1)-math.log(1-(math.exp((-1)*tmp4/Temp))))
|
||||
Daten.Sv[i]=tmp5
|
||||
tmp6=Planck/(8*math.pi**2*tmp3)
|
||||
Daten.Inertia[i]=tmp6
|
||||
tmp7=(tmp6*Bav)/(tmp6+Bav)
|
||||
Daten.AvInertia[i]=tmp7
|
||||
tmp8=R*(0.5+math.log(((8*math.pi**3*tmp7*Boltzmann*Temp)/(Planck**2))**(0.5)))
|
||||
Daten.Sr[i]=tmp8
|
||||
tmp9=1/(1+(Grenze/tmp3)**4)
|
||||
Daten.Gewichtung[i]=tmp9
|
||||
tmp10=tmp9*tmp5+((1-tmp9)*tmp8)
|
||||
Daten.Entropie[i]=tmp10
|
||||
|
||||
#Berechnung
|
||||
Sv=sum(Daten.Sv)/CalInJoule/AuInKcal/1000
|
||||
Sr=sum(Daten.Entropie)/CalInJoule/AuInKcal/1000
|
||||
S=EntropyGaussian-Sv+Sr
|
||||
dG=EnthalpyCorrection-Temp*S+Energy
|
||||
#dG=Enthalpy-Temp*S
|
||||
#dG=FreeEnergy-EntropyGaussian+S
|
||||
|
||||
#Ausgabe
|
||||
schreiben="Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]\n"
|
||||
for i in range(0,len(Daten.Wellenzahl)):
|
||||
schreiben+=str(Daten.Wellenzahl[i])+";"+str(Daten.Frequenz[i])+";"+str(Daten.VibTemp[i])+";"+str(Daten.Sv[i])+";"+str(Daten.Inertia[i])+";"+str(Daten.AvInertia[i])+";"+str(Daten.Sr[i])+";"+str(Daten.Gewichtung[i])+";"+str(Daten.Entropie[i])+"\n"
|
||||
schreiben+="#############################################################################################################\n"
|
||||
schreiben+="E(Gaussian) = "+str(Energy)+" a.u.; "+str(Energy*AuInKcal)+" kcal/mol; "+str(Energy*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="H(Gaussian) = "+str(Enthalpy)+" a.u.; "+str(Enthalpy*AuInKcal)+" kcal/mol; "+str(Enthalpy*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="S(Gaussian) = "+str(EntropyGaussian)+" a.u.; "+str(EntropyGaussian*AuInKcal)+" cal/mol*K; "+str(EntropyGaussian*AuInKcal*CalInJoule)+" J/mol*K\n"
|
||||
schreiben+="G(Gaussian) = "+str(FreeEnergy)+" a.u.; "+str(FreeEnergy*AuInKcal)+" kcal/mol; "+str(FreeEnergy*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="S(korrigiert) = "+str(S)+" a.u.; "+str(S*AuInKcal)+" cal/mol*K; "+str(S*CalInJoule)+" J/mol*K\n"
|
||||
schreiben+="G(korrigiert) = "+str(dG)+" a.u.; "+str(dG*AuInKcal)+" kcal/mol; "+str(dG*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="#############################################################################################################\n"
|
||||
schreiben+="G(Gaussian)-G(korrigiert) = "+str(FreeEnergy-dG)+" a.u.; "+str(FreeEnergy*AuInKcal-dG*AuInKcal)+" kcal/mol; "+str(FreeEnergy*AuInKcal*CalInJoule-dG*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="#############################################################################################################\n"
|
||||
ausgabe = open(ausgabedatei,"w")
|
||||
ausgabe.write(schreiben)
|
||||
ausgabe.close()
|
||||
|
||||
#Anzeige
|
||||
print(schreiben)
|
||||
###########################################
|
||||
def allindices(string2, sub, listindex=[], offset=0):
|
||||
i = string2.find(sub, offset)
|
||||
while i >= 0:
|
||||
listindex.append(i)
|
||||
i = string2.find(sub, i + 1)
|
||||
return listindex
|
||||
###########################################
|
||||
|
||||
while wiederholen:
|
||||
|
||||
datei=""
|
||||
Tempeingabe=input("Temperatur? [298.15 K]")
|
||||
if not Tempeingabe=="":
|
||||
Temp=float(Tempeingabe)
|
||||
else:
|
||||
Temp=298.15
|
||||
print("T =",Temp)
|
||||
|
||||
TurbomolOderGaussian=input("[T]urbomol oder [G]aussian?")
|
||||
|
||||
#GAUSSIAN
|
||||
if TurbomolOderGaussian=="G" or TurbomolOderGaussian=="":
|
||||
while not os.path.isfile(datei):
|
||||
print("Im aktuellen Verzeichnis sind folgende log-Dateien vorhanden: ")
|
||||
dateien=glob.glob("*.log")
|
||||
print(dateien)
|
||||
dateieingabe=str(input("Log-Datei? [*.log, (A)lle]"))
|
||||
if not dateieingabe[len(dateieingabe)-4:len(dateieingabe)-1]=="*.log":
|
||||
datei=dateieingabe+".log"
|
||||
else:
|
||||
datei=dateieingabe
|
||||
if dateieingabe=="A":
|
||||
for datei2 in dateien:
|
||||
calc_gaussian(datei2)
|
||||
else:
|
||||
if not os.path.isfile(datei):
|
||||
print("Datei",datei,"existiert nicht...")
|
||||
calc_gaussian(datei)
|
||||
|
||||
#TURBOMOL
|
||||
elif TurbomolOderGaussian=="T" or TurbomolOderGaussian=="":
|
||||
#Dateiabfrage
|
||||
dateiname=str(input("Ordner? [vibspectrum]"))
|
||||
if not dateiname:
|
||||
dateiname="vibspectrum"
|
||||
else:
|
||||
dateiname=dateiname+"/vibspectrum"
|
||||
if not os.path.isfile(dateiname):
|
||||
print("vibspectrum existiert nicht...")
|
||||
else:
|
||||
ausgabedatei=dateiname+".gibbs"
|
||||
print("Ausgabe",ausgabedatei,"wird verwendet...")
|
||||
print("Lese Datei",dateiname,"...")
|
||||
datei=open(dateiname)
|
||||
string = datei.read()
|
||||
position=allindices(string, "a ")
|
||||
j=0
|
||||
for i in range(0,len(position)):
|
||||
zahl=float(string[position[i]+10:position[i]+25])
|
||||
if zahl>=0:
|
||||
Daten.Wellenzahl.append(zahl)
|
||||
Daten.Frequenz.append(Daten.Wellenzahl[j]*Lichtgeschwindigkeit*100)
|
||||
Daten.VibTemp.append(Daten.Frequenz[j]*Planck/Boltzmann)
|
||||
Daten.Sv.append(R*((Daten.VibTemp[j]/Temp)/((math.exp(Daten.VibTemp[j]/Temp))-1)-math.log(1-(math.exp((-1)*Daten.VibTemp[j]/Temp)))))
|
||||
Daten.Inertia.append(Planck/(8*math.pi**2*Daten.Frequenz[j]))
|
||||
Daten.AvInertia.append((Daten.Inertia[j]*Bav)/(Daten.Inertia[j]+Bav))
|
||||
Daten.Sr.append(R*(0.5+math.log(((8*math.pi**3*Daten.AvInertia[j]*Boltzmann*Temp)/(Planck**2))**(0.5))))
|
||||
Daten.Gewichtung.append(1/(1+(Grenze/Daten.Frequenz[j])**4))
|
||||
Daten.Entropie.append(Daten.Gewichtung[j]*Daten.Sv[j]+((1-Daten.Gewichtung[j])*Daten.Sr[j]))
|
||||
j=j+1
|
||||
else:
|
||||
print("Imaginäre Frequenz", zahl, "cm^-1 wird ignoriert...")
|
||||
|
||||
#Berechnung
|
||||
Sv=sum(Daten.Sv)/CalInJoule/AuInKcal/1000
|
||||
Sr=sum(Daten.Entropie)/CalInJoule/AuInKcal/1000
|
||||
dS=Sr-Sv
|
||||
|
||||
#Anzeige
|
||||
schreiben="Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J/mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J/mol*K]; Gewichtung; Entropie S [J/mol*K]\n"
|
||||
for i in range(0,len(Daten.Wellenzahl)):
|
||||
schreiben+=str(Daten.Wellenzahl[i])+";"+str(Daten.Frequenz[i])+";"+str(Daten.VibTemp[i])+";"+str(Daten.Sv[i])+";"+str(Daten.Inertia[i])+";"+str(Daten.AvInertia[i])+";"+str(Daten.Sr[i])+";"+str(Daten.Gewichtung[i])+";"+str(Daten.Entropie[i])+"\n"
|
||||
schreiben+="************************************************************************************************************\n"
|
||||
schreiben+="S(harmonic):\t"+str(Sv)+" au/K\t"+str(Sv*AuInKcal*1000)+" cal/mol*K\t"+str(Sv*AuInKcal*CalInJoule*1000)+" J/mol*K\n"
|
||||
schreiben+="S(Grimme):\t"+str(Sr)+ " au/K\t"+ str(Sr*AuInKcal*1000)+ " cal/mol*K\t"+ str(Sr*AuInKcal*CalInJoule*1000)+ " J/mol*K\n"
|
||||
schreiben+="S(G)-S(h):\t"+ str(dS)+ " au/K\t"+ str(dS*AuInKcal*1000)+ " cal/mol*K\t"+ str(dS*AuInKcal*CalInJoule*1000)+ " J/mol*K\n"
|
||||
schreiben+="************************************************************************************************************\n"
|
||||
|
||||
print(schreiben)
|
||||
|
||||
#Ausgabe
|
||||
ausgabe=open(ausgabedatei, "w")
|
||||
ausgabe.write(schreiben)
|
||||
ausgabe.close()
|
||||
else:
|
||||
print("Was soll ich tun?")
|
||||
|
||||
#Weitermachen
|
||||
abfrage=input("Noch eine Datei? [j/N]")
|
||||
if not abfrage=="j": wiederholen=False
|
||||
print("Copyright 2015 SAW")
|
||||
@ -0,0 +1,170 @@
|
||||
#!/usr/bin/env python3
|
||||
import math
|
||||
import os
|
||||
import glob
|
||||
###########################################
|
||||
version="0.8g"
|
||||
print ("Gibbs",version)
|
||||
###########################################
|
||||
Lichtgeschwindigkeit=299792458
|
||||
Planck=6.626176E-034
|
||||
Boltzmann=1.380662E-023
|
||||
R=8.31441
|
||||
Bav=1E-043
|
||||
Grenzwellen=100
|
||||
Grenze=Grenzwellen*Lichtgeschwindigkeit*100
|
||||
CalInJoule=4.184
|
||||
AuInKcal=627.506
|
||||
wiederholen=True
|
||||
|
||||
###########################################
|
||||
def is_number(s):
|
||||
try:
|
||||
float(s)
|
||||
return True
|
||||
except ValueError:
|
||||
return False
|
||||
###########################################
|
||||
def allindices(string2, sub, listindex=[], offset=0):
|
||||
i = string2.find(sub, offset)
|
||||
while i >= 0:
|
||||
listindex.append(i)
|
||||
i = string2.find(sub, i + 1)
|
||||
return listindex
|
||||
###########################################
|
||||
|
||||
for dateiname in glob.glob('*.log'):
|
||||
|
||||
class Daten:
|
||||
Wellenzahl=[]
|
||||
Frequenz=[]
|
||||
VibTemp=[]
|
||||
Sv=[]
|
||||
Inertia=[]
|
||||
AvInertia=[]
|
||||
Sr=[]
|
||||
Gewichtung=[]
|
||||
Entropie=[]
|
||||
pass
|
||||
|
||||
freq1=[]
|
||||
freq2=[]
|
||||
translation=[]
|
||||
rotation=[]
|
||||
Gesamtentropie=0
|
||||
GaussianEntropie=0
|
||||
|
||||
Temp=298.15
|
||||
|
||||
print("Log-File",dateiname,"wird verwendet...")
|
||||
ausgabedatei=dateiname+".gibbs"
|
||||
ausgabe = open(ausgabedatei,"w")
|
||||
print("Ausgabe",ausgabedatei,"wird verwendet...")
|
||||
print("Lese Datei",dateiname, "...")
|
||||
datei=open(dateiname)
|
||||
string = datei.read()
|
||||
|
||||
warten=input("Weiter?")
|
||||
|
||||
#E
|
||||
position=string.find("MP2=")
|
||||
ausschneiden=string[position+4:position+16]
|
||||
test=ausschneiden.find("\n")
|
||||
if not test==-1:
|
||||
print("MP2-Energie ist dösig angezeigt...")
|
||||
save1=string[position+4:position+4+test]
|
||||
save2=string[position+4+test+2:position+18]
|
||||
Energy=float(save1+save2)
|
||||
else:
|
||||
Energy=float(ausschneiden)
|
||||
#H
|
||||
position=string.find("Thermal correction to Enthalpy=")
|
||||
EnthalpyCorrection=float(string[position+49:position+59])
|
||||
Enthalpy=Energy+EnthalpyCorrection
|
||||
#S
|
||||
position=string.find("Total ")
|
||||
EntropyGaussian_cal=float(string[position+61:position+70])
|
||||
EntropyGaussian=EntropyGaussian_cal/AuInKcal/1000
|
||||
#G
|
||||
position=string.find("Sum of electronic and thermal Free Energies=")
|
||||
FreeEnergy=float(string[position+52:position+66])
|
||||
#Frequenzen
|
||||
#for line in string:
|
||||
# if "Frequencies" in line:
|
||||
# freq1.append(line)
|
||||
#for i in range(0,len(freq1)):
|
||||
# freq2+=freq1[i].split(" ")
|
||||
#for i in range(0,len(freq2)):
|
||||
# if is_number(freq2[i]):
|
||||
# ausgabe.write(freq2[i])
|
||||
# ausgabe.write("\n")
|
||||
#ausgabe.close()
|
||||
#for line in open(ausgabedatei):
|
||||
# if is_number(line):
|
||||
# if float(line)>0:
|
||||
# Daten.Wellenzahl.append(line)
|
||||
# else:
|
||||
# print("Imaginäre Frequenz", float(line), "wird ignoriert...")
|
||||
#print("Anzahl der Schwingungen:",len(Daten.Wellenzahl))
|
||||
|
||||
#Array initialisieren
|
||||
Daten.Frequenz=[0]*len(Daten.Wellenzahl)
|
||||
Daten.VibTemp=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Sv=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Inertia=[0]*len(Daten.Wellenzahl)
|
||||
Daten.AvInertia=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Sr=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Gewichtung=[0]*len(Daten.Wellenzahl)
|
||||
Daten.Entropie=[0]*len(Daten.Wellenzahl)
|
||||
|
||||
for i in range(0,len(Daten.Wellenzahl)):
|
||||
tmp=Daten.Wellenzahl[i]
|
||||
tmp2=float(tmp.replace("\n","0"))
|
||||
Daten.Wellenzahl[i]=tmp2
|
||||
tmp3=tmp2*Lichtgeschwindigkeit*100
|
||||
Daten.Frequenz[i]=tmp3
|
||||
tmp4=tmp3*Planck/Boltzmann
|
||||
Daten.VibTemp[i]=tmp4
|
||||
tmp5=R*((tmp4/Temp)/((math.exp(tmp4/Temp))-1)-math.log(1-(math.exp((-1)*tmp4/Temp))))
|
||||
Daten.Sv[i]=tmp5
|
||||
tmp6=Planck/(8*math.pi**2*tmp3)
|
||||
Daten.Inertia[i]=tmp6
|
||||
tmp7=(tmp6*Bav)/(tmp6+Bav)
|
||||
Daten.AvInertia[i]=tmp7
|
||||
tmp8=R*(0.5+math.log(((8*math.pi**3*tmp7*Boltzmann*Temp)/(Planck**2))**(0.5)))
|
||||
Daten.Sr[i]=tmp8
|
||||
tmp9=1/(1+(Grenze/tmp3)**4)
|
||||
Daten.Gewichtung[i]=tmp9
|
||||
tmp10=tmp9*tmp5+((1-tmp9)*tmp8)
|
||||
Daten.Entropie[i]=tmp10
|
||||
|
||||
#Berechnung
|
||||
Sv=sum(Daten.Sv)/CalInJoule/AuInKcal/1000
|
||||
Sr=sum(Daten.Entropie)/CalInJoule/AuInKcal/1000
|
||||
S=EntropyGaussian-Sv+Sr
|
||||
dG=EnthalpyCorrection-Temp*S+Energy
|
||||
#dG=Enthalpy-Temp*S
|
||||
#dG=FreeEnergy-EntropyGaussian+S
|
||||
|
||||
#Ausgabe
|
||||
schreiben="Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]\n"
|
||||
for i in range(0,len(Daten.Wellenzahl)):
|
||||
schreiben+=str(Daten.Wellenzahl[i])+";"+str(Daten.Frequenz[i])+";"+str(Daten.VibTemp[i])+";"+str(Daten.Sv[i])+";"+str(Daten.Inertia[i])+";"+str(Daten.AvInertia[i])+";"+str(Daten.Sr[i])+";"+str(Daten.Gewichtung[i])+";"+str(Daten.Entropie[i])+"\n"
|
||||
schreiben+="#############################################################################################################\n"
|
||||
schreiben+="E(Gaussian) = "+str(Energy)+" a.u.; "+str(Energy*AuInKcal)+" kcal/mol; "+str(Energy*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="H(Gaussian) = "+str(Enthalpy)+" a.u.; "+str(Enthalpy*AuInKcal)+" kcal/mol; "+str(Enthalpy*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="S(Gaussian) = "+str(EntropyGaussian)+" a.u.; "+str(EntropyGaussian*AuInKcal)+" cal/mol*K; "+str(EntropyGaussian*AuInKcal*CalInJoule)+" J/mol*K\n"
|
||||
schreiben+="G(Gaussian) = "+str(FreeEnergy)+" a.u.; "+str(FreeEnergy*AuInKcal)+" kcal/mol; "+str(FreeEnergy*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="S(korrigiert) = "+str(S)+" a.u.; "+str(S*AuInKcal)+" cal/mol*K; "+str(S*CalInJoule)+" J/mol*K\n"
|
||||
schreiben+="G(korrigiert) = "+str(dG)+" a.u.; "+str(dG*AuInKcal)+" kcal/mol; "+str(dG*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="#############################################################################################################\n"
|
||||
schreiben+="G(Gaussian)-G(korrigiert) = "+str(FreeEnergy-dG)+" a.u.; "+str(FreeEnergy*AuInKcal-dG*AuInKcal)+" kcal/mol; "+str(FreeEnergy*AuInKcal*CalInJoule-dG*AuInKcal*CalInJoule)+" kJ/mol\n"
|
||||
schreiben+="#############################################################################################################\n"
|
||||
ausgabe = open(ausgabedatei,"w")
|
||||
ausgabe.write(schreiben)
|
||||
ausgabe.close()
|
||||
|
||||
#Anzeige
|
||||
print(schreiben)
|
||||
|
||||
print("Copyright 2015 SAW")
|
||||
@ -0,0 +1,65 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J /mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J /mol*K]; Gewichtung; Entropie S [J /mol*K]
|
||||
31.1746;934590996116.6799;44.85358783166654;24.071344423251432;8.979489398732569e-48;8.978683158830177e-48;16.790257693780852;0.009356660742132648;16.858384352142554
|
||||
36.7391;1101410509370.78;52.85971427721222;22.70884766739547;7.619456933069354e-48;7.618876416062049e-48;16.10754351650396;0.017892583123590395;16.225657899747887
|
||||
53.0256;1589667496092.48;76.29250758395672;19.66978022739738;5.279185718025413e-48;5.2789070347191686e-48;14.58222413012815;0.07326521526703779;14.954965022777712
|
||||
74.5516;2235000741183.28;107.26382178412139;16.85896986807126;3.754875686232466e-48;3.75473470061211e-48;13.165858380004819;0.23600383193842242;14.037446842964307
|
||||
115.098;3450551233088.4004;165.6014271955103;13.309447990506463;2.4321186311641237e-48;2.432059480592375e-48;11.360470680394922;0.6370203925402302;12.602008971534179
|
||||
122.1992;3663439853363.36;175.81853657013676;12.825050703587497;2.290784147602671e-48;2.2907316718846672e-48;11.111590675981422;0.6903870164381573;12.294541232226422
|
||||
170.1208;5100093278892.64;244.76747880625175;10.184362879511898;1.6454895004592523e-48;1.6454624245478225e-48;9.736180149834679;0.8933431734253361;10.136561131838956
|
||||
246.0169;7375401116054.02;353.9657487898585;7.359326483379306;1.1378567497181225e-48;1.1378438026856125e-48;8.202643831644105;0.9734268193177144;7.381736107647252
|
||||
258.9979;7764561705783.821;372.6426339349082;6.980980957967602;1.0808272584825139e-48;1.0808155767331467e-48;7.988883882046935;0.9782595208111801;7.0028932505129
|
||||
294.6947;8834724847257.26;424.002701236796;6.053552178577128;9.499050719599923e-49;9.49896048849246e-49;7.452111216169123;0.986914502766432;6.071853018994519
|
||||
337.1474;10107424775430.92;485.0830649990059;5.127908103315119;8.302955627411877e-49;8.30288668891212e-49;6.8926382165702424;0.9923198023166199;5.141461579442732
|
||||
387.6456;11621322725688.48;557.7391840523719;4.222379899520154;7.221338000733875e-49;7.221285853387928e-49;6.312416220520002;0.9955909855687167;4.2315948998213475
|
||||
392.1247;11755602765551.26;564.1836518324499;4.150673521637415;7.138851243232786e-49;7.138800280399528e-49;6.264657007279457;0.9957881764596609;4.159577247046131
|
||||
447.9784;13430054566690.72;644.545190991687;3.355136150395554;6.248783204943103e-49;6.2487441578955564e-49;5.711066023390751;0.9975231785587059;3.360971368019174
|
||||
451.7014;13541667298804.12;649.9017924395738;3.307999223457368;6.197279667712528e-49;6.1972412616752616e-49;5.676659857449883;0.997603638806;3.3136753898824227
|
||||
467.5289;14016163811703.62;672.6741828280857;3.114953078317492;5.987479922839601e-49;5.987444073138424e-49;5.533487325492015;0.9979113862571063;3.1200044621838
|
||||
470.9609;14119052583289.219;677.6120974585309;3.0746121550656915;5.943847784598007e-49;5.943812455481511e-49;5.503082080711318;0.9979714826787937;3.0795383483738923
|
||||
508.9195;15257022782913.102;732.2264116459496;2.6617909592886244;5.500516097530715e-49;5.500485842019797e-49;5.18083911313168;0.9985114730841299;2.665540630267993
|
||||
524.6328;15728095665942.24;754.8344926373761;2.5074721141079275;5.335769898674431e-49;5.3357414283859304e-49;5.0544244382567225;0.9986817270311033;2.5108296925099216
|
||||
596.2552;17875281200328.16;857.8838215498482;1.9084493240411542;4.694835201600395e-49;4.694813160226305e-49;4.522428855401062;0.9992094527804073;1.910515798291743
|
||||
597.3321;17907565850130.18;859.433250531645;1.900608023057036;4.686371119344303e-49;4.686349157372957e-49;4.514927310637563;0.9992151338708783;1.9026599137165674
|
||||
663.2524;19883806727039.92;954.2784760017331;1.4758402485876052;4.2205952094516096e-49;4.2205773961028706e-49;4.079743169059777;0.9994835119074535;1.477185133440176
|
||||
675.7022;20257042341400.76;972.1910778566626;1.4066817512869734;4.1428308241371465e-49;4.142813661161013e-49;4.002432637396637;0.9995205201256364;1.4079263615957245
|
||||
738.6265;22143465397893.7;1062.7256995293105;1.1023717355764182;3.78989909256882e-49;3.7898847292881235e-49;3.632276845656871;0.9996641428682158;1.103221422250376
|
||||
749.1188;22458016638601.04;1077.8218771741301;1.0582479549293442;3.736817047038845e-49;3.736803083289382e-49;3.5736388502253655;0.9996825616953046;1.0590464363507934
|
||||
792.619;23762119826750.203;1140.4093696004986;0.8928111873684184;3.531734543453138e-49;3.5317220703483044e-49;3.3389859764530887;0.9997467018222803;0.8934307989848773
|
||||
834.7064;25023868336433.12;1200.9641447221195;0.7566578534110188;3.3536581270938895e-49;3.3536468801087747e-49;3.123903763539366;0.9997940434675168;0.757145403170204
|
||||
905.5425;27147481189846.5;1302.8821559557107;0.5714711045010836;3.0913180796012154e-49;3.091308523383287e-49;2.7852831906146314;0.9998513037331171;0.5718002900938688
|
||||
907.9077;27218388102012.66;1306.2851733461328;0.5661131465741072;3.0832648540124545e-49;3.0832553475196057e-49;2.7744391139641813;0.9998528469425526;0.566438108492049
|
||||
917.0144;27491400099739.52;1319.3877686739522;0.5459328443060827;3.052645522357428e-49;3.0526362037411892e-49;2.7329484477268293;0.9998586050278924;0.5462420773163273
|
||||
924.0614;27702663844892.12;1329.5268958303475;0.5307954482542189;3.0293656916058643e-49;3.0293565145771713e-49;2.701123709583922;0.9998628685325047;0.5310930685536415
|
||||
997.6915;29910038711070.703;1435.4648760259038;0.3950388589959703;2.805797084667237e-49;2.8057892121920456e-49;2.382410062274805;0.9998990814317085;0.39523942165246906
|
||||
1073.0653;32169688388150.74;1543.9116679175868;0.2911040044114782;2.6087134698114675e-49;2.608706664443253e-49;2.0796396131392836;0.9999245841480886;0.2912388883480843
|
||||
1096.5836;32874749284648.875;1577.7494760915963;0.26449948542298574;2.552764697645746e-49;2.5527581810547798e-49;1.9895107710034121;0.9999308482809424;0.26461877291877745
|
||||
1178.4132;35327938976764.555;1695.4847846707005;0.18910877390813083;2.3754994445897953e-49;2.375493801605589e-49;1.6903205438479423;0.9999481454243228;0.18918661860746275
|
||||
1178.5241;35331263675123.79;1695.6443460729495;0.1890224081059948;2.375275908313867e-49;2.3752702663916275e-49;1.6899293302677507;0.9999481649387738;0.18910020770819985
|
||||
1290.9681;38702249989858.984;1857.427234390487;0.1186237186519558;2.168388128333522e-49;2.1683834264366422e-49;1.3110861393689393;0.9999639983570263;0.11866664925828597
|
||||
1343.8614;40287951231732.125;1933.5293905450708;0.09510620654895308;2.083042121826911e-49;2.0830377827714685e-49;1.1441551340165992;0.9999693402389882;0.09513837013835892
|
||||
1391.613;41719508185475.41;2002.2337391077663;0.07783484356906648;2.011564926525753e-49;2.011560880140439e-49;0.9990008224711119;0.9999733366623996;0.07785940492854793
|
||||
1402.4379;42044030523335.81;2017.808457080699;0.07436919026351554;1.9960384000584154e-49;1.9960344158970733e-49;0.9667884791749893;0.9999741503769514;0.07439225896573523
|
||||
1435.8551;43045852976083.58;2065.8886671006635;0.06459704011997243;1.9495838417799145e-49;1.9495800409101685e-49;0.8688928098276532;0.9999764740417292;0.06461596194868797
|
||||
1460.7596;43792471103109.68;2101.720920863462;0.05814424888571629;1.91634537407612e-49;1.916341701703565e-49;0.797405591981282;0.9999780378190586;0.05816048467709635
|
||||
1796.8059;53866885730990.22;2585.2197382518666;0.013792939378204224;1.557942291984506e-49;1.5579398648041022e-49;-0.06335890122963063;0.999990406188668;0.013792199198001514
|
||||
1949.1198;58433141577846.836;2804.366893039215;0.007115697941705056;1.4361969449478087e-49;1.4361948822891065e-49;-0.40161893087905093;0.999993071441983;0.007112866000115721
|
||||
2116.7024;63457141535049.93;3045.482444422683;0.003415755162475206;1.3224910134260172e-49;1.3224892644458497e-49;-0.7445110452339013;0.9999950185172854;0.0034120293780472827
|
||||
2118.0849;63498587842368.42;3047.4715665021085;0.0033950603648485824;1.3216278073165448e-49;1.3216260606187923e-49;-0.7472253862910643;0.9999950315103923;0.003391330914960017
|
||||
3157.9801;94673861649408.58;4543.658548497978;3.25065751600302e-05;8.864273407224077e-50;8.86426554969674e-50;-2.4076955746450195;0.9999989945464602;3.008571643798861e-05
|
||||
3158.2;94680454085560.0;4543.974937608478;3.247422020292905e-05;8.86365620320842e-50;8.863648346775255e-50;-2.4079850434553065;0.9999989948264626;3.0053744716553865e-05
|
||||
3196.3013;95822702323559.55;4598.794566602938;2.7325992790530578e-05;8.757997570808744e-50;8.757989900563317e-50;-2.457838420155436;0.9999990419046372;2.4971123016701774e-05
|
||||
3203.525;96039263401445.0;4609.187927301057;2.6445844155637168e-05;8.738248966676656e-50;8.738241330983828e-50;-2.46722317118872;0.9999990505171656;2.4103232996193238e-05
|
||||
3205.8945;96110299224368.1;4612.597131472631;2.6163334148308483e-05;8.731790463152432e-50;8.73178283874262e-50;-2.4702969250885336;0.9999990533211311;2.3824731481262285e-05
|
||||
3206.0465;96114856069729.7;4612.815826992394;2.614531446228655e-05;8.731376485329465e-50;8.73136886164259e-50;-2.4704940244094327;0.9999990535006481;2.3806968722799763e-05
|
||||
3503.6073;105035504433374.34;5040.942233684412;6.761953761967329e-06;7.989822095921775e-50;7.989815712201164e-50;-2.839464520033281;0.9999993363516461;4.877543319622543e-06
|
||||
3504.0269;105048083724912.02;5041.545948421863;6.749038599799136e-06;7.988865331191616e-50;7.988858948999787e-50;-2.8399623661755506;0.9999993366694707;4.865200383458269e-06
|
||||
#############################################################################################################
|
||||
E(Gaussian) = -461.2456987 a.u.; -289434.4434084422 kcal/mol; -1210993.7112209222 kJ/mol
|
||||
H(Gaussian) = -461.0886597 a.u.; -289335.9004937082 kcal/mol; -1210581.4076656753 kJ/mol
|
||||
S(Gaussian) = 0.00018679343305083937 a.u.; 0.117214 cal/mol*K; 0.490423376 J/mol*K
|
||||
G(Gaussian) = -461.144352 a.u.; -289370.847746112 kcal/mol; -1210727.6269697326 kJ/mol
|
||||
S(korrigiert) = 0.00017826781480853753 a.u.; 0.11186412339924615 cal/mol*K; 0.000745872537158921 J/mol*K
|
||||
G(korrigiert) = -461.14181024898517 a.u.; -289369.25278209965 kcal/mol; -1210720.953640305 kJ/mol
|
||||
#############################################################################################################
|
||||
G(Gaussian)-G(korrigiert) = -0.002541751014859983 a.u.; -1.594964012329001 kcal/mol; -6.673329427605495 kJ/mol
|
||||
#############################################################################################################
|
||||
@ -0,0 +1,7 @@
|
||||
5
|
||||
Energy: 0.1551090
|
||||
C -2.80485 1.41074 -0.09883
|
||||
Br -0.86880 1.40015 -0.12149
|
||||
H -3.15461 0.93573 -1.01869
|
||||
F -3.26265 2.68736 -0.05920
|
||||
Cl -3.40466 0.51800 1.29821
|
||||
@ -0,0 +1,24 @@
|
||||
CONVERGENCY CRITERIA FULFILLED IN CYCLE 6
|
||||
|
||||
energy change : actual value = -0.8210E-06 threshold = 0.1000E-05
|
||||
geom. gradient : actual value = 0.1557E-03 threshold = 0.1000E-02
|
||||
|
||||
Job ended at Mo 4. Mai 13:55:31 CEST 2015
|
||||
on machine akhaberhauer
|
||||
by user sascha
|
||||
in directory /home/sascha/ownCloud/python/Gibbs/test
|
||||
|
||||
job.start file had been created with details about the job type:
|
||||
|
||||
Mo 4. Mai 13:52:50 CEST 2015
|
||||
jobex WAS CALLED AS: jobex
|
||||
AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED
|
||||
CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3)
|
||||
PROCEDURE WILL START WITH A dscf like STEP
|
||||
LOAD MODULES WILL BE TAKEN FROM DIRECTORY /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp
|
||||
DSCF = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/ridft
|
||||
GRAD = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/rdgrad
|
||||
STATPT = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/statpt
|
||||
|
||||
@ -0,0 +1,209 @@
|
||||
$jbas
|
||||
*
|
||||
c universal
|
||||
# c (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1}
|
||||
*
|
||||
7 s
|
||||
1861.0916331 0.74417100000E-01
|
||||
642.99397640 0.16539570000
|
||||
235.11057250 0.55764840000
|
||||
90.702889400 1.3108298000
|
||||
36.779455200 2.1694681000
|
||||
15.604627300 1.7668846000
|
||||
6.8907294000 0.29307690000
|
||||
1 s
|
||||
3.1478850000 -0.17087020000
|
||||
1 s
|
||||
1.4777287000 0.16415530000
|
||||
1 s
|
||||
0.70764660000 0.41499410000
|
||||
1 s
|
||||
0.34301220000 0.16243660000
|
||||
1 s
|
||||
0.16694530000 0.20767500000E-01
|
||||
2 p
|
||||
13.547289200 -0.20647700000E-01
|
||||
5.4669419000 -0.11528200000E-01
|
||||
1 p
|
||||
2.1751721000 0.45591400000E-01
|
||||
1 p
|
||||
0.85821940000 0.28360000000E-02
|
||||
1 p
|
||||
0.33767200000 0.18187500000E-01
|
||||
2 d
|
||||
5.9287253000 -0.22594800000E-01
|
||||
1.9809209000 -0.47682700000E-01
|
||||
1 d
|
||||
0.80554170000 -0.36537200000E-01
|
||||
1 d
|
||||
0.35312440000 -0.14541700000E-01
|
||||
2 f
|
||||
1.6755626000 0.88798000000E-02
|
||||
0.59975360000 0.69903000000E-02
|
||||
1 g
|
||||
1.0024600000 -0.22192000000E-02
|
||||
*
|
||||
br universal
|
||||
# br (19s5p5d3f1g) / [8s4p3d2f1g] {(12)1111111/2111/311/21/1}
|
||||
*
|
||||
12 s
|
||||
181929.69074 0.97038200000
|
||||
21782.506235 3.1341819000
|
||||
7843.2391724 11.044380100
|
||||
2608.0271777 24.691677800
|
||||
1564.9696465 12.312394800
|
||||
920.57035450 24.628439800
|
||||
552.39633800 16.266864600
|
||||
191.14059070 -3.1865943000
|
||||
108.04844260 5.1797612000
|
||||
64.835418300 25.841969100
|
||||
38.138480300 15.577103000
|
||||
22.434399500 -9.1953776000
|
||||
1 s
|
||||
13.196705200 -1.3048405000
|
||||
1 s
|
||||
7.9187991000 8.5738870000
|
||||
1 s
|
||||
4.6581170000 9.2928352000
|
||||
1 s
|
||||
2.6331523000 0.56173680000
|
||||
1 s
|
||||
0.55771800000 0.86005210000
|
||||
1 s
|
||||
0.31526830000 0.25960040000
|
||||
1 s
|
||||
0.18545190000 0.72146300000E-01
|
||||
2 p
|
||||
8.4481854000 0.13469000000E-01
|
||||
3.0812881000 -0.38977700000E-01
|
||||
1 p
|
||||
1.1536778000 0.50045300000E-01
|
||||
1 p
|
||||
0.43894780000 -0.87970000000E-02
|
||||
1 p
|
||||
0.16791580000 0.62473000000E-02
|
||||
3 d
|
||||
8.7933629000 -0.19441100000E-01
|
||||
3.5598266000 0.20120400000E-01
|
||||
1.4866514000 -0.15826700000E-01
|
||||
1 d
|
||||
0.63284840000 -0.10389600000E-01
|
||||
1 d
|
||||
0.27114150000 -0.13798800000E-01
|
||||
2 f
|
||||
3.4681858000 -0.29576000000E-02
|
||||
0.87080070000 0.12409400000E-01
|
||||
1 f
|
||||
0.21864270000 0.49360000000E-03
|
||||
1 g
|
||||
1.1078575000 -0.27251000000E-02
|
||||
*
|
||||
h universal
|
||||
# h (5s2p1d) / [3s1p1d] {311/2/1}
|
||||
*
|
||||
3 s
|
||||
15.675292700 0.18688600000E-01
|
||||
3.6063578000 0.63167000000E-01
|
||||
1.2080016000 0.12046090000
|
||||
1 s
|
||||
0.47267940000 0.59248500000E-01
|
||||
1 s
|
||||
0.20181000000 0.51272000000E-02
|
||||
2 p
|
||||
2.0281365000 1.0000000000
|
||||
0.53587300000 1.0000000000
|
||||
1 d
|
||||
2.2165124000 0.33116000000E-02
|
||||
*
|
||||
f universal
|
||||
# f (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1}
|
||||
*
|
||||
7 s
|
||||
3514.9201549 0.18058350000
|
||||
1231.2458815 0.36760840000
|
||||
454.13673360 1.2707881000
|
||||
175.83762580 2.8274164000
|
||||
71.208177500 4.3588226000
|
||||
30.031688300 2.7180994000
|
||||
13.125902300 -0.80472600000E-01
|
||||
1 s
|
||||
5.9126861000 -0.23370000000E-02
|
||||
1 s
|
||||
2.7284431000 1.1236274000
|
||||
1 s
|
||||
1.2813993000 0.99990420000
|
||||
1 s
|
||||
0.60827930000 0.31195790000
|
||||
1 s
|
||||
0.28978940000 0.31229500000E-01
|
||||
2 p
|
||||
49.374040900 -0.34633200000E-01
|
||||
13.487495600 -0.96069000000E-02
|
||||
1 p
|
||||
3.9664900000 0.76206700000E-01
|
||||
1 p
|
||||
1.2226629000 -0.10332900000E-01
|
||||
1 p
|
||||
0.38303170000 0.18853000000E-02
|
||||
2 d
|
||||
29.971914000 -0.11331600000E-01
|
||||
6.7860915000 -0.46763900000E-01
|
||||
1 d
|
||||
1.8137313000 -0.16760400000E-01
|
||||
1 d
|
||||
0.51578400000 -0.50777000000E-02
|
||||
2 f
|
||||
2.8301877000 1.0000000000
|
||||
0.91559620000 1.0000000000
|
||||
1 g
|
||||
1.6097500000 -0.54110000000E-03
|
||||
*
|
||||
cl universal
|
||||
# cl (14s5p5d2f1g) / [8s4p3d1f1g] {71111111/2111/311/2/1}
|
||||
*
|
||||
7 s
|
||||
8044.2766240 0.83066050000
|
||||
2924.5123954 1.6146203000
|
||||
1110.8168739 5.0051398000
|
||||
439.90507610 9.9863273000
|
||||
181.19872870 11.344397000
|
||||
77.414830200 2.6726629000
|
||||
34.197727300 -1.6043227000
|
||||
1 s
|
||||
15.564839700 5.7539291000
|
||||
1 s
|
||||
7.2707873000 6.0638907000
|
||||
1 s
|
||||
3.4711900000 -0.31993260000
|
||||
1 s
|
||||
1.6860808000 -0.39473200000
|
||||
1 s
|
||||
0.82931250000 0.93340360000
|
||||
1 s
|
||||
0.41101240000 0.48641750000
|
||||
1 s
|
||||
0.20421900000 0.78177800000E-01
|
||||
2 p
|
||||
12.256499300 0.56308600000E-01
|
||||
4.8922575000 -0.56300700000E-01
|
||||
1 p
|
||||
1.9265460000 0.46922200000E-01
|
||||
1 p
|
||||
0.75259890000 -0.71758000000E-02
|
||||
1 p
|
||||
0.29321890000 -0.16232500000E-01
|
||||
3 d
|
||||
28.437050400 -0.26540400000E-01
|
||||
7.2772298000 0.13484800000E-01
|
||||
2.3111621000 -0.13645200000E-01
|
||||
1 d
|
||||
0.85809430000 -0.13160800000E-01
|
||||
1 d
|
||||
0.33762270000 -0.45372000000E-02
|
||||
2 f
|
||||
1.2035685000 1.0000000000
|
||||
0.47000000000 1.0000000000
|
||||
1 g
|
||||
0.75211000000 -0.26699000000E-02
|
||||
*
|
||||
$end
|
||||
@ -0,0 +1,161 @@
|
||||
$basis
|
||||
*
|
||||
c 6-31G*
|
||||
# c (10s4p1d) / [3s2p1d] {631/31/1}
|
||||
*
|
||||
6 s
|
||||
3047.5249000 0.18347000000E-02
|
||||
457.36951000 0.14037300000E-01
|
||||
103.94869000 0.68842600000E-01
|
||||
29.210155000 0.23218440000
|
||||
9.2866630000 0.46794130000
|
||||
3.1639270000 0.36231200000
|
||||
3 s
|
||||
7.8682724000 -0.11933240000
|
||||
1.8812885000 -0.16085420000
|
||||
0.54424930000 1.1434564000
|
||||
1 s
|
||||
0.16871440000 1.0000000000
|
||||
3 p
|
||||
7.8682724000 0.68999100000E-01
|
||||
1.8812885000 0.31642400000
|
||||
0.54424930000 0.74430830000
|
||||
1 p
|
||||
0.16871440000 1.0000000000
|
||||
1 d
|
||||
0.80000000000 1.0000000000
|
||||
*
|
||||
br 6-31G*
|
||||
# br (22s16p5d) / [5s4p3d] {66631/6631/311}
|
||||
*
|
||||
6 s
|
||||
113718.20000 0.17176960000E-02
|
||||
17074.440000 0.13167440000E-01
|
||||
3889.5760000 0.65045530000E-01
|
||||
1097.0960000 0.22695050000
|
||||
352.06240000 0.47683570000
|
||||
120.70020000 0.35836770000
|
||||
6 s
|
||||
2471.1380000 0.22436870000E-02
|
||||
589.38380000 0.29948530000E-01
|
||||
191.87380000 0.12560090000
|
||||
72.953390000 -0.98327860000E-03
|
||||
30.058390000 -0.60131410000
|
||||
12.529270000 -0.49139830000
|
||||
6 p
|
||||
2471.1380000 0.37901820000E-02
|
||||
589.38380000 0.29959790000E-01
|
||||
191.87380000 0.13182280000
|
||||
72.953390000 0.34327080000
|
||||
30.058390000 0.46423450000
|
||||
12.529270000 0.20793870000
|
||||
6 s
|
||||
109.64110000 -0.59756830000E-02
|
||||
38.589480000 0.55421220000E-01
|
||||
16.378180000 0.26812000000
|
||||
7.2218360000 -0.15436060000
|
||||
3.2636970000 -0.72063060000
|
||||
1.4654990000 -0.33164370000
|
||||
6 p
|
||||
109.64110000 -0.69074830000E-02
|
||||
38.589480000 -0.30414320000E-01
|
||||
16.378180000 0.46027250000E-01
|
||||
7.2218360000 0.36506890000
|
||||
3.2636970000 0.49492320000
|
||||
1.4654990000 0.20903940000
|
||||
3 s
|
||||
2.1036510000 0.30290290000
|
||||
0.75470500000 -0.21526590000
|
||||
0.30051400000 -0.96339410000
|
||||
3 p
|
||||
2.1036510000 -0.28267140000E-01
|
||||
0.75470500000 0.35030650000
|
||||
0.30051400000 0.71824460000
|
||||
1 s
|
||||
0.10907100000 1.0000000000
|
||||
1 p
|
||||
0.10907100000 1.0000000000
|
||||
3 d
|
||||
62.255140000 0.77042290000E-01
|
||||
17.312840000 0.37073840000
|
||||
5.6079150000 0.70976280000
|
||||
1 d
|
||||
1.7464860000 1.0000000000
|
||||
1 d
|
||||
0.43660000000 1.0000000000
|
||||
*
|
||||
h 6-31G*
|
||||
# h (4s) / [2s] {31}
|
||||
*
|
||||
3 s
|
||||
18.731137000 0.33494600000E-01
|
||||
2.8253937000 0.23472695000
|
||||
0.64012170000 0.81375733000
|
||||
1 s
|
||||
0.16127780000 1.0000000000
|
||||
*
|
||||
f 6-31G*
|
||||
# f (10s4p1d) / [3s2p1d] {631/31/1}
|
||||
*
|
||||
6 s
|
||||
7001.7130900 0.18196169000E-02
|
||||
1051.3660900 0.13916079600E-01
|
||||
239.28569000 0.68405324500E-01
|
||||
67.397445300 0.23318576000
|
||||
21.519957300 0.47126743900
|
||||
7.4031013000 0.35661854600
|
||||
3 s
|
||||
20.847952800 -0.10850697500
|
||||
4.8083083400 -0.14645165800
|
||||
1.3440698600 1.1286885800
|
||||
1 s
|
||||
0.35815139300 1.0000000000
|
||||
3 p
|
||||
20.847952800 0.71628724300E-01
|
||||
4.8083083400 0.34591210300
|
||||
1.3440698600 0.72246995700
|
||||
1 p
|
||||
0.35815139300 1.0000000000
|
||||
1 d
|
||||
0.80000000000 1.0000000000
|
||||
*
|
||||
cl 6-31G*
|
||||
# cl (16s10p1d) / [4s3p1d] {6631/631/1}
|
||||
*
|
||||
6 s
|
||||
25180.100000 0.18330000000E-02
|
||||
3780.3500000 0.14034000000E-01
|
||||
860.47400000 0.69097000000E-01
|
||||
242.14500000 0.23745200000
|
||||
77.334900000 0.48303400000
|
||||
26.247000000 0.33985600000
|
||||
6 s
|
||||
491.76500000 -0.22974000000E-02
|
||||
116.98400000 -0.30714000000E-01
|
||||
37.415300000 -0.11252800000
|
||||
13.783400000 0.45016000000E-01
|
||||
5.4521500000 0.58935300000
|
||||
2.2258800000 0.46520600000
|
||||
3 s
|
||||
3.1864900000 -0.25183000000
|
||||
1.1442700000 0.61589000000E-01
|
||||
0.42037700000 1.0601800000
|
||||
1 s
|
||||
0.14265700000 1.0000000000
|
||||
6 p
|
||||
491.76500000 0.39894000000E-02
|
||||
116.98400000 0.30318000000E-01
|
||||
37.415300000 0.12988000000
|
||||
13.783400000 0.32795100000
|
||||
5.4521500000 0.45352700000
|
||||
2.2258800000 0.25215400000
|
||||
3 p
|
||||
3.1864900000 -0.14299000000E-01
|
||||
1.1442700000 0.32357200000
|
||||
0.42037700000 0.74350700000
|
||||
1 p
|
||||
0.14265700000 1.0000000000
|
||||
1 d
|
||||
0.75000000000 1.0000000000
|
||||
*
|
||||
$end
|
||||
@ -0,0 +1,118 @@
|
||||
$title
|
||||
$operating system unix
|
||||
$symmetry c1
|
||||
$uff
|
||||
1000 1 0 ! maxcycle,modus,nqeq
|
||||
111111 ! iterm
|
||||
0.10D-07 0.10D-04 ! econv,gconv
|
||||
0.00 1.10 ! qtot,dfac
|
||||
0.10D+03 0.10D-04 0.30 ! epssteep,epssearch,dqmax
|
||||
25 0.10 0.00 ! mxls,dhls,ahls
|
||||
1.00 0.00 0.00 ! alpha,beta,gamma
|
||||
F F F ! transform,lnumhess,lmd
|
||||
$uffhessian file=uffhessian0-0
|
||||
$ufftopology file=ufftopology
|
||||
$coord file=coord
|
||||
$forceinit on
|
||||
diag=default
|
||||
$hessian file=uffhessian0-0
|
||||
$redundant file=coord
|
||||
$user-defined bonds file=coord
|
||||
$atoms
|
||||
c 1 \
|
||||
basis =c 6-31G* \
|
||||
jbas =c universal
|
||||
br 2 \
|
||||
basis =br 6-31G* \
|
||||
jbas =br universal
|
||||
h 3 \
|
||||
basis =h 6-31G* \
|
||||
jbas =h universal
|
||||
f 4 \
|
||||
basis =f 6-31G* \
|
||||
jbas =f universal
|
||||
cl 5 \
|
||||
basis =cl 6-31G* \
|
||||
jbas =cl universal
|
||||
$basis file=basis
|
||||
$rundimensions
|
||||
dim(fock,dens)=3864
|
||||
natoms=5
|
||||
nshell=34
|
||||
nbf(CAO)=86
|
||||
nbf(AO)=80
|
||||
dim(trafo[SAO<-->AO/CAO])=98
|
||||
rhfshells=1
|
||||
$scfmo file=mos
|
||||
$scfiterlimit 30
|
||||
$thize 0.10000000E-04
|
||||
$thime 5
|
||||
$scfdump
|
||||
$scfintunit
|
||||
unit=30 size=0 file=twoint
|
||||
$scfdiis
|
||||
$scforbitalshift automatic=.1
|
||||
$drvopt
|
||||
cartesian on
|
||||
basis off
|
||||
global off
|
||||
hessian on
|
||||
dipole on
|
||||
nuclear polarizability
|
||||
$interconversion off
|
||||
qconv=1.d-7
|
||||
maxiter=25
|
||||
$optimize
|
||||
internal on
|
||||
redundant on
|
||||
cartesian off
|
||||
global off
|
||||
basis off logarithm
|
||||
$coordinateupdate
|
||||
dqmax=0.3
|
||||
interpolate on
|
||||
statistics 5
|
||||
$forceupdate
|
||||
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
|
||||
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
|
||||
$energy file=energy
|
||||
$grad file=gradient
|
||||
$forceapprox file=forceapprox
|
||||
$lock off
|
||||
$dft
|
||||
functional b3-lyp
|
||||
gridsize m3
|
||||
$scfconv 6
|
||||
$scfdamp start=0.700 step=0.050 min=0.050
|
||||
$disp3
|
||||
$scfinstab rpas
|
||||
$soes all
|
||||
$rpacor 4000
|
||||
$denconv 1d-7
|
||||
$last SCF energy change = -.15705245E-06
|
||||
$charge from ridft
|
||||
-0.000 (not to be modified here)
|
||||
$dipole from force
|
||||
x -0.19371781028644 y -0.22406518910759 z -0.43573435738969 a.u.
|
||||
| dipole | = 1.3391902927 debye
|
||||
$optinfo file=optinfo
|
||||
$hessapprox file=hessapprox
|
||||
$ricore 500
|
||||
$rij
|
||||
$jbas file=auxbasis
|
||||
$dipgrad file=dipgrad
|
||||
$hessian (projected) file=hessian
|
||||
$vibrational normal modes file=vib_normal_modes
|
||||
$vibrational reduced masses
|
||||
13.3523678887 23.5541290095 37.5092137615 35.6567554399 40.8032449606
|
||||
19.3883590016 27.2012673177 20.9605350297 17.8138990655 5.5745075197
|
||||
7.8566248061 9.2452922115 1.0977956252 1.1441875609 1.0897532670
|
||||
$nvibro 15
|
||||
$vibrational spectrum file=vibspectrum
|
||||
$spectrum nm
|
||||
$closed shells
|
||||
a 1-34 ( 2 )
|
||||
$last step force
|
||||
$orbital_max_rnorm 0.97165614039530E-04
|
||||
$end
|
||||
$TMPDIR /scratch/turbomol
|
||||
@ -0,0 +1,10 @@
|
||||
$convcrit
|
||||
energy 6.0000000
|
||||
cartesian gradient 3.0000000
|
||||
cycles 100
|
||||
previous value -3172.3307143180
|
||||
$convinfo
|
||||
energy change : actual value = -0.8210E-06 threshold = 0.1000E-05
|
||||
geom. gradient : actual value = 0.1557E-03 threshold = 0.1000E-02
|
||||
$convergence reached
|
||||
$end
|
||||
@ -0,0 +1,67 @@
|
||||
$coord
|
||||
-5.30892633430020 2.67177336891217 -0.18681002455905 c
|
||||
-1.58016443939780 2.70262510344111 -0.23112396213131 br
|
||||
-5.92254748540430 1.74003352834455 -1.91713859055691 h
|
||||
-6.15512883774809 5.06458834122351 -0.11520042320180 f
|
||||
-6.53616421033710 0.95831793937699 2.45027300044906 cl
|
||||
$user-defined bonds
|
||||
$redundant
|
||||
number_of_atoms 5
|
||||
degrees_of_freedom 9
|
||||
internal_coordinates 9
|
||||
frozen_coordinates 0
|
||||
# definitions of redundant internals
|
||||
1 k 1.0000000000000 stre 1 4 val= 2.53905
|
||||
2 k 1.0000000000000 stre 1 3 val= 2.05881
|
||||
3 k 1.0000000000000 stre 1 5 val= 3.37583
|
||||
4 k 1.0000000000000 stre 1 2 val= 3.72915
|
||||
5 k 0.1893832987600 bend 3 4 1 val= 0.54186
|
||||
0.4006261627275 bend 5 4 1
|
||||
0.5176716408283 bend 5 3 1
|
||||
-0.3921074604103 bend 2 4 1
|
||||
-0.6086634119957 bend 2 3 1
|
||||
-0.1069079349701 bend 2 5 1
|
||||
6 k -0.8239301654208 bend 3 4 1 val= -0.30263
|
||||
0.0502160841591 bend 5 4 1
|
||||
0.4032169540645 bend 5 3 1
|
||||
-0.1153214871755 bend 2 4 1
|
||||
0.1317249128237 bend 2 3 1
|
||||
0.3540946445422 bend 2 5 1
|
||||
7 k -0.2525523837893 bend 3 4 1 val= 0.68686
|
||||
0.5385498498433 bend 5 4 1
|
||||
-0.4693788151261 bend 5 3 1
|
||||
0.4453437170128 bend 2 4 1
|
||||
-0.4417986360610 bend 2 3 1
|
||||
0.1798549957011 bend 2 5 1
|
||||
8 k 0.0074302741159 bend 3 4 1 val= 0.29968
|
||||
-0.5588728937419 bend 5 4 1
|
||||
0.3602565844506 bend 5 3 1
|
||||
0.5940898775891 bend 2 4 1
|
||||
-0.4501611019667 bend 2 3 1
|
||||
0.0472575142114 bend 2 5 1
|
||||
9 k -0.2340229993065 bend 3 4 1 val= -1.57876
|
||||
0.2606514034483 bend 5 4 1
|
||||
0.2294816986304 bend 5 3 1
|
||||
0.3391382173038 bend 2 4 1
|
||||
0.2183494218357 bend 2 3 1
|
||||
-0.8135975855531 bend 2 5 1
|
||||
9 non zero eigenvalues of BmBt
|
||||
1 2.957938442 1 0
|
||||
1
|
||||
2 2.892825666 2 0
|
||||
2
|
||||
3 2.694980177 3 0
|
||||
3
|
||||
4 1.000000000 4 0
|
||||
4
|
||||
5 0.602703846 5 0
|
||||
5
|
||||
6 0.564808698 6 0
|
||||
6
|
||||
7 0.385989490 7 0
|
||||
7
|
||||
8 0.361981895 8 0
|
||||
8
|
||||
9 0.268879200 9 0
|
||||
9
|
||||
$end
|
||||
@ -0,0 +1,17 @@
|
||||
$dipgrad cartesian dipole gradients
|
||||
0.17272957034039D+01 -.89275552026969D-03 -.37425129869792D+00
|
||||
-.11747710045341D+00 0.12328009071865D+01 -.47281412512931D+00
|
||||
-.46361215885462D+00 -.35778002853183D+00 0.86617154868490D+00
|
||||
-.68397267202588D+00 -.26052080745281D-01 0.13883522343148D+00
|
||||
-.83457049322362D-02 -.84152479541348D-01 0.22282368663849D-01
|
||||
0.56478541869957D-01 0.25296976455473D-01 -.93367833982529D-01
|
||||
-.15532442897993D+00 -.49342589493407D-01 0.14290710809962D-01
|
||||
-.23814827478427D-01 0.66495632788270D-02 0.42278858765197D-01
|
||||
0.42634309167373D-01 0.12746341379955D-01 -.64887998600093D-01
|
||||
-.52839873992560D+00 0.23098467857116D+00 -.70605691173939D-02
|
||||
0.34976327098611D+00 -.86409718020091D+00 0.14528658276035D+00
|
||||
0.23227191481498D-01 0.34891244429121D-01 -.29854916844863D+00
|
||||
-.35959986305056D+00 -.15469725281267D+00 0.22818593357424D+00
|
||||
-.20012563812259D+00 -.29120081130019D+00 0.26296631493989D+00
|
||||
0.34127211633614D+00 0.28484546626718D+00 -.40936654823158D+00
|
||||
$end
|
||||
@ -0,0 +1,18 @@
|
||||
$energy SCF SCFKIN SCFPOT
|
||||
1 -3165.407049481 3151.384875191 -6316.791924672
|
||||
2 -3165.412600119 3151.261907220 -6316.674507339
|
||||
3 -3165.413906065 3151.177241119 -6316.591147184
|
||||
4 -3165.416844186 3151.144938398 -6316.561782584
|
||||
5 -3165.416844209 3151.144709236 -6316.561553445
|
||||
6 -3165.416862283 3151.130001676 -6316.546863959
|
||||
7 -3165.416863834 3151.127592339 -6316.544456173
|
||||
8 -3165.416863925 3151.127607032 -6316.544470957
|
||||
9 -3165.416863947 3151.127416540 -6316.544280487
|
||||
10 -3172.325717666 3167.598735230 -6339.924452896
|
||||
11 -3172.330173470 3167.787034189 -6340.117207658
|
||||
12 -3172.330682577 3167.883507088 -6340.214189665
|
||||
13 -3172.330709304 3167.869023185 -6340.199732489
|
||||
14 -3172.330713497 3167.865984160 -6340.196697657
|
||||
15 -3172.330714318 3167.868657421 -6340.199371739
|
||||
16 -3172.330714475 3167.868974236 -6340.199688711
|
||||
$end
|
||||
@ -0,0 +1,89 @@
|
||||
$title
|
||||
$operating system unix
|
||||
$symmetry c1
|
||||
$uff
|
||||
1000 1 0 ! maxcycle,modus,nqeq
|
||||
111111 ! iterm
|
||||
0.10D-07 0.10D-04 ! econv,gconv
|
||||
0.00 1.10 ! qtot,dfac
|
||||
0.10D+03 0.10D-04 0.30 ! epssteep,epssearch,dqmax
|
||||
25 0.10 0.00 ! mxls,dhls,ahls
|
||||
1.00 0.00 0.00 ! alpha,beta,gamma
|
||||
F F F ! transform,lnumhess,lmd
|
||||
$uffhessian file=uffhessian0-0
|
||||
$ufftopology file=ufftopology
|
||||
$coord file=coord
|
||||
$forceinit on
|
||||
carthess
|
||||
$hessian file=uffhessian0-0
|
||||
$redundant file=coord
|
||||
$user-defined bonds file=coord
|
||||
$atoms
|
||||
c 1 \
|
||||
basis =c sto-3g hondo
|
||||
br 2 \
|
||||
basis =br def-SV(P)
|
||||
h 3 \
|
||||
basis =h sto-3g hondo
|
||||
f 4 \
|
||||
basis =f sto-3g hondo
|
||||
cl 5 \
|
||||
basis =cl sto-3g hondo
|
||||
$basis file=basis
|
||||
$rundimensions
|
||||
dim(fock,dens)=1609
|
||||
natoms=5
|
||||
nshell=24
|
||||
nbf(CAO)=55
|
||||
nbf(AO)=52
|
||||
dim(trafo[SAO<-->AO/CAO])=61
|
||||
rhfshells=1
|
||||
$scfmo file=mos
|
||||
$closed shells
|
||||
a 1-34 ( 2 )
|
||||
$scfiterlimit 30
|
||||
$thize 0.10000000E-04
|
||||
$thime 5
|
||||
$scfdump
|
||||
$scfintunit
|
||||
unit=30 size=0 file=twoint
|
||||
$scfdiis
|
||||
$scforbitalshift automatic=.1
|
||||
$drvopt
|
||||
cartesian on
|
||||
basis off
|
||||
global off
|
||||
hessian on
|
||||
dipole on
|
||||
nuclear polarizability
|
||||
$interconversion off
|
||||
qconv=1.d-7
|
||||
maxiter=25
|
||||
$optimize
|
||||
internal on
|
||||
redundant on
|
||||
cartesian off
|
||||
global off
|
||||
basis off logarithm
|
||||
$coordinateupdate
|
||||
dqmax=0.3
|
||||
interpolate on
|
||||
statistics 5
|
||||
$forceupdate
|
||||
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
|
||||
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
|
||||
$energy file=energy
|
||||
$grad file=gradient
|
||||
$forceapprox file=forceapprox
|
||||
$lock off
|
||||
$dft
|
||||
functional b3-lyp
|
||||
gridsize m3
|
||||
$scfconv 6
|
||||
$scfdamp start=0.700 step=0.050 min=0.050
|
||||
$disp3
|
||||
$scfinstab rpas
|
||||
$soes all
|
||||
$rpacor 4000
|
||||
$denconv 1d-7
|
||||
$end
|
||||
@ -0,0 +1,145 @@
|
||||
$grad cartesian gradients
|
||||
cycle = 1 SCF energy = -3165.4070494810 |dE/dxyz| = 0.071180
|
||||
-5.29060707929407 2.65713753351282 -0.20807458575654 c
|
||||
-1.63736017710797 2.66876799403781 -0.15497625009157 br
|
||||
-5.96101996489815 1.73507719280169 -1.96747768749612 h
|
||||
-6.16996905474801 5.11382185551130 -0.12353577328982 f
|
||||
-6.44397503113930 0.96253370543471 2.45406429663404 cl
|
||||
0.19562552697738D-01 -.31509690335644D-01 0.23954699721823D-01
|
||||
-.24544057316625D-01 -.24956573106101D-02 0.25811566347933D-02
|
||||
-.24624570216295D-02 0.88778450527482D-02 0.72837979760172D-02
|
||||
-.82215244740446D-02 -.27699647910071D-02 0.18293577720690D-02
|
||||
0.15606924992461D-01 0.27845958893590D-01 -.35586608661532D-01
|
||||
cycle = 2 SCF energy = -3165.4126001190 |dE/dxyz| = 0.033010
|
||||
-5.31594454879774 2.67772385560093 -0.20769263746967 c
|
||||
-1.59391875907876 2.69780785325450 -0.18961643381697 br
|
||||
-5.94806006910359 1.71976914286752 -1.98623064373102 h
|
||||
-6.13969120449729 5.15383484748052 -0.14595703985184 f
|
||||
-6.50531672571011 0.88820258209486 2.52949675486949 cl
|
||||
0.17056981930542D-01 -.18066664844903D-01 0.91715276734109D-02
|
||||
-.12557029973767D-01 -.76562609225750D-03 0.19704139401505D-03
|
||||
-.15698687252212D-02 0.45967398638295D-02 -.65217431813343D-03
|
||||
-.61997966953632D-02 0.76202682471792D-02 -.13342500302520D-02
|
||||
0.31848305959352D-02 0.66154241971716D-02 -.73247193692316D-02
|
||||
cycle = 3 SCF energy = -3165.4139060650 |dE/dxyz| = 0.006757
|
||||
-5.34674254372133 2.70326258900498 -0.22168845011586 c
|
||||
-1.54924516191215 2.72025894311883 -0.20072585181755 br
|
||||
-5.95686817881701 1.68751049786602 -1.97943363132830 h
|
||||
-6.11469321531358 5.16037236214074 -0.13734179934701 f
|
||||
-6.53538220742341 0.86593388916776 2.53918973260872 cl
|
||||
0.53027331727283D-02 -.73674090750011D-03 0.10491559326609D-03
|
||||
-.37543085996159D-02 0.45259743624548D-03 0.25350836018490D-03
|
||||
-.12191801003796D-02 0.52282962805167D-03 -.23156818654085D-04
|
||||
-.10915897124354D-03 -.66518260436864D-03 0.19831891903022D-04
|
||||
-.28266863399762D-03 0.50131506787410D-03 -.27071306563320D-03
|
||||
cycle = 5 SCF energy = -3165.4168442090 |dE/dxyz| = 0.002813
|
||||
-5.35981998755218 2.71008131300663 -0.22047793100066 c
|
||||
-1.53606615815446 2.71493011402283 -0.20639163499567 br
|
||||
-5.94760752632933 1.68231800778993 -1.97814163966592 h
|
||||
-6.12079768477790 5.16814904039275 -0.13602741535339 f
|
||||
-6.53863995037361 0.86185980608618 2.54103862101565 cl
|
||||
0.19221598782773D-02 0.22923305843570D-03 -.99736494489555D-03
|
||||
-.13025926740511D-02 0.19729908873511D-03 0.54433072415705D-04
|
||||
-.27498498625156D-03 -.31118403830149D-03 0.19568612953380D-03
|
||||
0.70077898646659D-04 0.52019499602807D-03 0.22625528864362D-03
|
||||
-.46522379813396D-03 -.55342574410666D-03 0.61059745444325D-03
|
||||
cycle = 6 SCF energy = -3165.4168622830 |dE/dxyz| = 0.001026
|
||||
-5.36612504821454 2.71096603489037 -0.21807052916974 c
|
||||
-1.52776557341909 2.71042113642491 -0.20785644276819 br
|
||||
-5.94379520999479 1.68567167726647 -1.98020273106147 h
|
||||
-6.12707357680142 5.16662215175059 -0.13629850503836 f
|
||||
-6.53817189875764 0.86365728096598 2.54242820803777 cl
|
||||
0.17140988801856D-03 0.61075440965475D-03 -.44282209616942D-03
|
||||
-.61643116282539D-04 0.32129947220350D-04 -.19183668668710D-04
|
||||
-.18933181946679D-05 -.24342451322212D-04 0.79395740397281D-04
|
||||
0.10300511829087D-03 -.17387942969904D-03 0.23757327394236D-04
|
||||
-.26055308065764D-03 -.35953252633192D-03 0.45031966567066D-03
|
||||
cycle = 7 SCF energy = -3165.4168638340 |dE/dxyz| = 0.000235
|
||||
-5.36699623298282 2.71028957564999 -0.21763082766103 c
|
||||
-1.52707954800267 2.70926008863741 -0.20714576916860 br
|
||||
-5.94366230204367 1.68623132383687 -1.98104590774497 h
|
||||
-6.12848974915806 5.16650201888127 -0.13596857039028 f
|
||||
-6.53670347500027 0.86505527429278 2.54179107496488 cl
|
||||
0.50540837616353D-04 0.40586030340961D-04 -.10545063173950D-03
|
||||
0.17855201864592D-04 -.14811526556358D-05 0.23818233096939D-04
|
||||
-.23337865156292D-04 -.22381874336119D-05 -.13112429707141D-04
|
||||
-.38360007836857D-04 0.10784122892815D-03 0.74774237466713D-04
|
||||
-.56670100978096D-04 -.61352620541300D-04 0.11241811466434D-03
|
||||
cycle = 8 SCF energy = -3165.4168639250 |dE/dxyz| = 0.000076
|
||||
-5.36711278734350 2.71016562364520 -0.21733864837487 c
|
||||
-1.52717274360693 2.70920348645823 -0.20719302758590 br
|
||||
-5.94355039733416 1.68649138628333 -1.98092738225839 h
|
||||
-6.12850683906718 5.16627114888413 -0.13611031091753 f
|
||||
-6.53658853983572 0.86520663602743 2.54156936913668 cl
|
||||
-.57528819477071D-05 0.13089983637915D-04 0.25090914547832D-04
|
||||
-.17421393504691D-04 0.96984369877262D-05 0.15249937380446D-04
|
||||
-.20451701336688D-04 0.39106740341133D-04 0.82208818031893D-05
|
||||
0.13247673786410D-04 0.17717024579866D-04 0.37519248352824D-04
|
||||
-.20310115472100D-04 0.40609054750007D-05 0.65015855224004D-05
|
||||
cycle = 10 SCF energy = -3172.3257176660 |dE/dxyz| = 0.047528
|
||||
-5.36714877024268 2.71022251015181 -0.21732920656728 c
|
||||
-1.52711586515750 2.70909353005870 -0.20719509011579 br
|
||||
-5.94348931638089 1.68650045507939 -1.98090655804066 h
|
||||
-6.12863567788263 5.16630405724389 -0.13611369411054 f
|
||||
-6.53654167752379 0.86521772876454 2.54154454883427 cl
|
||||
-.87888303423966D-02 0.36492434417257D-02 -.46622369460936D-02
|
||||
0.14878195699708D-01 0.17892555769272D-03 0.10138351844327D-02
|
||||
-.10681071053291D-02 -.13757562202988D-01 -.16716274811734D-01
|
||||
-.62722254569536D-03 0.26999657655814D-01 0.25277669145840D-04
|
||||
-.44863010363301D-02 -.17012923923438D-01 0.20380865417664D-01
|
||||
cycle = 11 SCF energy = -3172.3301734700 |dE/dxyz| = 0.016312
|
||||
-5.32154932011070 2.69324037912739 -0.20305659445686 c
|
||||
-1.55526764572293 2.69178276205219 -0.21947240355585 br
|
||||
-5.93110432179169 1.73890994978843 -1.92724964979161 h
|
||||
-6.16336139836391 5.08922395216765 -0.13238261162509 f
|
||||
-6.53164862119825 0.92418123816267 2.48216125942941 cl
|
||||
-.24213701062989D-02 0.33897977667605D-02 -.67931671381452D-02
|
||||
0.61163109250302D-02 -.89295463434524D-03 0.58290338976263D-03
|
||||
0.71344271450613D-05 -.14171671021198D-02 -.14128487136191D-02
|
||||
-.14741436719685D-02 0.57638931043726D-02 -.82328802304010D-03
|
||||
-.23663741141640D-02 -.68580592801073D-02 0.84451347406418D-02
|
||||
cycle = 12 SCF energy = -3172.3306825770 |dE/dxyz| = 0.004622
|
||||
-5.30465043753795 2.67710614016229 -0.19162875612720 c
|
||||
-1.58853544516649 2.69540569217309 -0.22584153317015 br
|
||||
-5.92123214881090 1.74483154833486 -1.91857787016574 h
|
||||
-6.16046929039720 5.05970661173084 -0.11591782044523 f
|
||||
-6.52804398527493 0.96028828889725 2.45196597990832 cl
|
||||
0.11664889995622D-02 0.25658730172982D-02 -.12225823826784D-02
|
||||
-.18141590618974D-02 -.53936994056425D-03 0.34519114448095D-03
|
||||
0.14755009608414D-03 0.48360273879422D-03 0.51440598583130D-03
|
||||
0.10814472903231D-03 -.27397705383088D-02 0.14018923584169D-03
|
||||
0.28035476770327D-03 0.20207550977247D-03 0.21353943601810D-03
|
||||
cycle = 13 SCF energy = -3172.3307093040 |dE/dxyz| = 0.001340
|
||||
-5.30803273151993 2.67499363243799 -0.18807827415612 c
|
||||
-1.57965310485058 2.69843406281642 -0.22947424071079 br
|
||||
-5.92218474782179 1.74193909283928 -1.91691735480730 h
|
||||
-6.15969857487823 5.06351030822154 -0.11609973234007 f
|
||||
-6.53336214811695 0.95846118498310 2.45056960201427 cl
|
||||
0.77857315436525D-04 0.98077341678504D-03 -.19353419646606D-03
|
||||
-.39305986874183D-05 -.31545756657092D-03 0.71135031328051D-04
|
||||
-.23037414193849D-04 0.10561448106028D-03 0.17404240819152D-03
|
||||
-.20569685237248D-03 -.76969090093115D-03 -.83006016936671D-04
|
||||
0.30880767023511D-04 -.24248721567144D-04 0.25728052375995D-04
|
||||
cycle = 14 SCF energy = -3172.3307134970 |dE/dxyz| = 0.000520
|
||||
-5.30855144635692 2.67243546707332 -0.18791898880802 c
|
||||
-1.57989685010828 2.70234446297528 -0.23047983468968 br
|
||||
-5.92312868042130 1.73971183842336 -1.91753679019974 h
|
||||
-6.15543344946944 5.06506081741110 -0.11513031483087 f
|
||||
-6.53592088083154 0.95778569541526 2.45106592852830 cl
|
||||
0.60713185972006D-04 0.13758676745468D-04 -.35575610840022D-03
|
||||
0.20523203886569D-04 0.43550188992825D-05 0.39991110678761D-04
|
||||
-.55446372427825D-04 -.70121184634786D-04 -.13590372573979D-04
|
||||
-.33702152659743D-04 0.16526418072260D-03 0.72634418071038D-04
|
||||
-.11756302285226D-03 -.13098225258146D-03 0.25455086792325D-03
|
||||
cycle = 15 SCF energy = -3172.3307143180 |dE/dxyz| = 0.000204
|
||||
-5.30868260740298 2.67224029433598 -0.18708690145465 c
|
||||
-1.58005561631584 2.70199041307624 -0.23090883083884 br
|
||||
-5.92246761479361 1.74015491642212 -1.91720183954643 h
|
||||
-6.15589793833601 5.06461392445144 -0.11519473559107 f
|
||||
-6.53582753033905 0.95833873301254 2.45039230743098 cl
|
||||
0.75869763717762D-04 0.88977338236873D-04 -.54160436333106D-04
|
||||
-.22628576239470D-04 -.48246429829035D-04 0.94856437291568D-05
|
||||
-.21635775330209D-04 -.21064361685474D-04 -.34498660594906D-06
|
||||
-.13673292106908D-03 -.28558056577310D-04 0.13264943023561D-04
|
||||
-.20842765275475D-04 -.93768249307402D-05 0.29373362220753D-04
|
||||
$end
|
||||
@ -0,0 +1,14 @@
|
||||
$hessapprox internal
|
||||
0.426222322546D+00 0.186590985760D-01 0.315456103275D+00 0.361012420845D-01
|
||||
0.152424935076D-02 0.188322174194D+00 0.261398118299D-01 0.348178889003D-03
|
||||
0.223909233338D-01 0.142642660608D+00 0.124860820069D-01 0.110956151054D-01
|
||||
0.747890982154D-01 -0.406402083188D-01 0.213297761723D+00 -0.399200735608D-01
|
||||
-0.771669353855D-02 0.542376449266D-01 0.116645673944D-01 -0.102092922363D-01
|
||||
0.212629917868D+00 -0.124141994160D-01 -0.111109920874D-01 -0.251533575888D-01
|
||||
0.197477554037D-01 -0.376528341501D-01 0.355892184579D-01 0.336340794188D+00
|
||||
0.129828516101D-01 -0.105728466902D-02 -0.506539262242D-01 0.318968181474D-02
|
||||
-0.102848170943D+00 -0.275600175606D-03 0.442256711403D-01 0.304018410238D+00
|
||||
0.241786949003D-01 0.350519486284D-03 -0.537383253909D-01 -0.100547767823D-01
|
||||
0.105086049318D-02 -0.178964538952D-01 0.429904733731D-01 0.277880157271D-02
|
||||
0.242148753746D+00
|
||||
$end
|
||||
File diff suppressed because it is too large
Load Diff
@ -0,0 +1,13 @@
|
||||
|
||||
Mo 4. Mai 13:52:50 CEST 2015
|
||||
jobex WAS CALLED AS: jobex
|
||||
AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED
|
||||
CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3)
|
||||
PROCEDURE WILL START WITH A dscf like STEP
|
||||
LOAD MODULES WILL BE TAKEN FROM DIRECTORY /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp
|
||||
DSCF = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/ridft
|
||||
GRAD = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/rdgrad
|
||||
STATPT = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/statpt
|
||||
|
||||
@ -0,0 +1,8 @@
|
||||
-------------- paraga: parallel mode -------------
|
||||
-------------- paraga: parallel mode -------------
|
||||
-------------- paraga: parallel mode -------------
|
||||
-------------- paraga: parallel mode -------------
|
||||
ridft ended normally
|
||||
ridft ended normally
|
||||
ridft ended normally
|
||||
ridft ended normally
|
||||
File diff suppressed because it is too large
Load Diff
@ -0,0 +1,506 @@
|
||||
<<<<<<<<<<<<<<< OUTPUT FROM PROCESS 0 >>>>>>>>>>>>>>>
|
||||
distribution of control by ridft_mpi/rdgrad_mpi
|
||||
operating system is UNIX !
|
||||
hostname is akhaberhauer
|
||||
|
||||
ridft (akhaberhauer) : TURBOMOLE V6.6( 19134 ) 3 Jun 2014 at 14:53:30
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 13:55:25.894
|
||||
|
||||
|
||||
|
||||
r i d f t
|
||||
|
||||
DFT program with RI approximation
|
||||
for coulomb part
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
References:
|
||||
|
||||
TURBOMOLE:
|
||||
R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
|
||||
C. Koelmel
|
||||
Electronic structure calculations on workstation
|
||||
computers: the program system TURBOMOLE
|
||||
Chem. Phys. Lett. 162: 165 (1989)
|
||||
Density Functional:
|
||||
O. Treutler and R. Ahlrichs
|
||||
Efficient Molecular Numerical Integration Schemes
|
||||
J. Chem. Phys. 102: 346 (1995)
|
||||
Parallel Version:
|
||||
Performance of parallel TURBOMOLE for Density
|
||||
Functional Calculations
|
||||
M. v. Arnim and R. Ahlrichs
|
||||
J. Comp. Chem. 19: 1746 (1998)
|
||||
RI-J Method:
|
||||
Auxiliary Basis Sets to approximate Coulomb
|
||||
Potentials
|
||||
Chem. Phys. Lett. 240: 283 (1995)
|
||||
K. Eichkorn, O. Treutler, H. Oehm, M. Haeser
|
||||
and R. Ahlrichs
|
||||
Chem. Phys. Lett. 242: 652 (1995)
|
||||
|
||||
Auxiliary Basis Sets for Main Row Atoms and their
|
||||
Use to approximate Coulomb Potentials
|
||||
K. Eichkorn, F. Weigend, O. Treutler and
|
||||
R. Ahlrichs
|
||||
Theo. Chem. Acc. 97: 119 (1997)
|
||||
|
||||
Accurate Coulomb-fitting basis sets for H to Rn
|
||||
F. Weigend
|
||||
Phys. Chem. Chem. Phys. 8: 1057 (2006)
|
||||
|
||||
Multipole accelerated RI-J (MARI-J):
|
||||
Fast evaluation of the Coulomb potential for
|
||||
electron densities using multipole accelerated
|
||||
resolution of identity approximation
|
||||
M. Sierka, A. Hogekamp and R. Ahlrichs
|
||||
J. Chem. Phys. 118: 9136 (2003)
|
||||
RI-JK Method:
|
||||
A fully direct RI-HF algorithm: Implementation,
|
||||
optimised auxiliary basis sets, demonstration of
|
||||
accuracy and efficiency
|
||||
F. Weigend
|
||||
Phys. Chem. Chem. Phys. 4: 4285 (2002)
|
||||
Two-component HF and DFT with spin-orbit coupling:
|
||||
Self-consistent treatment of spin-orbit
|
||||
interactions with efficient Hartree-Fock and
|
||||
density functional methods
|
||||
M. K. Armbruster, F. Weigend, C. van Wüllen and
|
||||
W. Klopper
|
||||
Relativistic all-electron 2c calculations
|
||||
An efficient implementation of two-component
|
||||
relativistic exact-decoupling methods for large
|
||||
molecules
|
||||
D. Peng, N. Middendorf, F. Weigend, M. Reiher
|
||||
J. Chem. Phys. 138, 184105 (2013)
|
||||
|
||||
|
||||
|
||||
Default GA heap smaller than $ricore!
|
||||
GA heap raised to: 81920000
|
||||
par_setmem: 81920000 131072 F
|
||||
MA: Allocated stack: 1.000000 MB/processor
|
||||
SHM: Allocated heap : 625.0000 MB/processor
|
||||
********** GlobalArray OPTION SETTINGS : **********
|
||||
distributed memory heap/proc = 81920000
|
||||
distributed memory stack/proc = 131072
|
||||
*****************************************************
|
||||
Distributing input file(s)
|
||||
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| general information about current run |
|
||||
+--------------------------------------------------+
|
||||
|
||||
|
||||
|
||||
SCF run will be profiled !
|
||||
|
||||
DENSITY CONVERGENCE CHECK UNAVAILABLE IN GA VERSION!
|
||||
Becke-3-Parameter hybrid functional: B3-LYP
|
||||
exchange: 0.8*LDA + 0.72*B88 + 0.2*HF
|
||||
correlation: 0.19*LDA(VWN) + 0.81*LYP
|
||||
A Hybrid-DFT calculation using the RI-J approximation will be carried out.
|
||||
Allocatable memory for RI due to $ricore (MB): 500
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| Atomic coordinate, charge and isotop information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
atomic coordinates atom charge isotop
|
||||
-5.30892633 2.67177337 -0.18681002 c 6.000 0
|
||||
-1.58016444 2.70262510 -0.23112396 br 35.000 0
|
||||
-5.92254749 1.74003353 -1.91713859 h 1.000 0
|
||||
-6.15512884 5.06458834 -0.11520042 f 9.000 0
|
||||
-6.53616421 0.95831794 2.45027300 cl 17.000 0
|
||||
|
||||
center of nuclear mass : -3.69569429 2.57840006 0.42092550
|
||||
center of nuclear charge: -3.81754135 2.56228312 0.43368382
|
||||
|
||||
+--------------------------------------------------+
|
||||
| basis set information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 27 14 6-31G* [3s2p1d|10s4p1d]
|
||||
br 1 95 32 6-31G* [5s4p3d|22s16p5d]
|
||||
h 1 4 2 6-31G* [2s|4s]
|
||||
f 1 27 14 6-31G* [3s2p1d|10s4p1d]
|
||||
cl 1 51 18 6-31G* [4s3p1d|16s10p1d]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 204 80
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 104
|
||||
total number of contracted shells : 34
|
||||
total number of cartesian basis functions : 86
|
||||
total number of SCF-basis functions : 80
|
||||
|
||||
|
||||
integral neglect threshold : 0.39E-09
|
||||
integral storage threshold THIZE : 0.10E-04
|
||||
integral storage threshold THIME : 5
|
||||
|
||||
RI-J AUXILIARY BASIS SET information:
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
|
||||
br 1 89 58 universal [8s4p3d2f1g|19s5p5d3f1g]
|
||||
h 1 16 11 universal [3s1p1d|5s2p1d]
|
||||
f 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
|
||||
cl 1 77 51 universal [8s4p3d1f1g|14s5p5d2f1g]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 322 218
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 116
|
||||
total number of contracted shells : 70
|
||||
total number of cartesian basis functions : 270
|
||||
total number of SCF-basis functions : 218
|
||||
|
||||
|
||||
symmetry group of the molecule : c1
|
||||
|
||||
the group has the following generators :
|
||||
c1(z)
|
||||
|
||||
1 symmetry operations found
|
||||
|
||||
there are 1 real representations : a
|
||||
|
||||
maximum number of shells which are related by symmetry : 1
|
||||
|
||||
|
||||
mo occupation :
|
||||
irrep mo's occupied
|
||||
a 80 34
|
||||
|
||||
number of basis functions : 80
|
||||
number of occupied orbitals : 34
|
||||
|
||||
|
||||
------------------
|
||||
density functional
|
||||
------------------
|
||||
Becke-3-Parameter hybrid functional: B3-LYP
|
||||
exchange: 0.8*LDA + 0.72*B88 + 0.2*HF
|
||||
correlation: 0.19*LDA(VWN) + 0.81*LYP
|
||||
iterations will be done with small grid
|
||||
|
||||
spherical integration : Lebedev's spherical grid
|
||||
spherical gridsize : 3
|
||||
i.e. gridpoints : 302
|
||||
value for diffuse not defined
|
||||
radial integration : Chebyshev 2nd kind (scaling 3)
|
||||
radial gridsize : 3
|
||||
integration cells : 5
|
||||
partition function : becke
|
||||
partition sharpness : 3
|
||||
|
||||
|
||||
biggest AO integral is expected to be 21.655055823
|
||||
|
||||
------------------------
|
||||
RI-J - INFORMATION
|
||||
------------------------
|
||||
Memory core needed for (P|Q) and Cholesky 1 MByte on GA
|
||||
Memory core minimum needed except 1 MByte
|
||||
|
||||
****************************************
|
||||
Memory allocated for RI-J 1 MByte
|
||||
plus additional 12 MByte (integrals) (GA)
|
||||
plus additional 1 MByte (pqmatrix) (GA)
|
||||
****************************************
|
||||
|
||||
|
||||
------------------------
|
||||
nuclear repulsion energy : 317.776393182
|
||||
------------------------
|
||||
|
||||
_________________________________
|
||||
| |
|
||||
| DFTD3 V2.1 Rev 1 |
|
||||
| S.Grimme, University Muenster |
|
||||
| Tue May 10 2011 |
|
||||
| see standalone version |
|
||||
| dftd3 -h for options |
|
||||
|_________________________________|
|
||||
|
||||
Please cite DFT-D3 work done with this code as:
|
||||
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
|
||||
J. Chem. Phys, 132 (2010), 154104.
|
||||
If used with BJ-damping cite also
|
||||
S. Grimme, S. Ehrlich and L. Goerigk,
|
||||
J. Comput. Chem. 32 (2011), 1456-1465
|
||||
For DFT-D2 the reference is
|
||||
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
|
||||
|
||||
C6 coefficients used:
|
||||
2 C6 for element 1
|
||||
Z= 1 CN= 0.912 C6(AA)= 3.03
|
||||
Z= 1 CN= 0.000 C6(AA)= 7.59
|
||||
5 C6 for element 6
|
||||
Z= 6 CN= 0.000 C6(AA)= 49.11
|
||||
Z= 6 CN= 0.987 C6(AA)= 43.25
|
||||
Z= 6 CN= 1.998 C6(AA)= 29.36
|
||||
Z= 6 CN= 2.999 C6(AA)= 25.78
|
||||
Z= 6 CN= 3.984 C6(AA)= 18.21
|
||||
2 C6 for element 9
|
||||
Z= 9 CN= 0.000 C6(AA)= 9.69
|
||||
Z= 9 CN= 0.998 C6(AA)= 7.13
|
||||
2 C6 for element 17
|
||||
Z= 17 CN= 0.000 C6(AA)= 92.35
|
||||
Z= 17 CN= 0.997 C6(AA)= 90.40
|
||||
2 C6 for element 35
|
||||
Z= 35 CN= 0.000 C6(AA)= 167.13
|
||||
Z= 35 CN= 0.997 C6(AA)= 169.24
|
||||
|
||||
# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au]
|
||||
1 -5.30893 2.67177 -0.18681 c 1.455 3.971 18.4 530.9 18809.1
|
||||
2 -1.58016 2.70263 -0.23112 br 1.683 1.318 169.2 10700.5 828814.5
|
||||
3 -5.92255 1.74003 -1.91714 h 1.091 1.037 3.1 37.2 550.6
|
||||
4 -6.15513 5.06459 -0.11520 f 1.150 1.191 7.1 122.2 2562.1
|
||||
5 -6.53616 0.95832 2.45027 cl 1.552 1.275 90.4 3771.9 192787.5
|
||||
|
||||
molecular C6(AA) [au] = 962.54
|
||||
|
||||
DFT-D V3
|
||||
DF b3-lyp
|
||||
parameters
|
||||
s6 : 1.0000
|
||||
s8 : 1.7030
|
||||
rs6 : 1.2610
|
||||
rs18 : 1.0000
|
||||
alpha6 : 14.0000
|
||||
alpha8 : 16.0000
|
||||
k1-k3 : 16.0000 1.3333 -4.0000
|
||||
|
||||
Edisp /kcal,au: -1.3877 -0.00221147
|
||||
|
||||
E6 /kcal : -0.0295
|
||||
E8 /kcal : -1.3583
|
||||
% E8 : 97.88
|
||||
nuclear repulsion energy = 317.776393182
|
||||
empirical dispersive energy correction = -0.002211470
|
||||
nuclear repulsion + dispersion correction = 317.774181712
|
||||
|
||||
|
||||
-----------------
|
||||
-S,T+V- integrals
|
||||
-----------------
|
||||
|
||||
1e-integrals will be neglected if expon. factor < 0.388600E-10
|
||||
|
||||
Difference densities algorithm switched on.
|
||||
The maximal number of linear combinations of
|
||||
difference densities is 20 .
|
||||
|
||||
automatic virtual orbital shift switched on
|
||||
shift if e(lumo)-e(homo) < 0.10000000
|
||||
|
||||
|
||||
DIIS switched on: error vector is FDS-SDF
|
||||
Max. Iterations for DIIS is : 4
|
||||
DIIS matrix (see manual)
|
||||
Scaling factor of diagonals : 1.200
|
||||
threshold for scaling factor : 0.000
|
||||
|
||||
scf convergence criterion : increment of total energy < .1000000D-05
|
||||
and increment of one-electron energy < .1000000D-02
|
||||
|
||||
MOs are in ASCII format !
|
||||
|
||||
|
||||
reading orbital data $scfmo from file mos .
|
||||
|
||||
orbital characterization : scfconv=6
|
||||
|
||||
mo-orthogonalization by Cholesky decomposition
|
||||
|
||||
DSCF restart information will be dumped onto file mos
|
||||
|
||||
|
||||
Starting SCF iterations
|
||||
|
||||
non-zero weights= 9502
|
||||
Overall gridpoints after grid construction = 9502
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
1 -3172.3308031309 -5041.1607225 1551.0557376 0.000D+00 0.388D-09
|
||||
Exc = -109.056002160 Coul = 1686.64785062
|
||||
exK = -26.5361108162
|
||||
N = 68.000217395
|
||||
current damping = 0.700
|
||||
|
||||
max. resid. norm for Fia-block= 1.657D-04 for orbital 28a
|
||||
max. resid. fock norm = 5.812D-04 for orbital 75a
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
2 -3172.3308033545 -5041.1611273 1551.0561422 0.701D-03 0.246D-09
|
||||
Exc = -109.056011717 Eck = 1660.11215393
|
||||
N = 68.000217425
|
||||
current damping = 0.700
|
||||
|
||||
Norm of current diis error: 0.39660E-03
|
||||
max. resid. norm for Fia-block= 7.982D-05 for orbital 28a
|
||||
max. resid. fock norm = 2.353D-04 for orbital 75a
|
||||
|
||||
ENERGY CONVERGED !
|
||||
|
||||
non-zero weights= 32260
|
||||
Overall gridpoints after grid construction = 32260
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
3 -3172.3307144751 -5041.1609622 1551.0560661 0.176D-03 0.188D-09
|
||||
Exc = -109.055923890 Eck = 1660.11198994
|
||||
N = 67.999996414
|
||||
current damping = 0.750
|
||||
|
||||
Norm of current diis error: 0.20674E-03
|
||||
max. resid. norm for Fia-block= 3.738D-05 for orbital 28a
|
||||
max. resid. fock norm = 9.717D-05 for orbital 75a
|
||||
|
||||
End of SCF iterations
|
||||
|
||||
convergence criteria satisfied after 3 iterations
|
||||
|
||||
|
||||
------------------------------------------
|
||||
| total energy = -3172.33071447505 |
|
||||
------------------------------------------
|
||||
: kinetic energy = 3167.86897423603 :
|
||||
: potential energy = -6340.19968871108 :
|
||||
: virial theorem = 1.99859354505 :
|
||||
: wavefunction norm = 1.00000000000 :
|
||||
..........................................
|
||||
|
||||
|
||||
orbitals $scfmo will be written to file mos
|
||||
|
||||
irrep 30a 31a 32a 33a 34a
|
||||
eigenvalues H -0.39073 -0.34418 -0.32825 -0.30589 -0.29998
|
||||
eV -10.6324 -9.3658 -8.9322 -8.3238 -8.1630
|
||||
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
|
||||
|
||||
irrep 35a 36a 37a 38a 39a
|
||||
eigenvalues H -0.04980 0.01349 0.09229 0.11185 0.23731
|
||||
eV -1.3552 0.3671 2.5114 3.0437 6.4576
|
||||
|
||||
|
||||
|
||||
|
||||
==============================================================================
|
||||
electrostatic moments
|
||||
==============================================================================
|
||||
|
||||
nuc elec -> total
|
||||
------------------------------------------------------------------------------
|
||||
charge
|
||||
------------------------------------------------------------------------------
|
||||
68.000000 -68.000000 -0.000000
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
dipole moment
|
||||
------------------------------------------------------------------------------
|
||||
x -259.592812 259.399094 -0.193718
|
||||
y 174.235252 -174.459318 -0.224065
|
||||
z 29.490500 -29.926234 -0.435734
|
||||
|
||||
| dipole moment | = 0.5269 a.u. = 1.3392 debye
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
quadrupole moment
|
||||
------------------------------------------------------------------------------
|
||||
xx 1358.811973 -1387.614582 -28.802609
|
||||
yy 547.967181 -580.868302 -32.901120
|
||||
zz 107.939131 -138.524081 -30.584950
|
||||
xy -631.923684 632.873979 0.950295
|
||||
xz -235.792519 238.473008 2.680489
|
||||
yz 6.474386 -7.262365 -0.787979
|
||||
|
||||
1/3 trace= -30.762893
|
||||
anisotropy= 6.228689
|
||||
|
||||
==============================================================================
|
||||
|
||||
|
||||
ridft profiling
|
||||
--------------------------------------------------------------------
|
||||
module cpu total (s) % wall total (s) %
|
||||
|
||||
RIDFT 2.2 100.00 5.1 100.00
|
||||
Ridft_b_scf 0.9 40.11 2.0 38.85
|
||||
b_scf_prelim 0.0 0.89 0.0 0.78
|
||||
b_scf_molinp 0.3 11.76 0.7 12.98
|
||||
b_scf_cosmo 0.0 0.00 0.0 0.00
|
||||
b_scf_init0 0.0 0.00 0.0 0.00
|
||||
b_scf_auxbas 0.1 6.60 0.4 7.65
|
||||
b_scf_symmetry 0.0 0.53 0.0 0.51
|
||||
b_scf_params 0.2 10.16 0.5 9.83
|
||||
b_scf_ri-j 0.0 2.14 0.1 1.70
|
||||
b_scf_ri-j_auxpq 0.0 1.78 0.1 1.12
|
||||
ri-j_auxpq_chol 0.0 0.18 0.0 0.10
|
||||
b_scf_1elec 0.1 6.24 0.2 3.91
|
||||
b_scf_moinput 0.0 1.78 0.1 1.49
|
||||
moinput_orthmos 0.0 0.18 0.0 0.35
|
||||
b_scf_dft-dstmax 0.0 0.00 0.0 0.00
|
||||
Ridft_scf 1.3 58.11 3.0 59.05
|
||||
Scf_b_loop 0.0 0.36 0.0 0.20
|
||||
noga 0.0 0.00 0.0 0.00
|
||||
Scf_loop 1.3 57.22 3.0 58.09
|
||||
scf_loop_mkdmat 0.0 0.00 0.0 0.08
|
||||
scf_loop_ri-j 0.5 21.75 1.1 21.04
|
||||
ri-j_near_lpdrc1 0.0 0.36 0.0 0.08
|
||||
ri-j_near_lpdrc2 0.0 0.00 0.0 0.04
|
||||
scf_loop_ex-K 0.4 17.47 0.9 18.09
|
||||
scf_loop_k1 0.4 17.29 0.9 17.52
|
||||
scf_loop_dft 0.3 14.80 0.8 14.72
|
||||
dft_grid_con 0.1 3.03 0.2 3.33
|
||||
dft_xcrhf 0.1 4.28 0.2 4.42
|
||||
dft_getval 0.0 1.60 0.1 2.25
|
||||
funct2 dst 0.0 0.00 0.0 0.00
|
||||
funct2 f2loop1 0.0 0.36 0.0 0.72
|
||||
funct2 f2loop2 0.0 0.36 0.0 0.78
|
||||
funct2 s+c 0.0 0.36 0.0 0.31
|
||||
funct2 cmf_2 0.0 0.36 0.0 0.12
|
||||
dft_mkdens 0.0 1.60 0.1 1.06
|
||||
dft_gga-fun 0.0 0.00 0.0 0.20
|
||||
dft_mkfock 0.0 1.07 0.0 0.69
|
||||
scf_loop_energy 0.0 0.18 0.0 0.18
|
||||
scf_loop_mkfock 0.0 0.00 0.0 0.02
|
||||
scf_loop_diis 0.0 1.78 0.1 2.17
|
||||
scf_loop_diag 0.0 0.89 0.1 1.59
|
||||
scf_loop_modump 0.0 0.00 0.0 0.00
|
||||
Scf_a_loop 0.0 0.53 0.0 0.69
|
||||
Ridft_a_scf 0.0 1.78 0.1 2.07
|
||||
a_scf_fanal 0.0 1.43 0.1 1.84
|
||||
|
||||
|
||||
|
||||
------------------------------------------------------------------------
|
||||
total cpu-time : 2.27 seconds
|
||||
total wall-time : 5.17 seconds
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
**** ridft : all done ****
|
||||
|
||||
|
||||
2015-05-04 13:55:31.045
|
||||
|
||||
@ -0,0 +1,390 @@
|
||||
<<<<<<<<<<<<<<< OUTPUT FROM PROCESS 1 >>>>>>>>>>>>>>>
|
||||
distribution of control by ridft_mpi/rdgrad_mpi
|
||||
|
||||
ridft (akhaberhauer) : TURBOMOLE V6.6( 19134 ) 3 Jun 2014 at 14:53:30
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 13:55:25.879
|
||||
|
||||
Default GA heap smaller than $ricore!
|
||||
GA heap raised to: 81920000
|
||||
par_setmem: 81920000 131072 F
|
||||
MA: Allocated stack: 1.000000 MB/processor
|
||||
SHM: Allocated heap : 625.0000 MB/processor
|
||||
********** GlobalArray OPTION SETTINGS : **********
|
||||
distributed memory heap/proc = 81920000
|
||||
distributed memory stack/proc = 131072
|
||||
*****************************************************
|
||||
Distributing input file(s)
|
||||
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| general information about current run |
|
||||
+--------------------------------------------------+
|
||||
|
||||
|
||||
|
||||
SCF run will be profiled !
|
||||
|
||||
DENSITY CONVERGENCE CHECK UNAVAILABLE IN GA VERSION!
|
||||
A Hybrid-DFT calculation using the RI-J approximation will be carried out.
|
||||
Allocatable memory for RI due to $ricore (MB): 500
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| Atomic coordinate, charge and isotop information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
atomic coordinates atom charge isotop
|
||||
-5.30892633 2.67177337 -0.18681002 c 6.000 0
|
||||
-1.58016444 2.70262510 -0.23112396 br 35.000 0
|
||||
-5.92254749 1.74003353 -1.91713859 h 1.000 0
|
||||
-6.15512884 5.06458834 -0.11520042 f 9.000 0
|
||||
-6.53616421 0.95831794 2.45027300 cl 17.000 0
|
||||
|
||||
center of nuclear mass : -3.69569429 2.57840006 0.42092550
|
||||
center of nuclear charge: -3.81754135 2.56228312 0.43368382
|
||||
|
||||
+--------------------------------------------------+
|
||||
| basis set information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 27 14 6-31G* [3s2p1d|10s4p1d]
|
||||
br 1 95 32 6-31G* [5s4p3d|22s16p5d]
|
||||
h 1 4 2 6-31G* [2s|4s]
|
||||
f 1 27 14 6-31G* [3s2p1d|10s4p1d]
|
||||
cl 1 51 18 6-31G* [4s3p1d|16s10p1d]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 204 80
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 104
|
||||
total number of contracted shells : 34
|
||||
total number of cartesian basis functions : 86
|
||||
total number of SCF-basis functions : 80
|
||||
|
||||
|
||||
integral neglect threshold : 0.39E-09
|
||||
integral storage threshold THIZE : 0.10E-04
|
||||
integral storage threshold THIME : 5
|
||||
|
||||
RI-J AUXILIARY BASIS SET information:
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
|
||||
br 1 89 58 universal [8s4p3d2f1g|19s5p5d3f1g]
|
||||
h 1 16 11 universal [3s1p1d|5s2p1d]
|
||||
f 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
|
||||
cl 1 77 51 universal [8s4p3d1f1g|14s5p5d2f1g]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 322 218
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 116
|
||||
total number of contracted shells : 70
|
||||
total number of cartesian basis functions : 270
|
||||
total number of SCF-basis functions : 218
|
||||
|
||||
|
||||
symmetry group of the molecule : c1
|
||||
|
||||
the group has the following generators :
|
||||
c1(z)
|
||||
|
||||
1 symmetry operations found
|
||||
|
||||
there are 1 real representations : a
|
||||
|
||||
maximum number of shells which are related by symmetry : 1
|
||||
|
||||
|
||||
mo occupation :
|
||||
irrep mo's occupied
|
||||
a 80 34
|
||||
|
||||
number of basis functions : 80
|
||||
number of occupied orbitals : 34
|
||||
|
||||
|
||||
------------------
|
||||
density functional
|
||||
------------------
|
||||
iterations will be done with small grid
|
||||
|
||||
spherical integration : Lebedev's spherical grid
|
||||
spherical gridsize : 3
|
||||
i.e. gridpoints : 302
|
||||
value for diffuse not defined
|
||||
radial integration : Chebyshev 2nd kind (scaling 3)
|
||||
radial gridsize : 3
|
||||
integration cells : 5
|
||||
partition function : becke
|
||||
partition sharpness : 3
|
||||
|
||||
|
||||
biggest AO integral is expected to be 21.655055823
|
||||
|
||||
------------------------
|
||||
RI-J - INFORMATION
|
||||
------------------------
|
||||
Memory core needed for (P|Q) and Cholesky 1 MByte on GA
|
||||
Memory core minimum needed except 1 MByte
|
||||
|
||||
****************************************
|
||||
Memory allocated for RI-J 1 MByte
|
||||
plus additional 12 MByte (integrals) (GA)
|
||||
plus additional 1 MByte (pqmatrix) (GA)
|
||||
****************************************
|
||||
|
||||
|
||||
------------------------
|
||||
nuclear repulsion energy : 317.776393182
|
||||
------------------------
|
||||
|
||||
_________________________________
|
||||
| |
|
||||
| DFTD3 V2.1 Rev 1 |
|
||||
| S.Grimme, University Muenster |
|
||||
| Tue May 10 2011 |
|
||||
| see standalone version |
|
||||
| dftd3 -h for options |
|
||||
|_________________________________|
|
||||
|
||||
Please cite DFT-D3 work done with this code as:
|
||||
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
|
||||
J. Chem. Phys, 132 (2010), 154104.
|
||||
If used with BJ-damping cite also
|
||||
S. Grimme, S. Ehrlich and L. Goerigk,
|
||||
J. Comput. Chem. 32 (2011), 1456-1465
|
||||
For DFT-D2 the reference is
|
||||
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
|
||||
|
||||
C6 coefficients used:
|
||||
2 C6 for element 1
|
||||
Z= 1 CN= 0.912 C6(AA)= 3.03
|
||||
Z= 1 CN= 0.000 C6(AA)= 7.59
|
||||
5 C6 for element 6
|
||||
Z= 6 CN= 0.000 C6(AA)= 49.11
|
||||
Z= 6 CN= 0.987 C6(AA)= 43.25
|
||||
Z= 6 CN= 1.998 C6(AA)= 29.36
|
||||
Z= 6 CN= 2.999 C6(AA)= 25.78
|
||||
Z= 6 CN= 3.984 C6(AA)= 18.21
|
||||
2 C6 for element 9
|
||||
Z= 9 CN= 0.000 C6(AA)= 9.69
|
||||
Z= 9 CN= 0.998 C6(AA)= 7.13
|
||||
2 C6 for element 17
|
||||
Z= 17 CN= 0.000 C6(AA)= 92.35
|
||||
Z= 17 CN= 0.997 C6(AA)= 90.40
|
||||
2 C6 for element 35
|
||||
Z= 35 CN= 0.000 C6(AA)= 167.13
|
||||
Z= 35 CN= 0.997 C6(AA)= 169.24
|
||||
|
||||
# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au]
|
||||
1 -5.30893 2.67177 -0.18681 c 1.455 3.971 18.4 530.9 18809.1
|
||||
2 -1.58016 2.70263 -0.23112 br 1.683 1.318 169.2 10700.5 828814.5
|
||||
3 -5.92255 1.74003 -1.91714 h 1.091 1.037 3.1 37.2 550.6
|
||||
4 -6.15513 5.06459 -0.11520 f 1.150 1.191 7.1 122.2 2562.1
|
||||
5 -6.53616 0.95832 2.45027 cl 1.552 1.275 90.4 3771.9 192787.5
|
||||
|
||||
molecular C6(AA) [au] = 962.54
|
||||
|
||||
DFT-D V3
|
||||
DF b3-lyp
|
||||
parameters
|
||||
s6 : 1.0000
|
||||
s8 : 1.7030
|
||||
rs6 : 1.2610
|
||||
rs18 : 1.0000
|
||||
alpha6 : 14.0000
|
||||
alpha8 : 16.0000
|
||||
k1-k3 : 16.0000 1.3333 -4.0000
|
||||
|
||||
Edisp /kcal,au: -1.3877 -0.00221147
|
||||
|
||||
E6 /kcal : -0.0295
|
||||
E8 /kcal : -1.3583
|
||||
% E8 : 97.88
|
||||
nuclear repulsion energy = 317.776393182
|
||||
empirical dispersive energy correction = -0.002211470
|
||||
nuclear repulsion + dispersion correction = 317.774181712
|
||||
|
||||
|
||||
-----------------
|
||||
-S,T+V- integrals
|
||||
-----------------
|
||||
|
||||
1e-integrals will be neglected if expon. factor < 0.388600E-10
|
||||
|
||||
Difference densities algorithm switched on.
|
||||
The maximal number of linear combinations of
|
||||
difference densities is 20 .
|
||||
|
||||
automatic virtual orbital shift switched on
|
||||
shift if e(lumo)-e(homo) < 0.10000000
|
||||
|
||||
|
||||
DIIS switched on: error vector is FDS-SDF
|
||||
Max. Iterations for DIIS is : 4
|
||||
DIIS matrix (see manual)
|
||||
Scaling factor of diagonals : 1.200
|
||||
threshold for scaling factor : 0.000
|
||||
|
||||
scf convergence criterion : increment of total energy < .1000000D-05
|
||||
and increment of one-electron energy < .1000000D-02
|
||||
|
||||
MOs are in ASCII format !
|
||||
|
||||
mo-orthogonalization by Cholesky decomposition
|
||||
|
||||
DSCF restart information will be dumped onto file mos
|
||||
|
||||
|
||||
Starting SCF iterations
|
||||
|
||||
non-zero weights= 9502
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
1 -3172.3308031309 -5041.1607225 1551.0557376 0.000D+00 0.388D-09
|
||||
Exc = -109.056002160 Coul = 1686.64785062
|
||||
exK = -26.5361108162
|
||||
N = 68.000217395
|
||||
current damping = 0.700
|
||||
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
2 -3172.3308033545 -5041.1611273 1551.0561422 0.701D-03 0.246D-09
|
||||
Exc = -109.056011717 Eck = 1660.11215393
|
||||
N = 68.000217425
|
||||
current damping = 0.700
|
||||
|
||||
Norm of current diis error: 0.39660E-03
|
||||
|
||||
ENERGY CONVERGED !
|
||||
|
||||
non-zero weights= 32260
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
3 -3172.3307144751 -5041.1609622 1551.0560661 0.176D-03 0.188D-09
|
||||
Exc = -109.055923890 Eck = 1660.11198994
|
||||
N = 67.999996414
|
||||
current damping = 0.750
|
||||
|
||||
Norm of current diis error: 0.20674E-03
|
||||
|
||||
End of SCF iterations
|
||||
|
||||
convergence criteria satisfied after 3 iterations
|
||||
|
||||
|
||||
|
||||
|
||||
==============================================================================
|
||||
electrostatic moments
|
||||
==============================================================================
|
||||
|
||||
nuc elec -> total
|
||||
------------------------------------------------------------------------------
|
||||
charge
|
||||
------------------------------------------------------------------------------
|
||||
68.000000 -68.000000 -0.000000
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
dipole moment
|
||||
------------------------------------------------------------------------------
|
||||
x -259.592812 259.399094 -0.193718
|
||||
y 174.235252 -174.459318 -0.224065
|
||||
z 29.490500 -29.926234 -0.435734
|
||||
|
||||
| dipole moment | = 0.5269 a.u. = 1.3392 debye
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
quadrupole moment
|
||||
------------------------------------------------------------------------------
|
||||
xx 1358.811973 -1387.614582 -28.802609
|
||||
yy 547.967181 -580.868302 -32.901120
|
||||
zz 107.939131 -138.524081 -30.584950
|
||||
xy -631.923684 632.873979 0.950295
|
||||
xz -235.792519 238.473008 2.680489
|
||||
yz 6.474386 -7.262365 -0.787979
|
||||
|
||||
1/3 trace= -30.762893
|
||||
anisotropy= 6.228689
|
||||
|
||||
==============================================================================
|
||||
|
||||
|
||||
ridft profiling
|
||||
--------------------------------------------------------------------
|
||||
module cpu total (s) % wall total (s) %
|
||||
|
||||
RIDFT 2.1 100.00 5.1 100.00
|
||||
Ridft_b_scf 0.7 34.82 2.0 38.82
|
||||
b_scf_prelim 0.0 0.00 0.0 0.61
|
||||
b_scf_molinp 0.2 11.87 0.7 13.18
|
||||
b_scf_cosmo 0.0 0.00 0.0 0.00
|
||||
b_scf_init0 0.0 0.00 0.0 0.00
|
||||
b_scf_auxbas 0.1 6.81 0.4 7.60
|
||||
b_scf_symmetry 0.0 0.00 0.0 0.55
|
||||
b_scf_params 0.2 11.28 0.5 9.77
|
||||
b_scf_ri-j 0.0 0.00 0.1 1.70
|
||||
b_scf_ri-j_auxpq 0.0 0.00 0.1 1.12
|
||||
ri-j_auxpq_chol 0.0 0.00 0.0 0.10
|
||||
b_scf_1elec 0.1 4.09 0.2 3.92
|
||||
b_scf_moinput 0.0 0.78 0.1 1.49
|
||||
moinput_orthmos 0.0 0.00 0.0 0.33
|
||||
b_scf_dft-dstmax 0.0 0.00 0.0 0.00
|
||||
Ridft_scf 1.3 62.84 3.0 59.01
|
||||
Scf_b_loop 0.0 0.00 0.0 0.16
|
||||
noga 0.0 0.00 0.0 0.00
|
||||
Scf_loop 1.3 62.26 3.0 58.11
|
||||
scf_loop_mkdmat 0.0 0.00 0.0 0.12
|
||||
scf_loop_ri-j 0.5 21.98 1.1 21.05
|
||||
ri-j_near_lpdrc1 0.0 0.19 0.0 0.04
|
||||
ri-j_near_lpdrc2 0.0 0.00 0.0 0.02
|
||||
scf_loop_ex-K 0.4 20.23 0.9 18.10
|
||||
scf_loop_k1 0.4 19.84 0.9 17.00
|
||||
scf_loop_dft 0.3 16.73 0.7 14.63
|
||||
dft_grid_con 0.1 3.50 0.2 3.51
|
||||
dft_xcrhf 0.1 5.25 0.2 4.31
|
||||
dft_getval 0.0 1.95 0.1 1.86
|
||||
funct2 dst 0.0 0.19 0.0 0.06
|
||||
funct2 f2loop1 0.0 0.00 0.0 0.59
|
||||
funct2 f2loop2 0.0 1.36 0.0 0.63
|
||||
funct2 s+c 0.0 0.19 0.0 0.14
|
||||
funct2 cmf_2 0.0 0.19 0.0 0.06
|
||||
dft_mkdens 0.0 1.36 0.1 1.21
|
||||
dft_gga-fun 0.0 0.97 0.0 0.16
|
||||
dft_mkfock 0.0 0.39 0.0 0.82
|
||||
scf_loop_energy 0.0 0.00 0.0 0.00
|
||||
scf_loop_mkfock 0.0 0.00 0.0 0.02
|
||||
scf_loop_diis 0.0 1.75 0.1 2.17
|
||||
scf_loop_diag 0.0 1.36 0.1 1.59
|
||||
scf_loop_modump 0.0 0.00 0.0 0.00
|
||||
Scf_a_loop 0.0 0.58 0.0 0.74
|
||||
Ridft_a_scf 0.0 2.33 0.1 2.15
|
||||
a_scf_fanal 0.0 1.95 0.1 1.65
|
||||
|
||||
|
||||
|
||||
------------------------------------------------------------------------
|
||||
total cpu-time : 2.06 seconds
|
||||
total wall-time : 5.17 seconds
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
**** ridft : all done ****
|
||||
|
||||
|
||||
2015-05-04 13:55:31.046
|
||||
|
||||
@ -0,0 +1,390 @@
|
||||
<<<<<<<<<<<<<<< OUTPUT FROM PROCESS 2 >>>>>>>>>>>>>>>
|
||||
distribution of control by ridft_mpi/rdgrad_mpi
|
||||
|
||||
ridft (akhaberhauer) : TURBOMOLE V6.6( 19134 ) 3 Jun 2014 at 14:53:30
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 13:55:25.884
|
||||
|
||||
Default GA heap smaller than $ricore!
|
||||
GA heap raised to: 81920000
|
||||
par_setmem: 81920000 131072 F
|
||||
MA: Allocated stack: 1.000000 MB/processor
|
||||
SHM: Allocated heap : 625.0000 MB/processor
|
||||
********** GlobalArray OPTION SETTINGS : **********
|
||||
distributed memory heap/proc = 81920000
|
||||
distributed memory stack/proc = 131072
|
||||
*****************************************************
|
||||
Distributing input file(s)
|
||||
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| general information about current run |
|
||||
+--------------------------------------------------+
|
||||
|
||||
|
||||
|
||||
SCF run will be profiled !
|
||||
|
||||
DENSITY CONVERGENCE CHECK UNAVAILABLE IN GA VERSION!
|
||||
A Hybrid-DFT calculation using the RI-J approximation will be carried out.
|
||||
Allocatable memory for RI due to $ricore (MB): 500
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| Atomic coordinate, charge and isotop information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
atomic coordinates atom charge isotop
|
||||
-5.30892633 2.67177337 -0.18681002 c 6.000 0
|
||||
-1.58016444 2.70262510 -0.23112396 br 35.000 0
|
||||
-5.92254749 1.74003353 -1.91713859 h 1.000 0
|
||||
-6.15512884 5.06458834 -0.11520042 f 9.000 0
|
||||
-6.53616421 0.95831794 2.45027300 cl 17.000 0
|
||||
|
||||
center of nuclear mass : -3.69569429 2.57840006 0.42092550
|
||||
center of nuclear charge: -3.81754135 2.56228312 0.43368382
|
||||
|
||||
+--------------------------------------------------+
|
||||
| basis set information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 27 14 6-31G* [3s2p1d|10s4p1d]
|
||||
br 1 95 32 6-31G* [5s4p3d|22s16p5d]
|
||||
h 1 4 2 6-31G* [2s|4s]
|
||||
f 1 27 14 6-31G* [3s2p1d|10s4p1d]
|
||||
cl 1 51 18 6-31G* [4s3p1d|16s10p1d]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 204 80
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 104
|
||||
total number of contracted shells : 34
|
||||
total number of cartesian basis functions : 86
|
||||
total number of SCF-basis functions : 80
|
||||
|
||||
|
||||
integral neglect threshold : 0.39E-09
|
||||
integral storage threshold THIZE : 0.10E-04
|
||||
integral storage threshold THIME : 5
|
||||
|
||||
RI-J AUXILIARY BASIS SET information:
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
|
||||
br 1 89 58 universal [8s4p3d2f1g|19s5p5d3f1g]
|
||||
h 1 16 11 universal [3s1p1d|5s2p1d]
|
||||
f 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
|
||||
cl 1 77 51 universal [8s4p3d1f1g|14s5p5d2f1g]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 322 218
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 116
|
||||
total number of contracted shells : 70
|
||||
total number of cartesian basis functions : 270
|
||||
total number of SCF-basis functions : 218
|
||||
|
||||
|
||||
symmetry group of the molecule : c1
|
||||
|
||||
the group has the following generators :
|
||||
c1(z)
|
||||
|
||||
1 symmetry operations found
|
||||
|
||||
there are 1 real representations : a
|
||||
|
||||
maximum number of shells which are related by symmetry : 1
|
||||
|
||||
|
||||
mo occupation :
|
||||
irrep mo's occupied
|
||||
a 80 34
|
||||
|
||||
number of basis functions : 80
|
||||
number of occupied orbitals : 34
|
||||
|
||||
|
||||
------------------
|
||||
density functional
|
||||
------------------
|
||||
iterations will be done with small grid
|
||||
|
||||
spherical integration : Lebedev's spherical grid
|
||||
spherical gridsize : 3
|
||||
i.e. gridpoints : 302
|
||||
value for diffuse not defined
|
||||
radial integration : Chebyshev 2nd kind (scaling 3)
|
||||
radial gridsize : 3
|
||||
integration cells : 5
|
||||
partition function : becke
|
||||
partition sharpness : 3
|
||||
|
||||
|
||||
biggest AO integral is expected to be 21.655055823
|
||||
|
||||
------------------------
|
||||
RI-J - INFORMATION
|
||||
------------------------
|
||||
Memory core needed for (P|Q) and Cholesky 1 MByte on GA
|
||||
Memory core minimum needed except 1 MByte
|
||||
|
||||
****************************************
|
||||
Memory allocated for RI-J 1 MByte
|
||||
plus additional 12 MByte (integrals) (GA)
|
||||
plus additional 1 MByte (pqmatrix) (GA)
|
||||
****************************************
|
||||
|
||||
|
||||
------------------------
|
||||
nuclear repulsion energy : 317.776393182
|
||||
------------------------
|
||||
|
||||
_________________________________
|
||||
| |
|
||||
| DFTD3 V2.1 Rev 1 |
|
||||
| S.Grimme, University Muenster |
|
||||
| Tue May 10 2011 |
|
||||
| see standalone version |
|
||||
| dftd3 -h for options |
|
||||
|_________________________________|
|
||||
|
||||
Please cite DFT-D3 work done with this code as:
|
||||
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
|
||||
J. Chem. Phys, 132 (2010), 154104.
|
||||
If used with BJ-damping cite also
|
||||
S. Grimme, S. Ehrlich and L. Goerigk,
|
||||
J. Comput. Chem. 32 (2011), 1456-1465
|
||||
For DFT-D2 the reference is
|
||||
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
|
||||
|
||||
C6 coefficients used:
|
||||
2 C6 for element 1
|
||||
Z= 1 CN= 0.912 C6(AA)= 3.03
|
||||
Z= 1 CN= 0.000 C6(AA)= 7.59
|
||||
5 C6 for element 6
|
||||
Z= 6 CN= 0.000 C6(AA)= 49.11
|
||||
Z= 6 CN= 0.987 C6(AA)= 43.25
|
||||
Z= 6 CN= 1.998 C6(AA)= 29.36
|
||||
Z= 6 CN= 2.999 C6(AA)= 25.78
|
||||
Z= 6 CN= 3.984 C6(AA)= 18.21
|
||||
2 C6 for element 9
|
||||
Z= 9 CN= 0.000 C6(AA)= 9.69
|
||||
Z= 9 CN= 0.998 C6(AA)= 7.13
|
||||
2 C6 for element 17
|
||||
Z= 17 CN= 0.000 C6(AA)= 92.35
|
||||
Z= 17 CN= 0.997 C6(AA)= 90.40
|
||||
2 C6 for element 35
|
||||
Z= 35 CN= 0.000 C6(AA)= 167.13
|
||||
Z= 35 CN= 0.997 C6(AA)= 169.24
|
||||
|
||||
# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au]
|
||||
1 -5.30893 2.67177 -0.18681 c 1.455 3.971 18.4 530.9 18809.1
|
||||
2 -1.58016 2.70263 -0.23112 br 1.683 1.318 169.2 10700.5 828814.5
|
||||
3 -5.92255 1.74003 -1.91714 h 1.091 1.037 3.1 37.2 550.6
|
||||
4 -6.15513 5.06459 -0.11520 f 1.150 1.191 7.1 122.2 2562.1
|
||||
5 -6.53616 0.95832 2.45027 cl 1.552 1.275 90.4 3771.9 192787.5
|
||||
|
||||
molecular C6(AA) [au] = 962.54
|
||||
|
||||
DFT-D V3
|
||||
DF b3-lyp
|
||||
parameters
|
||||
s6 : 1.0000
|
||||
s8 : 1.7030
|
||||
rs6 : 1.2610
|
||||
rs18 : 1.0000
|
||||
alpha6 : 14.0000
|
||||
alpha8 : 16.0000
|
||||
k1-k3 : 16.0000 1.3333 -4.0000
|
||||
|
||||
Edisp /kcal,au: -1.3877 -0.00221147
|
||||
|
||||
E6 /kcal : -0.0295
|
||||
E8 /kcal : -1.3583
|
||||
% E8 : 97.88
|
||||
nuclear repulsion energy = 317.776393182
|
||||
empirical dispersive energy correction = -0.002211470
|
||||
nuclear repulsion + dispersion correction = 317.774181712
|
||||
|
||||
|
||||
-----------------
|
||||
-S,T+V- integrals
|
||||
-----------------
|
||||
|
||||
1e-integrals will be neglected if expon. factor < 0.388600E-10
|
||||
|
||||
Difference densities algorithm switched on.
|
||||
The maximal number of linear combinations of
|
||||
difference densities is 20 .
|
||||
|
||||
automatic virtual orbital shift switched on
|
||||
shift if e(lumo)-e(homo) < 0.10000000
|
||||
|
||||
|
||||
DIIS switched on: error vector is FDS-SDF
|
||||
Max. Iterations for DIIS is : 4
|
||||
DIIS matrix (see manual)
|
||||
Scaling factor of diagonals : 1.200
|
||||
threshold for scaling factor : 0.000
|
||||
|
||||
scf convergence criterion : increment of total energy < .1000000D-05
|
||||
and increment of one-electron energy < .1000000D-02
|
||||
|
||||
MOs are in ASCII format !
|
||||
|
||||
mo-orthogonalization by Cholesky decomposition
|
||||
|
||||
DSCF restart information will be dumped onto file mos
|
||||
|
||||
|
||||
Starting SCF iterations
|
||||
|
||||
non-zero weights= 9502
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
1 -3172.3308031309 -5041.1607225 1551.0557376 0.000D+00 0.388D-09
|
||||
Exc = -109.056002160 Coul = 1686.64785062
|
||||
exK = -26.5361108162
|
||||
N = 68.000217395
|
||||
current damping = 0.700
|
||||
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
2 -3172.3308033545 -5041.1611273 1551.0561422 0.701D-03 0.246D-09
|
||||
Exc = -109.056011717 Eck = 1660.11215393
|
||||
N = 68.000217425
|
||||
current damping = 0.700
|
||||
|
||||
Norm of current diis error: 0.39660E-03
|
||||
|
||||
ENERGY CONVERGED !
|
||||
|
||||
non-zero weights= 32260
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
3 -3172.3307144751 -5041.1609622 1551.0560661 0.176D-03 0.188D-09
|
||||
Exc = -109.055923890 Eck = 1660.11198994
|
||||
N = 67.999996414
|
||||
current damping = 0.750
|
||||
|
||||
Norm of current diis error: 0.20674E-03
|
||||
|
||||
End of SCF iterations
|
||||
|
||||
convergence criteria satisfied after 3 iterations
|
||||
|
||||
|
||||
|
||||
|
||||
==============================================================================
|
||||
electrostatic moments
|
||||
==============================================================================
|
||||
|
||||
nuc elec -> total
|
||||
------------------------------------------------------------------------------
|
||||
charge
|
||||
------------------------------------------------------------------------------
|
||||
68.000000 -68.000000 -0.000000
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
dipole moment
|
||||
------------------------------------------------------------------------------
|
||||
x -259.592812 259.399094 -0.193718
|
||||
y 174.235252 -174.459318 -0.224065
|
||||
z 29.490500 -29.926234 -0.435734
|
||||
|
||||
| dipole moment | = 0.5269 a.u. = 1.3392 debye
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
quadrupole moment
|
||||
------------------------------------------------------------------------------
|
||||
xx 1358.811973 -1387.614582 -28.802609
|
||||
yy 547.967181 -580.868302 -32.901120
|
||||
zz 107.939131 -138.524081 -30.584950
|
||||
xy -631.923684 632.873979 0.950295
|
||||
xz -235.792519 238.473008 2.680489
|
||||
yz 6.474386 -7.262365 -0.787979
|
||||
|
||||
1/3 trace= -30.762893
|
||||
anisotropy= 6.228689
|
||||
|
||||
==============================================================================
|
||||
|
||||
|
||||
ridft profiling
|
||||
--------------------------------------------------------------------
|
||||
module cpu total (s) % wall total (s) %
|
||||
|
||||
RIDFT 2.2 100.00 5.1 100.00
|
||||
Ridft_b_scf 0.8 38.86 2.0 38.85
|
||||
b_scf_prelim 0.0 0.37 0.0 0.78
|
||||
b_scf_molinp 0.3 11.79 0.7 12.89
|
||||
b_scf_cosmo 0.0 0.00 0.0 0.00
|
||||
b_scf_init0 0.0 0.00 0.0 0.00
|
||||
b_scf_auxbas 0.2 10.13 0.4 7.82
|
||||
b_scf_symmetry 0.0 0.55 0.0 0.39
|
||||
b_scf_params 0.2 10.68 0.5 9.84
|
||||
b_scf_ri-j 0.0 1.66 0.1 1.70
|
||||
b_scf_ri-j_auxpq 0.0 1.29 0.1 1.10
|
||||
ri-j_auxpq_chol 0.0 0.00 0.0 0.10
|
||||
b_scf_1elec 0.1 2.95 0.2 3.91
|
||||
b_scf_moinput 0.0 0.74 0.1 1.49
|
||||
moinput_orthmos 0.0 0.00 0.0 0.04
|
||||
b_scf_dft-dstmax 0.0 0.00 0.0 0.02
|
||||
Ridft_scf 1.3 58.93 3.0 58.92
|
||||
Scf_b_loop 0.0 0.18 0.0 0.08
|
||||
noga 0.0 0.00 0.0 0.00
|
||||
Scf_loop 1.3 58.01 3.0 58.14
|
||||
scf_loop_mkdmat 0.0 0.37 0.0 0.18
|
||||
scf_loop_ri-j 0.4 20.63 1.1 21.05
|
||||
ri-j_near_lpdrc1 0.0 0.18 0.0 0.06
|
||||
ri-j_near_lpdrc2 0.0 0.00 0.0 0.00
|
||||
scf_loop_ex-K 0.4 18.60 0.9 18.06
|
||||
scf_loop_k1 0.4 17.86 0.9 16.96
|
||||
scf_loop_dft 0.3 15.47 0.8 14.71
|
||||
dft_grid_con 0.1 3.31 0.2 3.50
|
||||
dft_xcrhf 0.1 4.42 0.2 4.28
|
||||
dft_getval 0.0 2.21 0.1 1.53
|
||||
funct2 dst 0.0 0.00 0.0 0.00
|
||||
funct2 f2loop1 0.0 0.92 0.0 0.43
|
||||
funct2 f2loop2 0.0 0.18 0.0 0.65
|
||||
funct2 s+c 0.0 1.11 0.0 0.27
|
||||
funct2 cmf_2 0.0 0.37 0.0 0.25
|
||||
dft_mkdens 0.0 1.10 0.1 1.62
|
||||
dft_gga-fun 0.0 0.55 0.0 0.18
|
||||
dft_mkfock 0.0 0.55 0.0 0.74
|
||||
scf_loop_energy 0.0 0.00 0.0 0.16
|
||||
scf_loop_mkfock 0.0 0.00 0.0 0.02
|
||||
scf_loop_diis 0.0 1.66 0.1 2.17
|
||||
scf_loop_diag 0.0 1.10 0.1 1.62
|
||||
scf_loop_modump 0.0 0.00 0.0 0.00
|
||||
Scf_a_loop 0.0 0.74 0.0 0.68
|
||||
Ridft_a_scf 0.0 2.21 0.1 2.23
|
||||
a_scf_fanal 0.0 1.84 0.1 1.70
|
||||
|
||||
|
||||
|
||||
------------------------------------------------------------------------
|
||||
total cpu-time : 2.18 seconds
|
||||
total wall-time : 5.17 seconds
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
**** ridft : all done ****
|
||||
|
||||
|
||||
2015-05-04 13:55:31.048
|
||||
|
||||
@ -0,0 +1,390 @@
|
||||
<<<<<<<<<<<<<<< OUTPUT FROM PROCESS 3 >>>>>>>>>>>>>>>
|
||||
distribution of control by ridft_mpi/rdgrad_mpi
|
||||
|
||||
ridft (akhaberhauer) : TURBOMOLE V6.6( 19134 ) 3 Jun 2014 at 14:53:30
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 13:55:25.881
|
||||
|
||||
Default GA heap smaller than $ricore!
|
||||
GA heap raised to: 81920000
|
||||
par_setmem: 81920000 131072 F
|
||||
MA: Allocated stack: 1.000000 MB/processor
|
||||
SHM: Allocated heap : 625.0000 MB/processor
|
||||
********** GlobalArray OPTION SETTINGS : **********
|
||||
distributed memory heap/proc = 81920000
|
||||
distributed memory stack/proc = 131072
|
||||
*****************************************************
|
||||
Distributing input file(s)
|
||||
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| general information about current run |
|
||||
+--------------------------------------------------+
|
||||
|
||||
|
||||
|
||||
SCF run will be profiled !
|
||||
|
||||
DENSITY CONVERGENCE CHECK UNAVAILABLE IN GA VERSION!
|
||||
A Hybrid-DFT calculation using the RI-J approximation will be carried out.
|
||||
Allocatable memory for RI due to $ricore (MB): 500
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| Atomic coordinate, charge and isotop information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
atomic coordinates atom charge isotop
|
||||
-5.30892633 2.67177337 -0.18681002 c 6.000 0
|
||||
-1.58016444 2.70262510 -0.23112396 br 35.000 0
|
||||
-5.92254749 1.74003353 -1.91713859 h 1.000 0
|
||||
-6.15512884 5.06458834 -0.11520042 f 9.000 0
|
||||
-6.53616421 0.95831794 2.45027300 cl 17.000 0
|
||||
|
||||
center of nuclear mass : -3.69569429 2.57840006 0.42092550
|
||||
center of nuclear charge: -3.81754135 2.56228312 0.43368382
|
||||
|
||||
+--------------------------------------------------+
|
||||
| basis set information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 27 14 6-31G* [3s2p1d|10s4p1d]
|
||||
br 1 95 32 6-31G* [5s4p3d|22s16p5d]
|
||||
h 1 4 2 6-31G* [2s|4s]
|
||||
f 1 27 14 6-31G* [3s2p1d|10s4p1d]
|
||||
cl 1 51 18 6-31G* [4s3p1d|16s10p1d]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 204 80
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 104
|
||||
total number of contracted shells : 34
|
||||
total number of cartesian basis functions : 86
|
||||
total number of SCF-basis functions : 80
|
||||
|
||||
|
||||
integral neglect threshold : 0.39E-09
|
||||
integral storage threshold THIZE : 0.10E-04
|
||||
integral storage threshold THIME : 5
|
||||
|
||||
RI-J AUXILIARY BASIS SET information:
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
|
||||
br 1 89 58 universal [8s4p3d2f1g|19s5p5d3f1g]
|
||||
h 1 16 11 universal [3s1p1d|5s2p1d]
|
||||
f 1 70 49 universal [6s4p3d1f1g|12s5p4d2f1g]
|
||||
cl 1 77 51 universal [8s4p3d1f1g|14s5p5d2f1g]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 322 218
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 116
|
||||
total number of contracted shells : 70
|
||||
total number of cartesian basis functions : 270
|
||||
total number of SCF-basis functions : 218
|
||||
|
||||
|
||||
symmetry group of the molecule : c1
|
||||
|
||||
the group has the following generators :
|
||||
c1(z)
|
||||
|
||||
1 symmetry operations found
|
||||
|
||||
there are 1 real representations : a
|
||||
|
||||
maximum number of shells which are related by symmetry : 1
|
||||
|
||||
|
||||
mo occupation :
|
||||
irrep mo's occupied
|
||||
a 80 34
|
||||
|
||||
number of basis functions : 80
|
||||
number of occupied orbitals : 34
|
||||
|
||||
|
||||
------------------
|
||||
density functional
|
||||
------------------
|
||||
iterations will be done with small grid
|
||||
|
||||
spherical integration : Lebedev's spherical grid
|
||||
spherical gridsize : 3
|
||||
i.e. gridpoints : 302
|
||||
value for diffuse not defined
|
||||
radial integration : Chebyshev 2nd kind (scaling 3)
|
||||
radial gridsize : 3
|
||||
integration cells : 5
|
||||
partition function : becke
|
||||
partition sharpness : 3
|
||||
|
||||
|
||||
biggest AO integral is expected to be 21.655055823
|
||||
|
||||
------------------------
|
||||
RI-J - INFORMATION
|
||||
------------------------
|
||||
Memory core needed for (P|Q) and Cholesky 1 MByte on GA
|
||||
Memory core minimum needed except 1 MByte
|
||||
|
||||
****************************************
|
||||
Memory allocated for RI-J 1 MByte
|
||||
plus additional 12 MByte (integrals) (GA)
|
||||
plus additional 1 MByte (pqmatrix) (GA)
|
||||
****************************************
|
||||
|
||||
|
||||
------------------------
|
||||
nuclear repulsion energy : 317.776393182
|
||||
------------------------
|
||||
|
||||
_________________________________
|
||||
| |
|
||||
| DFTD3 V2.1 Rev 1 |
|
||||
| S.Grimme, University Muenster |
|
||||
| Tue May 10 2011 |
|
||||
| see standalone version |
|
||||
| dftd3 -h for options |
|
||||
|_________________________________|
|
||||
|
||||
Please cite DFT-D3 work done with this code as:
|
||||
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
|
||||
J. Chem. Phys, 132 (2010), 154104.
|
||||
If used with BJ-damping cite also
|
||||
S. Grimme, S. Ehrlich and L. Goerigk,
|
||||
J. Comput. Chem. 32 (2011), 1456-1465
|
||||
For DFT-D2 the reference is
|
||||
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
|
||||
|
||||
C6 coefficients used:
|
||||
2 C6 for element 1
|
||||
Z= 1 CN= 0.912 C6(AA)= 3.03
|
||||
Z= 1 CN= 0.000 C6(AA)= 7.59
|
||||
5 C6 for element 6
|
||||
Z= 6 CN= 0.000 C6(AA)= 49.11
|
||||
Z= 6 CN= 0.987 C6(AA)= 43.25
|
||||
Z= 6 CN= 1.998 C6(AA)= 29.36
|
||||
Z= 6 CN= 2.999 C6(AA)= 25.78
|
||||
Z= 6 CN= 3.984 C6(AA)= 18.21
|
||||
2 C6 for element 9
|
||||
Z= 9 CN= 0.000 C6(AA)= 9.69
|
||||
Z= 9 CN= 0.998 C6(AA)= 7.13
|
||||
2 C6 for element 17
|
||||
Z= 17 CN= 0.000 C6(AA)= 92.35
|
||||
Z= 17 CN= 0.997 C6(AA)= 90.40
|
||||
2 C6 for element 35
|
||||
Z= 35 CN= 0.000 C6(AA)= 167.13
|
||||
Z= 35 CN= 0.997 C6(AA)= 169.24
|
||||
|
||||
# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au]
|
||||
1 -5.30893 2.67177 -0.18681 c 1.455 3.971 18.4 530.9 18809.1
|
||||
2 -1.58016 2.70263 -0.23112 br 1.683 1.318 169.2 10700.5 828814.5
|
||||
3 -5.92255 1.74003 -1.91714 h 1.091 1.037 3.1 37.2 550.6
|
||||
4 -6.15513 5.06459 -0.11520 f 1.150 1.191 7.1 122.2 2562.1
|
||||
5 -6.53616 0.95832 2.45027 cl 1.552 1.275 90.4 3771.9 192787.5
|
||||
|
||||
molecular C6(AA) [au] = 962.54
|
||||
|
||||
DFT-D V3
|
||||
DF b3-lyp
|
||||
parameters
|
||||
s6 : 1.0000
|
||||
s8 : 1.7030
|
||||
rs6 : 1.2610
|
||||
rs18 : 1.0000
|
||||
alpha6 : 14.0000
|
||||
alpha8 : 16.0000
|
||||
k1-k3 : 16.0000 1.3333 -4.0000
|
||||
|
||||
Edisp /kcal,au: -1.3877 -0.00221147
|
||||
|
||||
E6 /kcal : -0.0295
|
||||
E8 /kcal : -1.3583
|
||||
% E8 : 97.88
|
||||
nuclear repulsion energy = 317.776393182
|
||||
empirical dispersive energy correction = -0.002211470
|
||||
nuclear repulsion + dispersion correction = 317.774181712
|
||||
|
||||
|
||||
-----------------
|
||||
-S,T+V- integrals
|
||||
-----------------
|
||||
|
||||
1e-integrals will be neglected if expon. factor < 0.388600E-10
|
||||
|
||||
Difference densities algorithm switched on.
|
||||
The maximal number of linear combinations of
|
||||
difference densities is 20 .
|
||||
|
||||
automatic virtual orbital shift switched on
|
||||
shift if e(lumo)-e(homo) < 0.10000000
|
||||
|
||||
|
||||
DIIS switched on: error vector is FDS-SDF
|
||||
Max. Iterations for DIIS is : 4
|
||||
DIIS matrix (see manual)
|
||||
Scaling factor of diagonals : 1.200
|
||||
threshold for scaling factor : 0.000
|
||||
|
||||
scf convergence criterion : increment of total energy < .1000000D-05
|
||||
and increment of one-electron energy < .1000000D-02
|
||||
|
||||
MOs are in ASCII format !
|
||||
|
||||
mo-orthogonalization by Cholesky decomposition
|
||||
|
||||
DSCF restart information will be dumped onto file mos
|
||||
|
||||
|
||||
Starting SCF iterations
|
||||
|
||||
non-zero weights= 9502
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
1 -3172.3308031309 -5041.1607225 1551.0557376 0.000D+00 0.388D-09
|
||||
Exc = -109.056002160 Coul = 1686.64785062
|
||||
exK = -26.5361108162
|
||||
N = 68.000217395
|
||||
current damping = 0.700
|
||||
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
2 -3172.3308033545 -5041.1611273 1551.0561422 0.701D-03 0.246D-09
|
||||
Exc = -109.056011717 Eck = 1660.11215393
|
||||
N = 68.000217425
|
||||
current damping = 0.700
|
||||
|
||||
Norm of current diis error: 0.39660E-03
|
||||
|
||||
ENERGY CONVERGED !
|
||||
|
||||
non-zero weights= 32260
|
||||
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
3 -3172.3307144751 -5041.1609622 1551.0560661 0.176D-03 0.188D-09
|
||||
Exc = -109.055923890 Eck = 1660.11198994
|
||||
N = 67.999996414
|
||||
current damping = 0.750
|
||||
|
||||
Norm of current diis error: 0.20674E-03
|
||||
|
||||
End of SCF iterations
|
||||
|
||||
convergence criteria satisfied after 3 iterations
|
||||
|
||||
|
||||
|
||||
|
||||
==============================================================================
|
||||
electrostatic moments
|
||||
==============================================================================
|
||||
|
||||
nuc elec -> total
|
||||
------------------------------------------------------------------------------
|
||||
charge
|
||||
------------------------------------------------------------------------------
|
||||
68.000000 -68.000000 -0.000000
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
dipole moment
|
||||
------------------------------------------------------------------------------
|
||||
x -259.592812 259.399094 -0.193718
|
||||
y 174.235252 -174.459318 -0.224065
|
||||
z 29.490500 -29.926234 -0.435734
|
||||
|
||||
| dipole moment | = 0.5269 a.u. = 1.3392 debye
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
quadrupole moment
|
||||
------------------------------------------------------------------------------
|
||||
xx 1358.811973 -1387.614582 -28.802609
|
||||
yy 547.967181 -580.868302 -32.901120
|
||||
zz 107.939131 -138.524081 -30.584950
|
||||
xy -631.923684 632.873979 0.950295
|
||||
xz -235.792519 238.473008 2.680489
|
||||
yz 6.474386 -7.262365 -0.787979
|
||||
|
||||
1/3 trace= -30.762893
|
||||
anisotropy= 6.228689
|
||||
|
||||
==============================================================================
|
||||
|
||||
|
||||
ridft profiling
|
||||
--------------------------------------------------------------------
|
||||
module cpu total (s) % wall total (s) %
|
||||
|
||||
RIDFT 2.1 100.00 5.1 100.00
|
||||
Ridft_b_scf 0.8 35.47 2.0 38.74
|
||||
b_scf_prelim 0.0 0.57 0.0 0.74
|
||||
b_scf_molinp 0.3 11.89 0.7 13.01
|
||||
b_scf_cosmo 0.0 0.00 0.0 0.00
|
||||
b_scf_init0 0.0 0.00 0.0 0.00
|
||||
b_scf_auxbas 0.2 7.17 0.4 7.49
|
||||
b_scf_symmetry 0.0 0.57 0.0 0.53
|
||||
b_scf_params 0.2 9.81 0.5 9.84
|
||||
b_scf_ri-j 0.0 1.51 0.1 1.70
|
||||
b_scf_ri-j_auxpq 0.0 0.94 0.1 1.10
|
||||
ri-j_auxpq_chol 0.0 0.00 0.0 0.14
|
||||
b_scf_1elec 0.1 2.64 0.2 3.92
|
||||
b_scf_moinput 0.0 1.32 0.1 1.49
|
||||
moinput_orthmos 0.0 0.19 0.0 0.12
|
||||
b_scf_dft-dstmax 0.0 0.00 0.0 0.02
|
||||
Ridft_scf 1.3 62.26 3.0 59.02
|
||||
Scf_b_loop 0.0 0.00 0.0 0.16
|
||||
noga 0.0 0.00 0.0 0.08
|
||||
Scf_loop 1.3 61.89 3.0 58.24
|
||||
scf_loop_mkdmat 0.0 0.19 0.0 0.12
|
||||
scf_loop_ri-j 0.5 24.34 1.1 21.12
|
||||
ri-j_near_lpdrc1 0.0 0.00 0.0 0.06
|
||||
ri-j_near_lpdrc2 0.0 0.00 0.0 0.02
|
||||
scf_loop_ex-K 0.4 18.87 0.9 18.05
|
||||
scf_loop_k1 0.4 18.49 0.9 16.91
|
||||
scf_loop_dft 0.3 15.66 0.7 14.54
|
||||
dft_grid_con 0.1 2.83 0.2 3.16
|
||||
dft_xcrhf 0.1 5.28 0.2 4.06
|
||||
dft_getval 0.1 2.64 0.1 2.02
|
||||
funct2 dst 0.0 0.00 0.0 0.02
|
||||
funct2 f2loop1 0.0 0.94 0.0 0.65
|
||||
funct2 f2loop2 0.0 0.94 0.0 0.80
|
||||
funct2 s+c 0.0 0.57 0.0 0.22
|
||||
funct2 cmf_2 0.0 0.38 0.0 0.14
|
||||
dft_mkdens 0.0 1.70 0.1 1.14
|
||||
dft_gga-fun 0.0 0.38 0.0 0.10
|
||||
dft_mkfock 0.0 0.57 0.0 0.35
|
||||
scf_loop_energy 0.0 0.19 0.0 0.16
|
||||
scf_loop_mkfock 0.0 0.00 0.0 0.04
|
||||
scf_loop_diis 0.0 1.51 0.1 2.18
|
||||
scf_loop_diag 0.0 0.94 0.1 1.69
|
||||
scf_loop_modump 0.0 0.00 0.0 0.00
|
||||
Scf_a_loop 0.0 0.38 0.0 0.63
|
||||
Ridft_a_scf 0.0 2.08 0.1 2.23
|
||||
a_scf_fanal 0.0 1.70 0.1 1.80
|
||||
|
||||
|
||||
|
||||
------------------------------------------------------------------------
|
||||
total cpu-time : 2.13 seconds
|
||||
total wall-time : 5.17 seconds
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
**** ridft : all done ****
|
||||
|
||||
|
||||
2015-05-04 13:55:31.048
|
||||
|
||||
@ -0,0 +1,615 @@
|
||||
# Electronic excitation spectrum of , IRREP a
|
||||
# singlet excitations
|
||||
# excitation energy / nm oscillator strength (length rep.)
|
||||
0.22363210094463E+03 0.53380309018858E-02
|
||||
0.21231925211814E+03 0.11328672311556E-01
|
||||
0.21060080141712E+03 0.82722571152718E-02
|
||||
0.19809912814508E+03 0.13274215551587E-01
|
||||
0.18342770650043E+03 0.30507014618076E-01
|
||||
0.17015435651650E+03 0.13291209195623E+00
|
||||
0.16349998074969E+03 0.70712680182096E-02
|
||||
0.15818544264150E+03 0.27011252878758E-01
|
||||
0.15066237795819E+03 0.13265177178266E-01
|
||||
0.14628459602862E+03 0.12356465303242E+00
|
||||
0.13950240682481E+03 0.19106209585675E-01
|
||||
0.12623455890127E+03 0.75391590913218E-01
|
||||
0.11669619293828E+03 0.16210087478600E+00
|
||||
0.11024744600774E+03 0.30468754304262E+00
|
||||
0.10571471880810E+03 0.18676570248804E-02
|
||||
0.10409414785151E+03 0.13025540339350E-02
|
||||
0.10278395386811E+03 0.12470966385847E+00
|
||||
0.10222975339840E+03 0.21573353698895E-01
|
||||
0.99616436513081E+02 0.57450243264446E-01
|
||||
0.98434478028961E+02 0.49600846834126E-02
|
||||
0.96318003928916E+02 0.29242949482495E+00
|
||||
0.94050308253219E+02 0.92594310808518E-01
|
||||
0.90503454339336E+02 0.30326112614261E-01
|
||||
0.87189072167088E+02 0.47183848777745E-01
|
||||
0.85403395030327E+02 0.10620930827637E+00
|
||||
0.84460556935612E+02 0.25725292945002E+00
|
||||
0.83474416880188E+02 0.93544812992189E-02
|
||||
0.82369818022340E+02 0.36126779750954E+00
|
||||
0.80995008221116E+02 0.45147004564495E-01
|
||||
0.80184958075499E+02 0.28834376104451E+00
|
||||
0.79386120244130E+02 0.55236774117781E-01
|
||||
0.78719554131900E+02 0.91486320045770E-01
|
||||
0.77479205789444E+02 0.37513736213806E+00
|
||||
0.76981921855412E+02 0.15240529815868E+00
|
||||
0.76243656917606E+02 0.56755124114590E-01
|
||||
0.75260980705026E+02 0.19830042119068E+00
|
||||
0.74367279239801E+02 0.41465269705013E-01
|
||||
0.73394653329662E+02 0.64675382270600E-01
|
||||
0.72228717123763E+02 0.54290788003383E-01
|
||||
0.67695670684903E+02 0.40616063360750E-01
|
||||
0.65103985476737E+02 0.59341165846001E-01
|
||||
0.64821229045543E+02 0.13246687180310E-01
|
||||
0.64671850011036E+02 0.81600281303573E-01
|
||||
0.61079596106454E+02 0.26832600455268E-01
|
||||
0.60874896073258E+02 0.52505571111184E-02
|
||||
0.60455378886801E+02 0.13316940966393E-01
|
||||
0.60342229401635E+02 0.10906453608888E-02
|
||||
0.60275356615888E+02 0.19403203692763E-01
|
||||
0.60150666568788E+02 0.12939936881782E+00
|
||||
0.60081942230489E+02 0.17004677014060E+00
|
||||
0.60026778396093E+02 0.84741084221410E-02
|
||||
0.59441894525739E+02 0.64494888876251E-01
|
||||
0.59184044283386E+02 0.15063921925688E+00
|
||||
0.58998526739779E+02 0.52412064720191E-02
|
||||
0.58841187334359E+02 0.11190514285100E-01
|
||||
0.58505912149939E+02 0.51391935021706E-01
|
||||
0.58197844211417E+02 0.36350395461092E-02
|
||||
0.57854321260943E+02 0.82294367678685E-02
|
||||
0.57813969755514E+02 0.23550111438364E-01
|
||||
0.57706126702770E+02 0.15632169697334E-01
|
||||
0.57453207585889E+02 0.30300647381246E-02
|
||||
0.57381774215798E+02 0.96306823464932E-02
|
||||
0.57182178333419E+02 0.23564016369396E-01
|
||||
0.57016314875976E+02 0.13658996459217E-01
|
||||
0.56668194896330E+02 0.76729421970239E-01
|
||||
0.56438706615467E+02 0.70961648131142E-01
|
||||
0.56208334084045E+02 0.14856797068305E-01
|
||||
0.56165797354822E+02 0.82803666403402E-02
|
||||
0.56053355129163E+02 0.23101921314947E-01
|
||||
0.55881677391712E+02 0.36200776042522E-01
|
||||
0.55683333992435E+02 0.48607158873703E-02
|
||||
0.55624014238443E+02 0.26320070535440E-01
|
||||
0.55544615197771E+02 0.28173403740301E-01
|
||||
0.55201420958585E+02 0.67581100403504E-01
|
||||
0.55085192663808E+02 0.76794064386289E-02
|
||||
0.54398760835147E+02 0.69762855723453E-02
|
||||
0.54057468187640E+02 0.10175781815965E-01
|
||||
0.53905654330918E+02 0.21418804970182E-02
|
||||
0.53788743574275E+02 0.10320673515642E+00
|
||||
0.53515691718372E+02 0.10991692234293E+00
|
||||
0.53394209183663E+02 0.13523502047305E+00
|
||||
0.52854963644951E+02 0.24272939446755E-01
|
||||
0.52472249099029E+02 0.54608700388710E-02
|
||||
0.52188958805173E+02 0.99805226350125E-01
|
||||
0.51816089130655E+02 0.38445610206134E-02
|
||||
0.51585657148898E+02 0.60022631243578E-01
|
||||
0.51084767485775E+02 0.58337251935441E+00
|
||||
0.50913673108628E+02 0.42126467780291E+00
|
||||
0.50665365031747E+02 0.31515539752564E+00
|
||||
0.50528755011490E+02 0.26288471197653E+00
|
||||
0.50280112265312E+02 0.84112487558157E-01
|
||||
0.50214564117101E+02 0.98465872411557E-01
|
||||
0.49867008120806E+02 0.23825381738417E+00
|
||||
0.48785635812580E+02 0.21756386710636E+00
|
||||
0.48709905225415E+02 0.30110433972018E-01
|
||||
0.48298707823749E+02 0.36895394812218E-02
|
||||
0.48266818144005E+02 0.81819260657179E-02
|
||||
0.48027928213566E+02 0.15973831731393E+00
|
||||
0.47826552311892E+02 0.14006594130453E-01
|
||||
0.47655696207983E+02 0.20135551769808E-02
|
||||
0.47551855163600E+02 0.14980012306091E-01
|
||||
0.47448645743489E+02 0.56835868456362E-01
|
||||
0.46546019506511E+02 0.58769658166006E+00
|
||||
0.46487782748695E+02 0.40561703321043E+00
|
||||
0.46111056235274E+02 0.27607883541702E+00
|
||||
0.45917048858798E+02 0.17185472309186E+00
|
||||
0.45522036748548E+02 0.20482247560624E-01
|
||||
0.45322460739852E+02 0.73336183068487E-01
|
||||
0.45241396552369E+02 0.28494613161451E-01
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
0.80333301685714E+00 0.10349355781920E-02
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||||
0.80330480834675E+00 0.24429801619402E-02
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||||
0.80324648508565E+00 0.77844846637535E-04
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||||
0.80313028795116E+00 0.12191007858025E-01
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||||
0.80303852726254E+00 0.19941536988126E-01
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||||
0.80300049962294E+00 0.14879267037806E-01
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||||
0.80286090064723E+00 0.18479456853236E-01
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||||
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||||
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||||
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||||
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||||
0.80211124538752E+00 0.15094515886413E-03
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||||
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||||
0.80204637279574E+00 0.92938969621477E-03
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
0.76623712184690E+00 0.39967749615925E-05
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
0.69370096898837E+00 0.32766174769530E-08
|
||||
0.69369763026851E+00 0.32077445322700E-08
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||||
0.69246364993197E+00 0.20684413478904E-04
|
||||
0.45377416313833E+00 0.33106003471146E-02
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||||
0.45351299097365E+00 0.34980498028217E-02
|
||||
0.45264820626536E+00 0.19530634144624E-03
|
||||
0.45225941121077E+00 0.91973466055106E-04
|
||||
0.45203913049526E+00 0.57074005763818E-04
|
||||
0.45114639563717E+00 0.21108904139830E-04
|
||||
0.45112576243810E+00 0.32969258972045E-05
|
||||
0.45111837938649E+00 0.16910582687535E-04
|
||||
0.45110328160307E+00 0.48991099316857E-05
|
||||
0.45097427102150E+00 0.47513976007730E-04
|
||||
0.45074215950120E+00 0.33978165456661E-04
|
||||
0.45072228383116E+00 0.41227881893297E-04
|
||||
0.44991604002327E+00 0.40980559802791E-04
|
||||
0.43867232268381E+00 0.11340741121149E-05
|
||||
0.43866650899958E+00 0.37351677225815E-06
|
||||
0.43864544117934E+00 0.58743023873076E-06
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
0.94345217281871E-01 0.84048911108132E-04
|
||||
0.94333543504881E-01 0.19843476869016E-04
|
||||
0.94324643449700E-01 0.51295034980685E-04
|
||||
0.94296205492972E-01 0.48374113587262E-04
|
||||
0.94295896339715E-01 0.90092734427930E-05
|
||||
0.94295202605317E-01 0.83034321209604E-04
|
||||
0.94293407630486E-01 0.17689433145110E-03
|
||||
0.94288429070954E-01 0.24133403657887E-02
|
||||
0.94277738939564E-01 0.45380683705086E-02
|
||||
0.94276613970672E-01 0.44151483616198E-02
|
||||
0.94240249181954E-01 0.15299412517476E-02
|
||||
0.93765301092093E-01 0.60610749985684E-06
|
||||
0.93765045196832E-01 0.64240635224620E-06
|
||||
0.93764186183546E-01 0.23174760299989E-08
|
||||
0.93764124356888E-01 0.21664074452941E-08
|
||||
0.93741341414969E-01 0.71606461253518E-05
|
||||
@ -0,0 +1,127 @@
|
||||
hostname is akhaberhauer
|
||||
|
||||
uff (akhaberhauer) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 13:38:01.853
|
||||
|
||||
|
||||
uff (akhaberhauer) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 13:38:01.853
|
||||
|
||||
|
||||
u f f
|
||||
|
||||
by K. May, R. Ahlrichs
|
||||
|
||||
quantum chemistry group
|
||||
university karlsruhe
|
||||
germany
|
||||
|
||||
|
||||
<UFF<-rdparm> 127 atomtypes are read from file
|
||||
/opt/TURBOMOLE_6.6/parameter/uffparms.in
|
||||
|
||||
<UFF> The following terms are included in the Force Field !
|
||||
<UFF> Bond terms are included !
|
||||
<UFF> Angle terms are included !
|
||||
<UFF> Torsion terms are included !
|
||||
<UFF> Inversion terms are included !
|
||||
<UFF> Nonbonded terms (vdW) are included !
|
||||
<UFF> Nonbonded terms (el) are included !
|
||||
|
||||
<UFF> Required memory : 0.22 MB
|
||||
|
||||
|
||||
symmetry group of the molecule : c1
|
||||
|
||||
the group has the following generators :
|
||||
c1(z)
|
||||
|
||||
1 symmetry operations found
|
||||
<getnxt12> There is no topology check!
|
||||
|
||||
Bond analyse
|
||||
------------
|
||||
Group# MTYPE UFFTYPE # of Atoms # of next Neighbours
|
||||
1 c c_3 1 4
|
||||
2 br br 1 1
|
||||
3 h h_ 1 1
|
||||
4 f f_ 1 1
|
||||
5 cl cl 1 1
|
||||
|
||||
Molecule: natoms= 5
|
||||
c c_3 -5.30039834382430 2.66591224470709 -0.18676163371309
|
||||
br br -1.64179406425105 2.64590004495983 -0.22958282788428
|
||||
h h_ -5.96134895606238 1.76827343432508 -1.92504511430928
|
||||
f f_ -6.16551496745934 5.07837442047156 -0.11187178706683
|
||||
cl cl -6.43387497559043 0.97887813683476 2.45326136297347
|
||||
|
||||
<UFF> Number of fixed atoms is nafix= 0
|
||||
|
||||
.................................................
|
||||
Optimization
|
||||
.................................................
|
||||
|
||||
|
||||
1 -cycle .................................
|
||||
UFF energy = 0.761056D-03 |dE/dxyz| = 0.261011D-01
|
||||
UFF Delta E=0.761056D-03
|
||||
|
||||
<UFF> Project trans. and rot. out of hessian
|
||||
<UFF<-uffrelax> Set fmat(i,i) to one !
|
||||
<UFF<-uffrelax> Newton Step !
|
||||
<UFF<-uffrelax> Line search ended with alphaopt= 1.00
|
||||
<UFF<-uffrelax> Norm of displacement |dx|= 0.10694D+00
|
||||
|
||||
2 -cycle .................................
|
||||
UFF energy = 0.171010D-06 |dE/dxyz| = 0.376760D-03
|
||||
UFF Delta E=-.760885D-03
|
||||
|
||||
<UFF<-uffrelax> Newton Step !
|
||||
<UFF<-uffrelax> Line search ended with alphaopt= 1.00
|
||||
<UFF<-uffrelax> Norm of displacement |dx|= 0.11979D-02
|
||||
|
||||
3 -cycle .................................
|
||||
UFF energy = 0.349219D-09 |dE/dxyz| = 0.739945D-07
|
||||
UFF Delta E=-.170661D-06
|
||||
|
||||
<UFF<-uffrelax> Newton Step !
|
||||
<UFF<-uffrelax> Norm of displacement |dx|= 0.33095D-06
|
||||
|
||||
4 -cycle .................................
|
||||
UFF energy = 0.349211D-09 |dE/dxyz| = 0.792213D-14
|
||||
UFF Delta E=-.761363D-14
|
||||
|
||||
<UFF<-uffrelax> Newton Step !
|
||||
<UFF<-uffrelax> Norm of displacement |dx|= 0.54588D-13
|
||||
|
||||
<UFF> Optimization sucessfully ................
|
||||
|
||||
<UFF> Project trans. and rot. out of hessian
|
||||
|
||||
Eigenvalues of Hesse matric without Trans. and Rot. :
|
||||
-8.32667D-17 -5.55112D-17 -2.77556D-17 0.00000D+00 0.00000D+00
|
||||
2.77556D-17 7.00663D-02 8.03257D-02 9.79535D-02 1.22211D-01
|
||||
1.28363D-01 2.59615D-01 6.38270D-01 7.39432D-01 9.06435D-01
|
||||
|
||||
UFF profiling
|
||||
--------------------------------------------------------------------
|
||||
module cpu total (s) % wall total (s) %
|
||||
|
||||
UFF (total) 0.0 100.00 0.0 0.00
|
||||
Pre.Proc. 0.0 50.00 0.0 0.00
|
||||
Topology 0.0 0.00 0.0 0.00
|
||||
FF val/prms 0.0 0.00 0.0 0.00
|
||||
cpegh 0.0 0.00 0.0 0.00
|
||||
dsyprj 0.0 0.00 0.0 0.00
|
||||
uffrelax 0.0 0.00 0.0 0.00
|
||||
numhess 0.0 0.00 0.0 0.00
|
||||
eighess 0.0 0.00 0.0 0.00
|
||||
Postproc. 0.0 0.00 0.0 0.00
|
||||
|
||||
UFF ended normally
|
||||
@ -0,0 +1,3 @@
|
||||
your optimization has converged !
|
||||
convergence criteria are fulfilled in 4-cycles
|
||||
dE/au= -0.7613631E-14 |dE/dxyz|=.7922126E-14
|
||||
@ -0,0 +1,3 @@
|
||||
$energy UFF energy
|
||||
1 0.0000000003
|
||||
$end
|
||||
@ -0,0 +1,46 @@
|
||||
$grad cartesian gradients
|
||||
cycle = 1 UFF energy = 0.0007610563 |dE/dxyz| = 0.026101
|
||||
-5.30039834382430 2.66591224470709 -0.18676163371309 c
|
||||
-1.64179406425105 2.64590004495983 -0.22958282788428 br
|
||||
-5.96134895606238 1.76827343432508 -1.92504511430928 h
|
||||
-6.16551496745934 5.07837442047156 -0.11187178706683 f
|
||||
-6.43387497559043 0.97887813683476 2.45326136297347 cl
|
||||
-.11868828468740D-01 0.93650067537828D-02 0.24200277677645D-02
|
||||
0.10119346086113D-02 -.68852379289801D-03 -.19564369606644D-02
|
||||
0.45879321105671D-02 0.47159577871701D-02 0.68624357779497D-02
|
||||
0.48222887286080D-02 -.16729474371992D-01 -.16708469863936D-02
|
||||
0.14466730209540D-02 0.33370336239373D-02 -.56551795986562D-02
|
||||
cycle = 2 UFF energy = 0.0000001710 |dE/dxyz| = 0.000377
|
||||
-5.29105914673680 2.65697287876846 -0.20826186521155 c
|
||||
-1.63670469133398 2.66864062829441 -0.15506758697536 br
|
||||
-5.96098170798501 1.73498168537007 -1.96790789829456 h
|
||||
-6.16989658029462 5.11382603180603 -0.12309021934863 f
|
||||
-6.44428918083710 0.96291705705936 2.45432756983008 cl
|
||||
-.28519807382990D-03 -.34259780038166D-04 -.64153991174566D-04
|
||||
0.21899460014312D-03 0.12177839385392D-04 0.42861408727665D-06
|
||||
0.44646335705075D-04 -.12660649208678D-04 -.16255997269332D-04
|
||||
0.21677135093135D-04 0.70514556103997D-05 0.52460023819360D-04
|
||||
-.11999711143458D-06 0.27691134251052D-04 0.27521350537260D-04
|
||||
cycle = 3 UFF energy = 0.0000000003 |dE/dxyz| = 0.000000
|
||||
-5.29060703133425 2.65713745895813 -0.20807472347838 c
|
||||
-1.63736013260143 2.66876801691414 -0.15497611713884 br
|
||||
-5.96102011646792 1.73507716182567 -1.96747781053489 h
|
||||
-6.16996906285725 5.11382184618579 -0.12353567660245 f
|
||||
-6.44397496392665 0.96253379741459 2.45406432775455 cl
|
||||
0.33363602848192D-07 -.34365460921857D-07 -.35617092234371D-07
|
||||
0.19611042975786D-12 0.21857843517236D-08 0.10256647662467D-07
|
||||
-.12654879989087D-07 -.17340454258569D-08 -.56478235752789D-08
|
||||
-.16615036293173D-07 0.28303900570165D-07 0.16311481152152D-07
|
||||
-.40938826763615D-08 0.56098214258254D-08 0.14696786995032D-07
|
||||
cycle = 4 UFF energy = 0.0000000003 |dE/dxyz| = 0.000000
|
||||
-5.29060707929408 2.65713753351280 -0.20807458575656 c
|
||||
-1.63736017710797 2.66876799403782 -0.15497625009155 br
|
||||
-5.96101996489816 1.73507719280168 -1.96747768749615 h
|
||||
-6.16996905474801 5.11382185551130 -0.12353577328980 f
|
||||
-6.44397503113929 0.96253370543472 2.45406429663405 cl
|
||||
-.15693269522565D-14 -.35238793008474D-14 -.42626518024429D-14
|
||||
0.13834319301189D-14 0.70758125446661D-15 0.12236485713173D-14
|
||||
-.37428903631510D-16 -.98503515491100D-15 -.19712858021013D-14
|
||||
-.28429707962525D-16 0.25295895698338D-14 0.28975654578348D-14
|
||||
0.25175396791262D-15 0.12717437373371D-14 0.21127228871778D-14
|
||||
$end
|
||||
@ -0,0 +1,28 @@
|
||||
5
|
||||
Energy = 0.0007610563
|
||||
c -2.8048492 1.4107396 -0.0988300 0.00 -0.0224288 0.0176973 0.0045732
|
||||
br -0.8687998 1.4001496 -0.1214900 0.00 0.0019123 -0.0013011 -0.0036971
|
||||
h -3.1546091 0.9357297 -1.0186897 0.00 0.0086699 0.0089119 0.0129681
|
||||
f -3.2626491 2.6873592 -0.0592000 0.00 0.0091128 -0.0316141 -0.0031574
|
||||
cl -3.4046590 0.5179999 1.2982096 0.00 0.0027338 0.0063061 -0.0106867
|
||||
5
|
||||
Energy = 0.0000001710
|
||||
c -2.7999071 1.4060091 -0.1102074 0.00 -0.0005389 -0.0000647 -0.0001212
|
||||
br -0.8661066 1.4121834 -0.0820582 0.00 0.0004138 0.0000230 0.0000008
|
||||
h -3.1544148 0.9181125 -1.0413717 0.00 0.0000844 -0.0000239 -0.0000307
|
||||
f -3.2649677 2.7061194 -0.0651365 0.00 0.0000410 0.0000133 0.0000991
|
||||
cl -3.4101700 0.5095536 1.2987738 0.00 -0.0000002 0.0000523 0.0000520
|
||||
5
|
||||
Energy = 0.0000000003
|
||||
c -2.7996679 1.4060962 -0.1101084 0.00 0.0000001 -0.0000001 -0.0000001
|
||||
br -0.8664534 1.4122508 -0.0820098 0.00 0.0000000 0.0000000 0.0000000
|
||||
h -3.1544351 0.9181630 -1.0411441 0.00 -0.0000000 -0.0000000 -0.0000000
|
||||
f -3.2650061 2.7061172 -0.0653722 0.00 -0.0000000 0.0000001 0.0000000
|
||||
cl -3.4100037 0.5093508 1.2986345 0.00 -0.0000000 0.0000000 0.0000000
|
||||
5
|
||||
Energy = 0.0000000003
|
||||
c -2.7996679 1.4060962 -0.1101083 0.00 -0.0000000 -0.0000000 -0.0000000
|
||||
br -0.8664534 1.4122508 -0.0820099 0.00 0.0000000 0.0000000 0.0000000
|
||||
h -3.1544350 0.9181630 -1.0411441 0.00 -0.0000000 -0.0000000 -0.0000000
|
||||
f -3.2650061 2.7061172 -0.0653723 0.00 -0.0000000 0.0000000 0.0000000
|
||||
cl -3.4100038 0.5093508 1.2986345 0.00 0.0000000 0.0000000 0.0000000
|
||||
@ -0,0 +1,93 @@
|
||||
$hessian
|
||||
0.4777728153 -0.0369893158 0.0057557366 -0.1973639764 -0.0092305378
|
||||
-0.0072639429 -0.0915616702 -0.0237947507 -0.0652344130 -0.1145268170
|
||||
0.0921111093 0.0104483585 -0.0743203517 -0.0220965049 0.0562942607
|
||||
-0.0369893158 0.5909952860 0.0035746244 -0.0005652955 -0.0448053752
|
||||
0.0054477717 -0.0319381257 -0.1157638078 -0.0820183976 0.0978428401
|
||||
-0.3376227603 -0.0063333282 -0.0283501031 -0.0928033426 0.0793293298
|
||||
0.0057557366 0.0035746244 0.5096665797 -0.0023741234 0.0053373934
|
||||
-0.0353246969 -0.0729242032 -0.0712235147 -0.2303725261 0.0106630515
|
||||
-0.0063820898 -0.0764850111 0.0588795384 0.0686935866 -0.1674843456
|
||||
-0.1973639764 -0.0005652955 -0.0023741234 0.1974602682 0.0006002485
|
||||
0.0025292663 0.0002553578 -0.0000410028 -0.0000758144 -0.0001094463
|
||||
-0.0000390688 -0.0000031149 -0.0002422033 0.0000451186 -0.0000762137
|
||||
-0.0092305378 -0.0448053752 0.0053373934 0.0006002485 0.0308056007
|
||||
-0.0047861347 -0.0082844155 0.0013296070 0.0024599258 0.0291240597
|
||||
0.0103962630 0.0008310310 -0.0122093549 0.0022739046 -0.0038422155
|
||||
-0.0072639429 0.0054477717 -0.0353246969 0.0025292663 -0.0047861347
|
||||
0.0245298771 -0.0157544239 0.0025298258 0.0046773344 0.0011508485
|
||||
0.0004108315 0.0000322814 0.0193382519 -0.0036022943 0.0060852040
|
||||
-0.0915616702 -0.0319381257 -0.0729242032 0.0002553578 -0.0082844155
|
||||
-0.0157544239 0.0782466372 0.0307782911 0.0666481447 0.0079788605
|
||||
0.0023294971 0.0153002788 0.0050808146 0.0071147530 0.0067302035
|
||||
-0.0237947507 -0.1157638078 -0.0712235147 -0.0000410028 0.0013296070
|
||||
0.0025298258 0.0307782911 0.1083136649 0.0863647861 -0.0142956394
|
||||
-0.0041738576 -0.0274097893 0.0073531019 0.0102943936 0.0097386921
|
||||
-0.0652344130 -0.0820183976 -0.2303725261 -0.0000758144 0.0024599258
|
||||
0.0046773344 0.0666481447 0.0863647861 0.2248288190 0.0044516866
|
||||
0.0012997725 0.0085346989 -0.0057896040 -0.0081060867 -0.0076683262
|
||||
-0.1145268170 0.0978428401 0.0106630515 -0.0001094463 0.0291240597
|
||||
0.0011508485 0.0079788605 -0.0142956394 0.0044516866 0.0980860206
|
||||
-0.0979896682 -0.0106334519 0.0085713823 -0.0146815922 -0.0056321347
|
||||
0.0921111093 -0.3376227603 -0.0063820898 -0.0000390688 0.0103962630
|
||||
0.0004108315 0.0023294971 -0.0041738576 0.0012997725 -0.0979896682
|
||||
0.3375462592 0.0070291531 0.0035881306 -0.0061459042 -0.0023576673
|
||||
0.0104483585 -0.0063333282 -0.0764850111 -0.0000031149 0.0008310310
|
||||
0.0000322814 0.0153002788 -0.0274097893 0.0085346989 -0.0106334519
|
||||
0.0070291531 0.0579893452 -0.0151120706 0.0258829334 0.0099286857
|
||||
-0.0743203517 -0.0283501031 0.0588795384 -0.0002422033 -0.0122093549
|
||||
0.0193382519 0.0050808146 0.0073531019 -0.0057896040 0.0085713823
|
||||
0.0035881306 -0.0151120706 0.0609103581 0.0296182255 -0.0573161158
|
||||
-0.0220965049 -0.0928033426 0.0686935866 0.0000451186 0.0022739046
|
||||
-0.0036022943 0.0071147530 0.0102943936 -0.0081060867 -0.0146815922
|
||||
-0.0061459042 0.0258829334 0.0296182255 0.0863809486 -0.0828681390
|
||||
0.0562942607 0.0793293298 -0.1674843456 -0.0000762137 -0.0038422155
|
||||
0.0060852040 0.0067302035 0.0097386921 -0.0076683262 -0.0056321347
|
||||
-0.0023576673 0.0099286857 -0.0573161158 -0.0828681390 0.1591387821
|
||||
$hessian (projected)
|
||||
1 1 0.2740501992 -0.0133461899 0.0708044991 -0.0766729033 -0.0103788459
|
||||
1 2 -0.0062251565 -0.0707948429 -0.0350087475 -0.0789308138 -0.0838488282
|
||||
1 3 0.0668777128 -0.0010741839 -0.0427336249 -0.0081439296 0.0154256551
|
||||
2 1 -0.0133461899 0.4564354784 0.1163623197 -0.0164790612 -0.0251548887
|
||||
2 2 -0.0036585214 -0.0430972435 -0.0991116031 -0.1132357016 0.0849110024
|
||||
2 3 -0.2921136789 -0.0142267582 -0.0119885078 -0.0400553078 0.0147586616
|
||||
3 1 0.0708044991 0.1163623197 0.4686820876 -0.0204529164 -0.0035812669
|
||||
3 2 -0.0313079077 -0.0881408000 -0.1033315663 -0.2584619228 0.0073791742
|
||||
3 3 -0.0383310303 -0.0716068589 0.0304100430 0.0288815439 -0.1073053982
|
||||
4 1 -0.0766729033 -0.0164790612 -0.0204529164 0.1480131717 0.0004151072
|
||||
4 2 -0.0004945008 -0.0222094046 0.0003039983 0.0043097379 -0.0285962064
|
||||
4 3 0.0262431229 0.0015168504 -0.0205346574 -0.0104831672 0.0151208289
|
||||
5 1 -0.0103788459 -0.0251548887 -0.0035812669 0.0004151072 0.0242238319
|
||||
5 2 -0.0018658332 -0.0071693372 0.0042744048 0.0007876679 0.0274750619
|
||||
5 3 -0.0043279031 0.0006312423 -0.0103419859 0.0009845552 0.0040281900
|
||||
6 1 -0.0062251565 -0.0036585214 -0.0313079077 -0.0004945008 -0.0018658332
|
||||
6 2 0.0211235672 -0.0136739870 0.0000469278 0.0055072128 0.0021151029
|
||||
6 3 0.0004594730 0.0062735241 0.0182785414 0.0050179538 -0.0015963964
|
||||
7 1 -0.0707948429 -0.0430972435 -0.0881408000 -0.0222094046 -0.0071693372
|
||||
7 2 -0.0136739870 0.0799941872 0.0376659171 0.0728235857 0.0092093236
|
||||
7 3 0.0147340946 0.0118165601 0.0038007366 -0.0021334309 0.0171746412
|
||||
8 1 -0.0350087475 -0.0991116031 -0.1033315663 0.0003039983 0.0042744048
|
||||
8 2 0.0000469278 0.0376659171 0.1237305431 0.1121625249 -0.0016569260
|
||||
8 3 -0.0322515467 -0.0288448100 -0.0013042419 0.0033582019 0.0199669236
|
||||
9 1 -0.0789308138 -0.1132357016 -0.2584619228 0.0043097379 0.0007876679
|
||||
9 2 0.0055072128 0.0728235857 0.1121625249 0.2648978271 0.0009674624
|
||||
9 3 -0.0015438758 0.0089576932 0.0008300277 0.0018293847 -0.0209008104
|
||||
10 1 -0.0838488282 0.0849110024 0.0073791742 -0.0285962064 0.0274750619
|
||||
10 2 0.0021151029 0.0092093236 -0.0016569260 0.0009674624 0.0939151869
|
||||
10 3 -0.1051536351 -0.0091745376 0.0093205241 -0.0055755031 -0.0012872020
|
||||
11 1 0.0668777128 -0.2921136789 -0.0383310303 0.0262431229 -0.0043279031
|
||||
11 2 0.0004594730 0.0147340946 -0.0322515467 -0.0015438758 -0.1051536351
|
||||
11 3 0.3669706688 0.0115479617 -0.0027012952 -0.0382775400 0.0278674715
|
||||
12 1 -0.0010741839 -0.0142267582 -0.0716068589 0.0015168504 0.0006312423
|
||||
12 2 0.0062735241 0.0118165601 -0.0288448100 0.0089576932 -0.0091745376
|
||||
12 3 0.0115479617 0.0576984749 -0.0030846891 0.0308923642 -0.0013228333
|
||||
13 1 -0.0427336249 -0.0119885078 0.0304100430 -0.0205346574 -0.0103419859
|
||||
13 2 0.0182785414 0.0038007366 -0.0013042419 0.0008300277 0.0093205241
|
||||
13 3 -0.0027012952 -0.0030846891 0.0501470216 0.0263360308 -0.0464339231
|
||||
14 1 -0.0081439296 -0.0400553078 0.0288815439 -0.0104831672 0.0009845552
|
||||
14 2 0.0050179538 -0.0021334309 0.0033582019 0.0018293847 -0.0055755031
|
||||
14 3 -0.0382775400 0.0308923642 0.0263360308 0.0739900907 -0.0666212466
|
||||
15 1 0.0154256551 0.0147586616 -0.1073053982 0.0151208289 0.0040281900
|
||||
15 2 -0.0015963964 0.0171746412 0.0199669236 -0.0209008104 -0.0012872020
|
||||
15 3 0.0278674715 -0.0013228333 -0.0464339231 -0.0666212466 0.1311254383
|
||||
$end
|
||||
@ -0,0 +1,52 @@
|
||||
$ufftopology
|
||||
nxtnei12
|
||||
1 4
|
||||
2 3 4 5
|
||||
2 1
|
||||
1
|
||||
3 1
|
||||
1
|
||||
4 1
|
||||
1
|
||||
5 1
|
||||
1
|
||||
nxtnei13
|
||||
1 0
|
||||
2 3
|
||||
3 4 5
|
||||
3 3
|
||||
2 4 5
|
||||
4 3
|
||||
2 3 5
|
||||
5 3
|
||||
2 3 4
|
||||
nxtnei14
|
||||
1 0
|
||||
2 0
|
||||
3 0
|
||||
4 0
|
||||
5 0
|
||||
connectivity (= bond)
|
||||
4
|
||||
1 2 3.653651 1.000000
|
||||
1 3 2.096461 1.000000
|
||||
1 4 2.610694 1.000000
|
||||
1 5 3.359899 1.000000
|
||||
angle
|
||||
6
|
||||
2 1 3 9 109.47 1.00 2.00
|
||||
2 1 4 9 109.47 1.00 3.00
|
||||
2 1 5 9 109.47 1.00 4.00
|
||||
3 1 4 9 109.47 2.00 3.00
|
||||
3 1 5 9 109.47 2.00 4.00
|
||||
4 1 5 9 109.47 3.00 4.00
|
||||
torsion
|
||||
0
|
||||
inversion
|
||||
0
|
||||
nonbond
|
||||
0
|
||||
qpartial
|
||||
5
|
||||
0.67635 -0.10496 0.17175 -0.47658 -0.26655
|
||||
$end
|
||||
@ -0,0 +1,47 @@
|
||||
$vibrational normal modes
|
||||
1 1 0.0150888924 -0.2036722080 0.3535919116 0.2298445654 -0.1352725151
|
||||
1 2 0.0486139270 -0.0594355936 -0.1741573729 0.1562080950 0.5059132665
|
||||
1 3 -0.3441260930 0.2020003837 0.0778924275 -0.0433108657 0.0251230764
|
||||
2 1 0.2250888119 0.3276784881 0.0446670961 0.0684808745 -0.3934455955
|
||||
2 2 0.1122802200 0.2681947203 0.2379768509 -0.3947456358 0.1298714439
|
||||
2 3 -0.1842671696 -0.6228080370 0.0256908307 0.0745735446 0.0392856121
|
||||
3 1 0.1815542924 0.0303302072 0.1367554030 -0.2218451030 0.0063565857
|
||||
3 2 -0.3210226570 -0.2574727027 0.0116988977 -0.1949242437 0.3004015468
|
||||
3 3 0.5897877738 -0.0757283043 -0.0184094810 -0.0562001901 0.0725070314
|
||||
4 1 0.0140253562 -0.1995593720 0.3591870832 0.2309429973 -0.1333020735
|
||||
4 2 0.0527017705 -0.2419070667 0.2157585501 -0.0776194243 -0.0556350346
|
||||
4 3 0.0117259690 0.0026395160 0.0033857105 -0.0005407291 -0.0000439093
|
||||
5 1 -0.0624915525 -0.0632676031 -0.1077867456 -0.2407974409 -0.6018135737
|
||||
5 2 0.0335854111 -0.1242857194 -0.1074256859 0.0199865881 -0.0141800761
|
||||
5 3 0.0041595395 0.0014078925 0.0009241306 -0.0012509978 -0.0000669737
|
||||
6 1 -0.1081519953 0.1042216587 0.5014171377 -0.3447405598 0.0270903364
|
||||
6 2 -0.0318422242 0.1634360790 -0.0043475366 0.0180942222 -0.0178494408
|
||||
6 3 -0.0053299622 0.0006974459 0.0030983907 -0.0001237191 -0.0001063986
|
||||
7 1 -0.1953369942 -0.2671618169 0.4844683626 0.0982367870 -0.1777108815
|
||||
7 2 0.1599751944 -0.1722498076 0.0915485302 0.1515494248 0.7069430656
|
||||
7 3 -0.1694264743 0.0411135797 -0.8835472583 0.3244651012 -0.2919062470
|
||||
8 1 0.5548982052 0.3981458723 0.0868279737 -0.0656747473 -0.3596325412
|
||||
8 2 0.3420723186 0.3451847912 0.2590607489 -0.2117872626 -0.0448340113
|
||||
8 3 -0.2752585976 -0.6084472315 -0.1740418030 -0.8790067337 -0.4547325380
|
||||
9 1 0.0785826485 0.0149003617 0.0676404787 -0.1029338983 0.0031988672
|
||||
9 2 -0.4842518194 -0.2621948683 -0.0896104447 -0.3080345320 0.3433811579
|
||||
9 3 0.5932484029 -0.0394270656 0.4260787998 0.3322983612 -0.8370046957
|
||||
10 1 0.2099175205 0.0458884545 0.4447063570 0.4275827368 -0.0019651092
|
||||
10 2 0.0971828855 -0.1026744849 -0.8386509042 0.0760182537 -0.0914535380
|
||||
10 3 0.0565435872 -0.1353059935 -0.0106159007 0.0108040535 -0.0001355649
|
||||
11 1 0.2803454540 0.4161823043 0.0786600909 0.1452234956 -0.3461418258
|
||||
11 2 0.1224578180 0.2716721269 0.0016302507 -0.4862395295 -0.0264079412
|
||||
11 3 0.0095154409 0.4145992685 -0.0119357248 0.0098949037 -0.0001336303
|
||||
12 1 0.6374366269 0.0220296566 0.0775779301 -0.4495290554 0.0009926686
|
||||
12 2 -0.0871704223 -0.1781825639 0.1883800157 0.4433225893 -0.0455800825
|
||||
12 3 -0.0790825257 0.0434389549 -0.0006737125 0.0282688314 -0.0005068843
|
||||
13 1 0.0880637653 -0.4355742343 0.0256512089 0.1744837713 -0.2456864720
|
||||
13 2 -0.1918829007 0.6252987108 0.0195054725 0.0769827447 -0.0170921123
|
||||
13 3 0.0646737591 -0.0030469033 -0.0032113535 0.0008775451 -0.0000406180
|
||||
14 1 -0.1065984097 0.4470954698 0.0690773602 0.4495615886 -0.3241462467
|
||||
14 2 -0.1890867465 0.0338743939 0.1532678719 0.3552728700 0.0033878734
|
||||
14 3 0.0557794892 0.0029535239 0.0005575217 -0.0027564091 -0.0001584650
|
||||
15 1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
||||
15 2 -0.6287587705 -0.1782078301 -0.0925649215 -0.2035527934 -0.0468791454
|
||||
15 3 -0.1622895836 0.0019271283 -0.0124995193 -0.0052772449 -0.0002562550
|
||||
$end
|
||||
@ -0,0 +1,19 @@
|
||||
$vibrational spectrum
|
||||
# mode symmetry wave number IR intensity selection rules
|
||||
# cm**(-1) km/mol IR RAMAN
|
||||
1 -0.00 0.00000 - -
|
||||
2 -0.00 0.00000 - -
|
||||
3 -0.00 0.00000 - -
|
||||
4 -0.00 0.00000 - -
|
||||
5 0.00 0.00000 - -
|
||||
6 0.00 0.00000 - -
|
||||
7 a 215.04 0.08307 YES YES
|
||||
8 a 302.36 0.85607 YES YES
|
||||
9 a 414.75 1.54983 YES YES
|
||||
10 a 636.13 83.30441 YES YES
|
||||
11 a 741.20 212.98686 YES YES
|
||||
12 a 1137.25 188.14249 YES YES
|
||||
13 a 1240.20 94.07850 YES YES
|
||||
14 a 1344.47 25.38712 YES YES
|
||||
15 a 3161.67 4.95961 YES YES
|
||||
$end
|
||||
@ -0,0 +1,15 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J/mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J/mol*K]; Gewichtung; Entropie S [J/mol*K]
|
||||
215.04;6446737016832.0;309.39660901251574;8.36984751766126;1.301767067567561e-48;1.3017501218131734e-48;8.762097766996519;0.9553240589030038;8.387371666695843
|
||||
302.36;9064524760088.0;435.03142997128094;5.873435342758376;9.258234892503252e-49;9.25814917838349e-49;7.345361614793783;0.9881767389137631;5.890838311372342
|
||||
414.75;12433892195550.0;596.7366238278502;3.8073253578918687;6.749415074375607e-49;6.749369520079225e-49;6.031455939723198;0.9966318673228824;3.8148165247827115
|
||||
636.13;19070697630754.0;915.2551380725987;1.6380896255545927;4.400546904087661e-49;4.400527539359821e-49;4.253316815269254;0.999389688779558;1.6396857280524804
|
||||
741.2;22220616986960.0;1066.4284161089872;1.0913878325431805;3.776740288852244e-49;3.7767260251389046e-49;3.617817667669659;0.9996687815753379;1.0922246326531906
|
||||
1137.25;34093897286050.0;1636.2597358606931;0.22396492823805209;2.4614815582301896e-49;2.4614754993536417e-49;1.838132604467365;0.999940220778435;0.22406142192521242
|
||||
1240.2;37180260641160.0;1784.3827869109093;0.1464932120611184;2.2571519933053403e-49;2.2571468985817192e-49;1.4778717752806432;0.9999577317045252;0.1465494871636174
|
||||
1344.47;40306196600726.0;1934.4050358959123;0.09486411058034233;2.0820991930629045e-49;2.082094857934881e-49;1.1422728737140386;0.9999693957145104;0.09489616577715361
|
||||
3161.67;94784482068486.0;4548.967526118864;3.196788691282342e-05;8.853928152202106e-50;8.853920313004672e-50;-2.4125501658456026;0.9999989992319961;2.9553451906575457e-05
|
||||
************************************************************************************************************
|
||||
S(harmonic): 8.092005497501273e-06 au/K 5.0777820017150335 cal/mol*K 21.245439895175704 J/mol*K
|
||||
S(Grimme): 8.109157983580951e-06 au/K 5.088545289644948 cal/mol*K 21.29047349187446 J/mol*K
|
||||
S(G)-S(h): 1.7152486079678096e-08 au/K 0.010763287929914482 cal/mol*K 0.045033596698762196 J/mol*K
|
||||
************************************************************************************************************
|
||||
@ -0,0 +1,52 @@
|
||||
$vibrational spectrum
|
||||
# mode symmetry wave number IR intensity selection rules
|
||||
# cm**(-1) km/mol IR RAMAN
|
||||
1 -0.00 0.00000 - -
|
||||
2 0.00 0.00000 - -
|
||||
3 0.00 0.00000 - -
|
||||
4 0.00 0.00000 - -
|
||||
5 0.00 0.00000 - -
|
||||
6 0.00 0.00000 - -
|
||||
7 a 211.77 12.80213 YES YES
|
||||
8 a 244.28 0.00776 YES YES
|
||||
9 a 369.26 64.79741 YES YES
|
||||
10 a 404.40 4.12646 YES YES
|
||||
11 a 430.58 6.07961 YES YES
|
||||
12 a 552.16 0.06736 YES YES
|
||||
13 a 581.66 0.56508 YES YES
|
||||
14 a 617.02 5.84284 YES YES
|
||||
15 a 618.30 1.14573 YES YES
|
||||
16 a 722.03 36.11118 YES YES
|
||||
17 a 749.17 82.67066 YES YES
|
||||
18 a 775.19 18.41677 YES YES
|
||||
19 a 775.57 2.31524 YES YES
|
||||
20 a 850.88 0.07650 YES YES
|
||||
21 a 853.24 2.48368 YES YES
|
||||
22 a 888.77 0.35518 YES YES
|
||||
23 a 911.88 6.71094 YES YES
|
||||
24 a 917.85 1.35934 YES YES
|
||||
25 a 945.27 0.00745 YES YES
|
||||
26 a 1034.17 6.41052 YES YES
|
||||
27 a 1089.31 9.16645 YES YES
|
||||
28 a 1109.64 23.19871 YES YES
|
||||
29 a 1143.21 0.17895 YES YES
|
||||
30 a 1175.85 1.31981 YES YES
|
||||
31 a 1224.71 3.11181 YES YES
|
||||
32 a 1270.42 9.67256 YES YES
|
||||
33 a 1296.94 18.01554 YES YES
|
||||
34 a 1362.86 23.15426 YES YES
|
||||
35 a 1386.40 6.85094 YES YES
|
||||
36 a 1443.95 17.78579 YES YES
|
||||
37 a 1482.47 20.75938 YES YES
|
||||
38 a 1526.33 2.30008 YES YES
|
||||
39 a 1549.64 5.43293 YES YES
|
||||
40 a 1616.04 1.35800 YES YES
|
||||
41 a 1656.92 2.78150 YES YES
|
||||
42 a 3161.30 1.75842 YES YES
|
||||
43 a 3167.50 2.84369 YES YES
|
||||
44 a 3177.97 28.95085 YES YES
|
||||
45 a 3189.41 16.90672 YES YES
|
||||
46 a 3237.01 1.22352 YES YES
|
||||
47 a 3255.37 2.50810 YES YES
|
||||
48 a 3661.21 68.55510 YES YES
|
||||
$end
|
||||
@ -0,0 +1,57 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J/mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J/mol*K]; Gewichtung; Entropie S [J/mol*K]
|
||||
211.77;6348704883066.0;304.69177776497605;8.486564738841556;1.3218680181788181e-48;1.3218505450592147e-48;8.82579893620848;0.9526338316283813;8.502632962951449
|
||||
244.28;7323330164024.001;351.4667208406685;7.411820106172163;1.1459472335423624e-48;1.1459341017422253e-48;8.23209780991095;0.9726838150702879;7.434226963621212
|
||||
369.26;11070136304108.0;531.2862343934224;4.530624752676615;7.58089124762304e-49;7.5808337781466e-49;6.514415466800905;0.994650153851291;4.541237727788417
|
||||
404.4;12123607001520.0;581.8451854755457;3.9605852954340977;6.92215603881623e-49;6.922108122903685e-49;6.136513786333156;0.9962749284954944;3.9686907846513875
|
||||
430.58;12908463656564.0;619.5126111821476;3.584618879854377;6.501277119460456e-49;6.5012348531310564e-49;5.875739679048431;0.9970991655853022;3.5912650419169094
|
||||
552.16;16553340360928.0;794.4402512665117;2.2581146869701896;5.069762210405106e-49;5.069736508046541e-49;4.84182911497713;0.9989253346161528;2.260891315427715
|
||||
581.66;17437728112028.0;836.8844475363647;2.0178833480900416;4.8126395180986894e-49;4.8126163567110254e-49;4.625455041695558;0.9991271412680416;2.0201593898120125
|
||||
617.02;18497794243516.0;887.7599316076193;1.7626586130904556;4.536838193409101e-49;4.536817610601688e-49;4.380117264748619;0.9993105488406715;1.7644632229923358
|
||||
618.3;18536167678140.0;889.6015780898366;1.7540351389175257;4.527446065174322e-49;4.527425567499251e-49;4.3715021687606255;0.9993162364312018;1.7558248675150627
|
||||
211.77;6348704883066.0;304.69177776497605;8.486564738841556;1.3218680181788181e-48;1.3218505450592147e-48;8.82579893620848;0.9526338316283813;8.502632962951449
|
||||
244.28;7323330164024.001;351.4667208406685;7.411820106172163;1.1459472335423624e-48;1.1459341017422253e-48;8.23209780991095;0.9726838150702879;7.434226963621212
|
||||
369.26;11070136304108.0;531.2862343934224;4.530624752676615;7.58089124762304e-49;7.5808337781466e-49;6.514415466800905;0.994650153851291;4.541237727788417
|
||||
404.4;12123607001520.0;581.8451854755457;3.9605852954340977;6.92215603881623e-49;6.922108122903685e-49;6.136513786333156;0.9962749284954944;3.9686907846513875
|
||||
430.58;12908463656564.0;619.5126111821476;3.584618879854377;6.501277119460456e-49;6.5012348531310564e-49;5.875739679048431;0.9970991655853022;3.5912650419169094
|
||||
552.16;16553340360928.0;794.4402512665117;2.2581146869701896;5.069762210405106e-49;5.069736508046541e-49;4.84182911497713;0.9989253346161528;2.260891315427715
|
||||
581.66;17437728112028.0;836.8844475363647;2.0178833480900416;4.8126395180986894e-49;4.8126163567110254e-49;4.625455041695558;0.9991271412680416;2.0201593898120125
|
||||
617.02;18497794243516.0;887.7599316076193;1.7626586130904556;4.536838193409101e-49;4.536817610601688e-49;4.380117264748619;0.9993105488406715;1.7644632229923358
|
||||
618.3;18536167678140.0;889.6015780898366;1.7540351389175257;4.527446065174322e-49;4.527425567499251e-49;4.3715021687606255;0.9993162364312018;1.7558248675150627
|
||||
722.03;21645914844974.0;1038.8468824651538;1.1758116411947581;3.877013284901297e-49;3.876998253727562e-49;3.726751840542396;0.9996321936154516;1.1767498932866793
|
||||
749.17;22459551575986.0;1077.895543033419;1.0580368763822905;3.736561664371616e-49;3.736547702530714e-49;3.5733547286318057;0.9996826484367268;1.0588351164348309
|
||||
775.19;23239611551702.0;1115.3327629297435;0.9558587486422498;3.6111403682933e-49;3.611127328005631e-49;3.431418986045881;0.9997231483593018;0.9565441115556224
|
||||
775.57;23251003665106.004;1115.879501729152;0.9544394600486698;3.609371045936902e-49;3.609358018424575e-49;3.4293816208463896;0.9997236903982284;0.9551233103315275
|
||||
850.88;25508740666304.0;1224.234499053987;0.7098580596782144;3.2899115058495713e-49;3.2899006823674636e-49;3.0441228504679407;0.9998092590717756;0.710303299511131
|
||||
853.24;25579491686392.0;1227.6300347555753;0.7032670633592097;3.2808118490662456e-49;3.2808010853751703e-49;3.032608429136628;0.9998113602383886;0.7037064697591616
|
||||
888.77;26644654289666.0;1278.7501125002493;0.6108959094303058;3.149656156370358e-49;3.1496462360677e-49;2.863004918837932;0.9998397592918195;0.6112567889728732
|
||||
911.88;27337474660104.0;1312.000464222158;0.5572235459382461;3.0698336426912347e-49;3.069824218841571e-49;2.7562901388451535;0.9998553939605367;0.5575415442487623
|
||||
917.85;27516450757530.0;1320.5900185181247;0.5441163664517762;3.049866429261081e-49;3.049857127604213e-49;2.729162064232941;0.999859119150118;0.5444241975467105
|
||||
945.27;28338481677365.996;1360.0415392543746;0.4876448426759695;2.9613971691657237e-49;2.961388399318501e-49;2.6067883582162223;0.9998747660414603;0.48791023140713435
|
||||
1034.17;31003636628986.004;1487.949642589627;0.34089903333756;2.7068276029059855e-49;2.706820276010146e-49;2.2331238232043926;0.9999125833231615;0.34106444534052166
|
||||
1089.31;32656692242398.0;1567.2843199563963;0.27246476222628346;2.5698101569776127e-49;2.5698035530703405e-49;2.0171771500464866;0.999928982857381;0.2725886667147585
|
||||
1109.64;33266170309512.004;1596.5348457247394;0.2507650746540411;2.522728003764539e-49;2.522721639624013e-49;1.9403057608815855;0.999934045726513;0.2508765070825279
|
||||
1143.21;34272573591018.0;1644.8349022935179;0.21855639439311814;2.448648893989104e-49;2.44864289812238e-49;1.8164028329443371;0.999941457600939;0.21864993615696202
|
||||
1175.85;35251096173930.0;1691.7968875900604;0.1911156606903455;2.3806777242822496e-49;2.3806720566693153e-49;1.6993728254501816;0.9999476918225649;0.19119455487373746
|
||||
1224.71;36715882123718.0;1762.0959869034511;0.15620194052609326;2.2857002082919903e-49;2.28569498387849e-49;1.5301218021639116;0.9999555524691112;0.1562630078715822
|
||||
1270.42;38086233449236.01;1827.8629093270104;0.1292172293584773;2.2034601959173207e-49;2.203455340691184e-49;1.3777877141174604;0.9999616121278784;0.12926515932258104
|
||||
1296.94;38881283047852.0;1866.0195223804508;0.11570736244927789;2.1584035515114682e-49;2.1583988928156326e-49;1.2918996752915906;0.9999646568616446;0.11574893277692323
|
||||
1362.86;40857514930987.99;1960.8643162146443;0.08782645873231455;2.0540040078197936e-49;2.053999788895995e-49;1.085795076250074;0.9999710143909082;0.08785538546054782
|
||||
1386.4;41563226377120.0;1994.7333460516732;0.07955976152814688;2.019128607975536e-49;2.0191245311034324e-49;1.014602975108309;0.999972933378729;0.07958506998868092
|
||||
1443.95;43288531972910.0;2077.5354984357423;0.062426172320105236;1.9386543177376525e-49;1.938650559364375e-49;0.8455216574098615;0.9999769971636577;0.06244418573738912
|
||||
1482.47;44443332521126.0;2132.9575472599713;0.053038091805163626;1.888280978432807e-49;1.8882774128344864e-49;0.7360742920085273;0.999979296329162;0.05305223316182304
|
||||
1526.33;45758222241913.99;2196.0627150021996;0.044028700261087954;1.8340201018765823e-49;1.834016738253017e-49;0.6148647807456866;0.9999815753928418;0.04403921769162259
|
||||
1549.64;46457038461512.01;2229.6008239869557;0.039870959565181746;1.8064323985553306e-49;1.806429135363215e-49;0.5518562811689464;0.9999826591973108;0.039879837801623456
|
||||
1616.04;48447660382632.0;2325.1362352519805;0.03002930579583182;1.732209538190443e-49;1.732206537645756e-49;0.37743662080418716;0.9999853382703313;0.030034399387969396
|
||||
1656.92;49673211950936.01;2383.953819777798;0.025204017285814107;1.6894719733585708e-49;1.6894691190478443e-49;0.2735825633042113;0.9999867325311296;0.025207312640441487
|
||||
3161.3;94773389747540.0;4548.435175182599;3.202149976220756e-05;8.854964420008488e-50;8.854956578975943e-50;-2.412063633570485;0.9999989987633929;2.9606421292602174e-05
|
||||
3167.5;94959261071500.0;4557.355650330838;3.113482585687721e-05;8.837631892966956e-50;8.83762408260011e-50;-2.420208829008607;0.9999990065795993;2.8730510102168826e-05
|
||||
3177.97;95273143775025.98;4572.41974304085;2.9692647122446974e-05;8.80851582015338e-50;8.808508061165121e-50;-2.4339275724417764;0.9999990196065488;2.7306411359253585e-05
|
||||
3189.41;95616106346977.98;4588.879458475668;2.8192810585728344e-05;8.776920816380722e-50;8.776913112953582e-50;-2.4488657211170133;0.9999990335972124;2.58261926808401e-05
|
||||
3237.01;97043118447058.0;4657.365687033127;2.2720772966788933e-05;8.6478568249628e-50;8.6478493464265e-50;-2.5104509908321524;0.9999990891991228;2.0434231308164342e-05
|
||||
3255.37;97593537399946.0;4683.781803762431;2.0905159683498467e-05;8.599083674351251e-50;8.599076279933606e-50;-2.533963607606461;0.9999991095732762;1.8648832155639777e-05
|
||||
3661.21;109760314515418.0;5267.698841530471;3.2948489139704326e-06;7.645887294357011e-50;7.64588144840223e-50;-3.022383887192919;0.9999994434538295;1.6127509020892957e-06
|
||||
************************************************************************************************************
|
||||
S(harmonic): 3.099923987281151e-05 au/K 19.452209015628455 cal/mol*K 81.38804252138945 J/mol*K
|
||||
S(Grimme): 3.10567675320419e-05 au/K 19.488307966961482 cal/mol*K 81.53908053376685 J/mol*K
|
||||
S(G)-S(h): 5.7527659230392476e-08 au/K 0.03609895133302666 cal/mol*K 0.15103801237738354 J/mol*K
|
||||
************************************************************************************************************
|
||||
@ -0,0 +1,24 @@
|
||||
CONVERGENCY CRITERIA FULFILLED IN CYCLE 3
|
||||
|
||||
energy change : actual value = -0.4010E-06 threshold = 0.1000E-05
|
||||
geom. gradient : actual value = 0.3771E-04 threshold = 0.1000E-02
|
||||
|
||||
Job ended at Mo 4. Mai 14:17:26 CEST 2015
|
||||
on machine akhaberhauer
|
||||
by user sascha
|
||||
in directory /home/sascha/ownCloud/python/Gibbs/test2
|
||||
|
||||
job.start file had been created with details about the job type:
|
||||
|
||||
Mo 4. Mai 14:16:34 CEST 2015
|
||||
jobex WAS CALLED AS: jobex
|
||||
AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED
|
||||
CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3)
|
||||
PROCEDURE WILL START WITH A dscf like STEP
|
||||
LOAD MODULES WILL BE TAKEN FROM DIRECTORY /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp
|
||||
DSCF = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/dscf
|
||||
GRAD = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/grad
|
||||
STATPT = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/statpt
|
||||
|
||||
@ -0,0 +1,190 @@
|
||||
$basis
|
||||
*
|
||||
c def2-TZVP
|
||||
# c (11s6p2d1f) / [5s3p2d1f] {62111/411/11/1}
|
||||
*
|
||||
6 s
|
||||
13575.349682 0.22245814352E-03
|
||||
2035.2333680 0.17232738252E-02
|
||||
463.22562359 0.89255715314E-02
|
||||
131.20019598 0.35727984502E-01
|
||||
42.853015891 0.11076259931
|
||||
15.584185766 0.24295627626
|
||||
2 s
|
||||
6.2067138508 0.41440263448
|
||||
2.5764896527 0.23744968655
|
||||
1 s
|
||||
0.57696339419 1.0000000000
|
||||
1 s
|
||||
0.22972831358 1.0000000000
|
||||
1 s
|
||||
0.95164440028E-01 1.0000000000
|
||||
4 p
|
||||
34.697232244 0.53333657805E-02
|
||||
7.9582622826 0.35864109092E-01
|
||||
2.3780826883 0.14215873329
|
||||
0.81433208183 0.34270471845
|
||||
1 p
|
||||
0.28887547253 0.46445822433
|
||||
1 p
|
||||
0.10056823671 0.24955789874
|
||||
1 d
|
||||
1.0970000000 1.0000000000
|
||||
1 d
|
||||
0.31800000000 1.0000000000
|
||||
1 f
|
||||
0.76100000000 1.0000000000
|
||||
*
|
||||
br def2-TZVP
|
||||
# br (17s13p8d1f) / [6s5p4d1f] {842111/64111/5111/1}
|
||||
*
|
||||
8 s
|
||||
565073.25256 0.23660314690E-03
|
||||
84701.723179 0.18348332508E-02
|
||||
19276.271900 0.95465849860E-02
|
||||
5456.4284576 0.38877142153E-01
|
||||
1776.9503500 0.12718314231
|
||||
639.19398276 0.30437662191
|
||||
248.78823961 0.44490940497
|
||||
98.678305494 0.24381643058
|
||||
4 s
|
||||
606.07824568 -0.26527158709E-01
|
||||
188.45598484 -0.12484584809
|
||||
31.497144506 0.56468683559
|
||||
13.736008320 0.55555268564
|
||||
2 s
|
||||
21.203212766 -0.24940920493
|
||||
3.7616420178 0.71213119743
|
||||
1 s
|
||||
1.7735933962 1.0000000000
|
||||
1 s
|
||||
0.45197413664 1.0000000000
|
||||
1 s
|
||||
0.16613377099 1.0000000000
|
||||
6 p
|
||||
3019.6955723 0.24971049798E-02
|
||||
715.35481126 0.20419267596E-01
|
||||
229.98328751 0.96897148309E-01
|
||||
86.167844615 0.28053901252
|
||||
34.667870802 0.44606390473
|
||||
14.113870307 0.24410073923
|
||||
4 p
|
||||
57.085653082 -0.21855950710E-01
|
||||
8.8193845840 0.32707075320
|
||||
3.9340302872 0.57855229520
|
||||
1.7998830384 0.33570987698
|
||||
1 p
|
||||
0.66899410512 1.0000000000
|
||||
1 p
|
||||
0.27136238231 1.0000000000
|
||||
1 p
|
||||
0.10083790243 1.0000000000
|
||||
5 d
|
||||
168.85370257 0.89663981988E-02
|
||||
49.977949919 0.62062059316E-01
|
||||
18.274913338 0.21474732384
|
||||
7.2455694631 0.40335336746
|
||||
2.8562315025 0.42208813080
|
||||
1 d
|
||||
1.0459621144 0.17874813267
|
||||
1 d
|
||||
0.56865655000 1.0000000000
|
||||
1 d
|
||||
0.22031490000 1.0000000000
|
||||
1 f
|
||||
0.57083312000 1.0000000000
|
||||
*
|
||||
h def2-TZVP
|
||||
# h (5s1p) / [3s1p] {311/1}
|
||||
*
|
||||
3 s
|
||||
34.061341000 0.60251978000E-02
|
||||
5.1235746000 0.45021094000E-01
|
||||
1.1646626000 0.20189726000
|
||||
1 s
|
||||
0.32723041000 1.0000000000
|
||||
1 s
|
||||
0.10307241000 1.0000000000
|
||||
1 p
|
||||
0.80000000000 1.0000000000
|
||||
*
|
||||
f def2-TZVP
|
||||
# f (11s6p2d1f) / [5s3p2d1f] {62111/411/11/1}
|
||||
*
|
||||
6 s
|
||||
35479.100441 0.21545014888E-03
|
||||
5318.4728983 0.16700686527E-02
|
||||
1210.4810975 0.86733211476E-02
|
||||
342.85518140 0.35049933175E-01
|
||||
112.01943181 0.11165320133
|
||||
40.714740248 0.25988506647
|
||||
2 s
|
||||
16.039678111 0.39422966880
|
||||
6.5038186740 0.24998238551
|
||||
1 s
|
||||
1.5440477509 1.0000000000
|
||||
1 s
|
||||
0.61223452862 1.0000000000
|
||||
1 s
|
||||
0.24027979698 1.0000000000
|
||||
4 p
|
||||
80.233900483 0.63685999134E-02
|
||||
18.594010743 0.44303143530E-01
|
||||
5.6867902653 0.16867248708
|
||||
1.9511006294 0.36166346255
|
||||
1 p
|
||||
0.66970211298 0.44202901491
|
||||
1 p
|
||||
0.21651300410 0.24319875730
|
||||
1 d
|
||||
3.1070000000 1.0000000000
|
||||
1 d
|
||||
0.85500000000 1.0000000000
|
||||
1 f
|
||||
1.9170000000 1.0000000000
|
||||
*
|
||||
cl def2-TZVP
|
||||
# cl (14s9p3d1f) / [5s5p2d1f] {73211/51111/21/1}
|
||||
*
|
||||
7 s
|
||||
69507.990945 0.54314897497E-03
|
||||
10426.156880 0.41990463961E-02
|
||||
2373.2334061 0.21592141679E-01
|
||||
671.56420071 0.84598850094E-01
|
||||
218.41999790 0.24757249724
|
||||
77.572249714 0.47016930228
|
||||
28.888815277 0.37436370716
|
||||
3 s
|
||||
127.10527185 0.25182166603E-01
|
||||
39.339582961 0.10786112456
|
||||
7.6740679989 -0.27408821574
|
||||
2 s
|
||||
3.8745627630 1.3213875014
|
||||
1.8385832573 0.68636955368
|
||||
1 s
|
||||
0.50229057542 1.0000000000
|
||||
1 s
|
||||
0.17962723420 1.0000000000
|
||||
5 p
|
||||
666.50423284 0.23632663836E-02
|
||||
157.64241690 0.18879300374E-01
|
||||
50.262520978 0.87206341273E-01
|
||||
18.536078105 0.25285612970
|
||||
7.2940532777 0.43507154820
|
||||
1 p
|
||||
2.9433248995 0.35026513165
|
||||
1 p
|
||||
1.0404970818 1.0000000000
|
||||
1 p
|
||||
0.38456415080 1.0000000000
|
||||
1 p
|
||||
0.13069642732 1.0000000000
|
||||
2 d
|
||||
4.6100000000 0.20000000000
|
||||
1.0110000000 1.0000000000
|
||||
1 d
|
||||
0.33900000000 1.0000000000
|
||||
1 f
|
||||
0.70600000000 1.0000000000
|
||||
*
|
||||
$end
|
||||
@ -0,0 +1,104 @@
|
||||
$title
|
||||
$operating system unix
|
||||
$symmetry c1
|
||||
$uff
|
||||
1000 1 0 ! maxcycle,modus,nqeq
|
||||
111111 ! iterm
|
||||
0.10D-07 0.10D-04 ! econv,gconv
|
||||
0.00 1.10 ! qtot,dfac
|
||||
0.10D+03 0.10D-04 0.30 ! epssteep,epssearch,dqmax
|
||||
25 0.10 0.00 ! mxls,dhls,ahls
|
||||
1.00 0.00 0.00 ! alpha,beta,gamma
|
||||
F F F ! transform,lnumhess,lmd
|
||||
$uffhessian file=uffhessian0-0
|
||||
$ufftopology file=ufftopology
|
||||
$coord file=coord
|
||||
$forceinit on
|
||||
carthess
|
||||
$hessian file=uffhessian0-0
|
||||
$redundant file=coord
|
||||
$user-defined bonds file=coord
|
||||
$atoms
|
||||
c 1 \
|
||||
basis =c def2-TZVP
|
||||
br 2 \
|
||||
basis =br def2-TZVP
|
||||
h 3 \
|
||||
basis =h def2-TZVP
|
||||
f 4 \
|
||||
basis =f def2-TZVP
|
||||
cl 5 \
|
||||
basis =cl def2-TZVP
|
||||
$basis file=basis
|
||||
$rundimensions
|
||||
dim(fock,dens)=15781
|
||||
natoms=5
|
||||
nshell=55
|
||||
nbf(CAO)=175
|
||||
nbf(AO)=153
|
||||
dim(trafo[SAO<-->AO/CAO])=219
|
||||
rhfshells=1
|
||||
$scfmo file=mos
|
||||
$closed shells
|
||||
a 1-34 ( 2 )
|
||||
$scfiterlimit 30
|
||||
$thize 0.10000000E-04
|
||||
$thime 5
|
||||
$scfdump
|
||||
$scfintunit
|
||||
unit=30 size=0 file=twoint
|
||||
$scfdiis
|
||||
$scforbitalshift automatic=.1
|
||||
$drvopt
|
||||
cartesian on
|
||||
basis off
|
||||
global off
|
||||
hessian on
|
||||
dipole on
|
||||
nuclear polarizability
|
||||
$interconversion off
|
||||
qconv=1.d-7
|
||||
maxiter=25
|
||||
$optimize
|
||||
internal on
|
||||
redundant on
|
||||
cartesian off
|
||||
global off
|
||||
basis off logarithm
|
||||
$coordinateupdate
|
||||
dqmax=0.3
|
||||
interpolate on
|
||||
statistics 5
|
||||
$forceupdate
|
||||
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
|
||||
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
|
||||
$energy file=energy
|
||||
$grad file=gradient
|
||||
$forceapprox file=forceapprox
|
||||
$lock off
|
||||
$dft
|
||||
functional b3-lyp
|
||||
gridsize m3
|
||||
$scfconv 6
|
||||
$scfdamp start=0.700 step=0.050 min=0.050
|
||||
$disp3
|
||||
$last step force
|
||||
$last SCF energy change = -.22260429E-06
|
||||
$charge from dscf
|
||||
-0.000 (not to be modified here)
|
||||
$dipole from force
|
||||
x -0.15702787955513 y -0.29406344795669 z -0.35038901738260 a.u.
|
||||
| dipole | = 1.2292887279 debye
|
||||
$optinfo file=optinfo
|
||||
$hessapprox file=hessapprox
|
||||
$orbital_max_rnorm 0.71645969970584E-04
|
||||
$dipgrad file=dipgrad
|
||||
$hessian (projected) file=hessian
|
||||
$vibrational normal modes file=vib_normal_modes
|
||||
$vibrational reduced masses
|
||||
16.5378056257 16.8546056463 57.8752705644 35.5653857671 19.2504462589
|
||||
32.3729477046 27.0254754379 21.0075066689 17.7212502216 5.6498553142
|
||||
7.9909611687 11.4526737353 1.0961370669 1.1149401382 1.0888556339
|
||||
$nvibro 15
|
||||
$vibrational spectrum file=vibspectrum
|
||||
$end
|
||||
@ -0,0 +1,10 @@
|
||||
$convcrit
|
||||
energy 6.0000000
|
||||
cartesian gradient 3.0000000
|
||||
cycles 100
|
||||
previous value -3172.7458464840
|
||||
$convinfo
|
||||
energy change : actual value = -0.4010E-06 threshold = 0.1000E-05
|
||||
geom. gradient : actual value = 0.3771E-04 threshold = 0.1000E-02
|
||||
$convergence reached
|
||||
$end
|
||||
@ -0,0 +1,67 @@
|
||||
$coord
|
||||
-5.30776528481189 2.66340354423062 -0.17552205800540 c
|
||||
-1.60490744936414 2.62886655731417 -0.33403447705920 br
|
||||
-5.99431774002419 1.71689078389975 -1.86227314229465 h
|
||||
-6.11974171774212 5.07896596893636 -0.14611101721118 f
|
||||
-6.47619911524515 1.04921142691743 2.51794069457045 cl
|
||||
$user-defined bonds
|
||||
$redundant
|
||||
number_of_atoms 5
|
||||
degrees_of_freedom 9
|
||||
internal_coordinates 9
|
||||
frozen_coordinates 0
|
||||
# definitions of redundant internals
|
||||
1 k 1.0000000000000 stre 1 4 val= 2.54855
|
||||
2 k 1.0000000000000 stre 1 3 val= 2.05241
|
||||
3 k 1.0000000000000 stre 1 5 val= 3.35046
|
||||
4 k 1.0000000000000 stre 1 2 val= 3.70641
|
||||
5 k 0.1893832987600 bend 3 4 1 val= 0.47236
|
||||
0.4006261627275 bend 5 4 1
|
||||
0.5176716408283 bend 5 3 1
|
||||
-0.3921074604103 bend 2 4 1
|
||||
-0.6086634119957 bend 2 3 1
|
||||
-0.1069079349701 bend 2 5 1
|
||||
6 k -0.8239301654208 bend 3 4 1 val= 0.05455
|
||||
0.0502160841591 bend 5 4 1
|
||||
0.4032169540645 bend 5 3 1
|
||||
-0.1153214871755 bend 2 4 1
|
||||
0.1317249128237 bend 2 3 1
|
||||
0.3540946445422 bend 2 5 1
|
||||
7 k -0.2525523837893 bend 3 4 1 val= 0.72718
|
||||
0.5385498498433 bend 5 4 1
|
||||
-0.4693788151261 bend 5 3 1
|
||||
0.4453437170128 bend 2 4 1
|
||||
-0.4417986360610 bend 2 3 1
|
||||
0.1798549957012 bend 2 5 1
|
||||
8 k 0.0074302741159 bend 3 4 1 val= 0.30994
|
||||
-0.5588728937419 bend 5 4 1
|
||||
0.3602565844506 bend 5 3 1
|
||||
0.5940898775891 bend 2 4 1
|
||||
-0.4501611019667 bend 2 3 1
|
||||
0.0472575142114 bend 2 5 1
|
||||
9 k -0.2340229993065 bend 3 4 1 val= -1.46896
|
||||
0.2606514034483 bend 5 4 1
|
||||
0.2294816986304 bend 5 3 1
|
||||
0.3391382173038 bend 2 4 1
|
||||
0.2183494218357 bend 2 3 1
|
||||
-0.8135975855531 bend 2 5 1
|
||||
9 non zero eigenvalues of BmBt
|
||||
1 2.957938442 1 0
|
||||
1
|
||||
2 2.892825666 2 0
|
||||
2
|
||||
3 2.694980177 3 0
|
||||
3
|
||||
4 1.000000000 4 0
|
||||
4
|
||||
5 0.602703846 5 0
|
||||
5
|
||||
6 0.564808698 6 0
|
||||
6
|
||||
7 0.385989490 7 0
|
||||
7
|
||||
8 0.361981895 8 0
|
||||
8
|
||||
9 0.268879200 9 0
|
||||
9
|
||||
$end
|
||||
@ -0,0 +1,17 @@
|
||||
$dipgrad cartesian dipole gradients
|
||||
0.15762758680352D+01 -.50097302455133D-01 -.39463811055720D+00
|
||||
-.19081712987098D+00 0.11635994305752D+01 -.47393676855845D+00
|
||||
-.48187909014281D+00 -.36108203330829D+00 0.81390396296262D+00
|
||||
-.63669392733732D+00 -.20898921094451D-01 0.17178099309090D+00
|
||||
0.79405267910473D-02 -.46389822321362D-01 0.25440689333652D-01
|
||||
0.66343186167121D-01 0.69551500455855D-02 -.39714786543178D-01
|
||||
-.11590325686097D+00 -.38198976615080D-01 0.22130028027088D-01
|
||||
-.11027558137552D-01 0.22702234406028D-01 0.45673335035867D-01
|
||||
0.48915488500757D-01 0.86302117559811D-02 -.38199583193168D-01
|
||||
-.52997161388893D+00 0.24191670387466D+00 -.20381268451781D-02
|
||||
0.36304696906909D+00 -.90810822923718D+00 0.17419771880876D+00
|
||||
-.18383702167062D-02 0.56359848256838D-01 -.28530664292676D+00
|
||||
-.29370706995545D+00 -.13272150371000D+00 0.20276521628346D+00
|
||||
-.16914280785048D+00 -.23180361343484D+00 0.22862502538061D+00
|
||||
0.36845878569157D+00 0.28913682324974D+00 -.45068295030891D+00
|
||||
$end
|
||||
@ -0,0 +1,9 @@
|
||||
$energy SCF SCFKIN SCFPOT
|
||||
1 -3172.744306944 3167.942562645 -6340.686869589
|
||||
2 -3172.745729285 3168.010121267 -6340.755850553
|
||||
3 -3172.745831432 3168.008763954 -6340.754595387
|
||||
4 -3172.745844485 3168.001940314 -6340.747784799
|
||||
5 -3172.745846083 3168.002509214 -6340.748355298
|
||||
6 -3172.745846484 3168.003453572 -6340.749300056
|
||||
7 -3172.745846707 3168.004194710 -6340.750041417
|
||||
$end
|
||||
@ -0,0 +1,68 @@
|
||||
$grad cartesian gradients
|
||||
cycle = 1 SCF energy = -3172.7443069440 |dE/dxyz| = 0.030474
|
||||
-5.29641139093658 2.65556388957846 -0.20284567139285 c
|
||||
-1.64358942092328 2.60418447347176 -0.26132165093514 br
|
||||
-6.03625587799438 1.70423562259845 -1.91829099168789 h
|
||||
-6.13120570116448 5.12864487307909 -0.15077781855249 f
|
||||
-6.39546891616877 1.04470942257057 2.53323613256836 cl
|
||||
0.12635019321343D-01 -.84607519598096D-02 0.34190416037058D-02
|
||||
-.62363476139176D-02 -.16983705498985D-02 0.43428080721135D-02
|
||||
-.51728616201660D-02 -.73832406362337D-02 -.11703186091024D-01
|
||||
-.55107513542035D-02 0.18679565747583D-01 0.14877359631782D-02
|
||||
0.42307688930564D-02 -.11505198462481D-02 0.24761670778083D-02
|
||||
cycle = 2 SCF energy = -3172.7457292850 |dE/dxyz| = 0.007766
|
||||
-5.29000444642217 2.65387759815653 -0.17751253729211 c
|
||||
-1.60764919056467 2.62856738336462 -0.32506541634433 br
|
||||
-6.00912635011531 1.73557307843446 -1.85915405796736 h
|
||||
-6.12481984896118 5.07220265834240 -0.15860155114449 f
|
||||
-6.47133147112416 1.04711756300032 2.52033356274829 cl
|
||||
0.49811913533865D-02 -.36613563967711D-02 -.10757243378908D-02
|
||||
-.15486807522542D-02 0.11885768925524D-03 0.35585624553214D-03
|
||||
-.11817894611343D-02 0.29965389378370D-02 0.15320494408105D-02
|
||||
-.18347132009722D-02 0.55419123929151D-03 -.12334921377314D-02
|
||||
-.54544927147737D-03 0.17741342188144D-05 0.42759838095653D-03
|
||||
cycle = 3 SCF energy = -3172.7458314320 |dE/dxyz| = 0.002798
|
||||
-5.30071472072862 2.66047930813777 -0.17632309164483 c
|
||||
-1.60948656945640 2.62980579263045 -0.33296824138092 br
|
||||
-5.99659493387139 1.72003756187463 -1.86096236122242 h
|
||||
-6.11981373713939 5.07802633801122 -0.14793461733900 f
|
||||
-6.47632134599169 1.04898928064426 2.51818831158718 cl
|
||||
0.19762092941573D-02 -.11361400188493D-02 -.39669281418039D-03
|
||||
-.11872707441229D-02 0.79873028791866D-04 0.34310449532171D-04
|
||||
-.22336557766638D-03 0.56497161823690D-03 0.35578647937382D-03
|
||||
-.48002246247542D-03 0.50888750237721D-03 -.96142328706868D-04
|
||||
-.22916578134025D-03 0.82539078720689D-05 0.11425057130943D-03
|
||||
cycle = 4 SCF energy = -3172.7458444850 |dE/dxyz| = 0.000516
|
||||
-5.30560787607464 2.66311464251751 -0.17566993254178 c
|
||||
-1.60564357019125 2.62964439887486 -0.33491244804360 br
|
||||
-5.99441204380730 1.71640718603609 -1.86153734092419 h
|
||||
-6.11952053003007 5.07876923690249 -0.14553124851771 f
|
||||
-6.47774728708423 1.04940281696738 2.51765097002730 cl
|
||||
0.37503459038576D-03 0.76040095488256D-04 -.63483360437572D-04
|
||||
-.25255138111713D-03 0.46919749899510D-04 -.53753666303960D-04
|
||||
-.74532163041013D-04 -.35504356119799D-04 0.33095418248752D-04
|
||||
-.59129513352851D-04 -.71492320972727D-04 0.10190344873398D-03
|
||||
-.14114159666914D-03 0.14427302634790D-04 -.42567072624511D-05
|
||||
cycle = 5 SCF energy = -3172.7458460830 |dE/dxyz| = 0.000387
|
||||
-5.30694212919124 2.66327432935710 -0.17567059995263 c
|
||||
-1.60511425200282 2.62899928063915 -0.33418521411857 br
|
||||
-5.99443703181743 1.71676971672896 -1.86218543685652 h
|
||||
-6.11983450574598 5.07927797538257 -0.14608918888900 f
|
||||
-6.47660338843002 1.04901697919054 2.51813043981674 cl
|
||||
0.21205562612658D-03 -.94782234478327D-04 -.56478446385427D-04
|
||||
-.86725720430891D-04 0.20891560862157D-04 -.14501519848942D-04
|
||||
-.64073964553237D-04 -.27268199064085D-04 -.26402223308155D-04
|
||||
-.13723928216505D-03 0.20027140252882D-03 0.17000145049240D-04
|
||||
-.78054338394029D-04 -.67512420728999D-04 0.93926525837285D-04
|
||||
cycle = 6 SCF energy = -3172.7458464840 |dE/dxyz| = 0.000103
|
||||
-5.30787803467539 2.66336968764345 -0.17563173021734 c
|
||||
-1.60491235291705 2.62887812349571 -0.33392957648925 br
|
||||
-5.99435639020312 1.71691971745509 -1.86240000645424 h
|
||||
-6.11968416078530 5.07892574818573 -0.14607760329774 f
|
||||
-6.47610036860663 1.04924500451834 2.51803891645860 cl
|
||||
-.52738679059278D-04 0.10518943752216D-04 -.47034667772769D-04
|
||||
-.26585890367414D-04 0.31980360796879D-04 0.22085772757308D-05
|
||||
-.23858114772159D-04 0.10001789385213D-04 0.11104611541309D-04
|
||||
-.37741291292338D-04 -.87535227745739D-05 0.18229274232451D-04
|
||||
-.14206108855719D-04 -.11140486097183D-04 0.29188852612050D-04
|
||||
$end
|
||||
@ -0,0 +1,14 @@
|
||||
$hessapprox internal
|
||||
0.432254287293D+00 0.278805679676D-01 0.317339533945D+00 0.958020982588D-02
|
||||
0.280692279418D-02 0.230279584282D+00 0.519216839296D-01 -0.495152114305D-02
|
||||
0.301731339338D-01 0.152223064557D+00 0.475765871405D-01 0.125310013131D-01
|
||||
0.217513273627D-01 -0.466958492044D-01 0.183928115749D+00 -0.260224807948D-01
|
||||
-0.206856599561D-01 -0.921336316224D-03 0.321773473541D-01 -0.153753421750D-02
|
||||
0.226515793389D+00 0.341247020932D-01 0.208977538948D-02 0.129866843472D-01
|
||||
0.136698844299D-03 -0.750568147181D-02 0.284331803866D-01 0.254471288930D+00
|
||||
-0.150412324739D-01 -0.178826026441D-02 -0.967180505043D-02 0.106657117231D-01
|
||||
-0.653494404155D-01 -0.121514658431D-01 -0.160988203140D-01 0.254038218310D+00
|
||||
0.316346798584D-01 0.270158056485D-02 0.254476651254D-01 -0.583736140145D-02
|
||||
0.314670662415D-02 -0.348794060488D-01 0.326904585820D-01 0.388627950592D-02
|
||||
0.270985696145D+00
|
||||
$end
|
||||
@ -0,0 +1,788 @@
|
||||
|
||||
OPTIMIZATION CYCLE 3
|
||||
Mo 4. Mai 14:17:12 CEST 2015
|
||||
operating system is UNIX !
|
||||
hostname is akhaberhauer
|
||||
|
||||
grad (akhaberhauer) : TURBOMOLE V6.6( 19134 ) 3 Jun 2014 at 14:51:09
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 14:17:12.349
|
||||
|
||||
Doing BLAS/Lapack in the master proc. with 2 CPUs.
|
||||
SMPCPUS set: Shared-memory Parallelization with 4 CPUs.
|
||||
|
||||
SMP Parallelization Reference:
|
||||
C. van Wullen, J. Comput. Chem. 32 (2011) 1195--1201
|
||||
|
||||
|
||||
g r a d - program
|
||||
|
||||
reinhart ahlrichs, hans horn & ansgar schaefer
|
||||
density functional version : oliver treutler
|
||||
|
||||
|
||||
quantum chemistry group
|
||||
universitaet karlsruhe
|
||||
germany
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
References:
|
||||
|
||||
Density Functional:
|
||||
O. Treutler and R. Ahlrichs
|
||||
Efficient Molecular Numerical Integration Schemes
|
||||
J. chem. Phys. 102: 346 (1995)
|
||||
Parallel Version:
|
||||
Performance of parallel TURBOMOLE for Density
|
||||
Functional Calculations
|
||||
M. v.Arnim and R. Ahlrichs
|
||||
J. comp. Chem. 19: 1746 (1998)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| Atomic coordinate, charge and isotop information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
atomic coordinates atom charge isotop
|
||||
-5.30787803 2.66336969 -0.17563173 c 6.000 0
|
||||
-1.60491235 2.62887812 -0.33392958 br 35.000 0
|
||||
-5.99435639 1.71691972 -1.86240001 h 1.000 0
|
||||
-6.11968416 5.07892575 -0.14607760 f 9.000 0
|
||||
-6.47610037 1.04924500 2.51803892 cl 17.000 0
|
||||
|
||||
center of nuclear mass : -3.69050046 2.56129281 0.37879097
|
||||
center of nuclear charge: -3.81153560 2.54787307 0.39541526
|
||||
|
||||
+--------------------------------------------------+
|
||||
| basis set information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 46 31 def2-TZVP [5s3p2d1f|11s6p2d1f]
|
||||
br 1 103 48 def2-TZVP [6s5p4d1f|17s13p8d1f]
|
||||
h 1 8 6 def2-TZVP [3s1p|5s1p]
|
||||
f 1 46 31 def2-TZVP [5s3p2d1f|11s6p2d1f]
|
||||
cl 1 63 37 def2-TZVP [5s5p2d1f|14s9p3d1f]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 266 153
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 112
|
||||
total number of contracted shells : 55
|
||||
total number of cartesian basis functions : 175
|
||||
total number of SCF-basis functions : 153
|
||||
|
||||
|
||||
integral neglect threshold : 0.19E-09
|
||||
integral storage threshold THIZE : 0.10E-04
|
||||
integral storage threshold THIME : 5
|
||||
|
||||
|
||||
symmetry group of the molecule : c1
|
||||
|
||||
the group has the following generators :
|
||||
c1(z)
|
||||
|
||||
1 symmetry operations found
|
||||
|
||||
there are 1 real representations : a
|
||||
|
||||
maximum number of shells which are related by symmetry : 1
|
||||
|
||||
|
||||
mo occupation :
|
||||
irrep mo's occupied
|
||||
a 153 34
|
||||
|
||||
number of basis functions : 153
|
||||
number of occupied orbitals : 34
|
||||
|
||||
|
||||
number of off-diagonal lagrangians expected : 0
|
||||
MOs are in ASCII format !
|
||||
|
||||
|
||||
reading orbital data $scfmo from file mos .
|
||||
|
||||
orbital characterization : scfconv=6
|
||||
|
||||
|
||||
--------------------------------------------------------------
|
||||
checking mo's by calculating trace(D*S)
|
||||
|
||||
number of electrons :
|
||||
from trace(D*S) : 67.999999993219
|
||||
from occupation numbers : 68.000000000000
|
||||
|
||||
molecular charge : 0.000000000000
|
||||
--------------------------------------------------------------
|
||||
|
||||
time elapsed for calculating density matrices : 0.000 sec
|
||||
|
||||
grad preliminaries : cpu elapsed 0.052 s
|
||||
wall 0.050 s
|
||||
|
||||
------------------
|
||||
density functional
|
||||
------------------
|
||||
Becke-3-Parameter hybrid functional: B3-LYP
|
||||
exchange: 0.8*LDA + 0.72*B88 + 0.2*HF
|
||||
correlation: 0.19*LDA(VWN) + 0.81*LYP
|
||||
iterations will be done with small grid
|
||||
|
||||
spherical integration : Lebedev's spherical grid
|
||||
spherical gridsize : 3
|
||||
i.e. gridpoints : 302
|
||||
value for diffuse not defined
|
||||
radial integration : Chebyshev 2nd kind (scaling 3)
|
||||
radial gridsize : 3
|
||||
integration cells : 5
|
||||
partition function : becke
|
||||
partition sharpness : 3
|
||||
|
||||
|
||||
<rddim> : input of entry tasksize
|
||||
from data group '$pardft' failed !
|
||||
|
||||
Default values taken
|
||||
|
||||
<rddim> : input of entry memdiv
|
||||
from data group '$pardft' failed !
|
||||
|
||||
Default values taken
|
||||
|
||||
|
||||
|
||||
and now featuring
|
||||
the super-duper gradient ..... wow .....
|
||||
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
|
||||
SCF ENERGY GRADIENT with respect to NUCLEAR COORDINATES
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
||||
----------------------------------------
|
||||
S+T+V CONTRIBUTIONS TO ENERGY GRADIENT
|
||||
----------------------------------------
|
||||
|
||||
1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10
|
||||
|
||||
_________________________________
|
||||
| |
|
||||
| DFTD3 V2.1 Rev 1 |
|
||||
| S.Grimme, University Muenster |
|
||||
| Tue May 10 2011 |
|
||||
| see standalone version |
|
||||
| dftd3 -h for options |
|
||||
|_________________________________|
|
||||
|
||||
Please cite DFT-D3 work done with this code as:
|
||||
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
|
||||
J. Chem. Phys, 132 (2010), 154104.
|
||||
If used with BJ-damping cite also
|
||||
S. Grimme, S. Ehrlich and L. Goerigk,
|
||||
J. Comput. Chem. 32 (2011), 1456-1465
|
||||
For DFT-D2 the reference is
|
||||
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
|
||||
|
||||
C6 coefficients used:
|
||||
2 C6 for element 1
|
||||
Z= 1 CN= 0.912 C6(AA)= 3.03
|
||||
Z= 1 CN= 0.000 C6(AA)= 7.59
|
||||
5 C6 for element 6
|
||||
Z= 6 CN= 0.000 C6(AA)= 49.11
|
||||
Z= 6 CN= 0.987 C6(AA)= 43.25
|
||||
Z= 6 CN= 1.998 C6(AA)= 29.36
|
||||
Z= 6 CN= 2.999 C6(AA)= 25.78
|
||||
Z= 6 CN= 3.984 C6(AA)= 18.21
|
||||
2 C6 for element 9
|
||||
Z= 9 CN= 0.000 C6(AA)= 9.69
|
||||
Z= 9 CN= 0.998 C6(AA)= 7.13
|
||||
2 C6 for element 17
|
||||
Z= 17 CN= 0.000 C6(AA)= 92.35
|
||||
Z= 17 CN= 0.997 C6(AA)= 90.40
|
||||
2 C6 for element 35
|
||||
Z= 35 CN= 0.000 C6(AA)= 167.13
|
||||
Z= 35 CN= 0.997 C6(AA)= 169.24
|
||||
|
||||
# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au]
|
||||
1 -5.30788 2.66337 -0.17563 c 1.455 3.973 18.4 530.8 18805.8
|
||||
2 -1.60491 2.62888 -0.33393 br 1.683 1.338 169.2 10700.6 828816.7
|
||||
3 -5.99436 1.71692 -1.86240 h 1.091 1.039 3.1 37.2 550.4
|
||||
4 -6.11968 5.07893 -0.14608 f 1.150 1.196 7.1 122.2 2561.9
|
||||
5 -6.47610 1.04925 2.51804 cl 1.552 1.295 90.4 3771.9 192786.3
|
||||
|
||||
molecular C6(AA) [au] = 962.49
|
||||
|
||||
DFT-D V3
|
||||
DF b3-lyp
|
||||
parameters
|
||||
s6 : 1.0000
|
||||
s8 : 1.7030
|
||||
rs6 : 1.2610
|
||||
rs18 : 1.0000
|
||||
alpha6 : 14.0000
|
||||
alpha8 : 16.0000
|
||||
k1-k3 : 16.0000 1.3333 -4.0000
|
||||
|
||||
Edisp /kcal,au: -1.3481 -0.00214839
|
||||
|
||||
E6 /kcal : -0.0285
|
||||
E8 /kcal : -1.3196
|
||||
% E8 : 97.89
|
||||
|
||||
doing analytical gradient O(N^3) ...
|
||||
|
||||
|G|= 7.017003747633544E-003
|
||||
|
||||
.... end of 1e gradient ....
|
||||
cpu time for 1e-part of gradient : 0.04 sec
|
||||
|
||||
|
||||
-----------------------------------------------
|
||||
TWO ELECTRON CONTRIBUTIONS TO ENERGY GRADIENT
|
||||
-----------------------------------------------
|
||||
|
||||
biggest 1-particle AO density matrix element is expected to be 2.7087044636
|
||||
|
||||
core memory to be involved in 2e-gradient :
|
||||
symmetry shell pair data : 1
|
||||
one and two particle density : 26940
|
||||
derivative integrals : 63000
|
||||
ij-primitive data : 576
|
||||
derivative integral bound : 4620
|
||||
totally : 95136
|
||||
|
||||
|
||||
setting up bound for integral derivative estimation
|
||||
|
||||
increment for numerical differentiation : 0.00050000
|
||||
|
||||
biggest AO integral is expected to be 21.592905099
|
||||
biggest cartesian 1st derivative AO integral is expected to be 83.070446122
|
||||
|
||||
2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06
|
||||
outer boundary for 2e-integral derivative neglection is 0.227157E-08
|
||||
|
||||
|
||||
.... end of 2e gradient ....
|
||||
cpu time for 2e-part of gradient : 0.16 min
|
||||
|
||||
Overall gridpoints after grid construction = 32260
|
||||
|
||||
Integrated ground state density : 68.00000107426204
|
||||
|
||||
|
||||
------------------------------------------------
|
||||
cartesian gradient of the energy (hartree/bohr)
|
||||
------------------------------------------------
|
||||
|
||||
ATOM 1 c 2 br 3 h 4 f 5 cl
|
||||
dE/dx -0.5273868D-04 -0.2658589D-04 -0.2385811D-04 -0.3774129D-04 -0.1420611D-04
|
||||
dE/dy 0.1051894D-04 0.3198036D-04 0.1000179D-04 -0.8753523D-05 -0.1114049D-04
|
||||
dE/dz -0.4703467D-04 0.2208577D-05 0.1110461D-04 0.1822927D-04 0.2918885D-04
|
||||
|
||||
resulting FORCE (fx,fy,fz) = (-.155D-03,0.326D-04,0.137D-04)
|
||||
resulting MOMENT (mx,my,mz) = (0.807D-04,0.153D-03,0.417D-03)
|
||||
|
||||
|
||||
exx = 0.000789 eyy = 0.000073 ezz = 0.000058
|
||||
eyz = -0.000018 exz = -0.000044 exy = -0.000250
|
||||
|
||||
|
||||
**********************************************************************
|
||||
|maximum component of gradient| : 0.52738679E-04 (atom 1 c )
|
||||
gradient norm : 0.10316256E-03
|
||||
**********************************************************************
|
||||
*** cartesian gradients written onto <gradient> ***
|
||||
|
||||
|
||||
--- calculation of the energy gradient finished ---
|
||||
|
||||
|
||||
|
||||
------------------------------------------------------------------------
|
||||
total cpu-time : 10.98 seconds
|
||||
total wall-time : 6.27 seconds
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
**** grad : all done ****
|
||||
|
||||
|
||||
2015-05-04 14:17:18.616
|
||||
|
||||
fine, there is no data group "$actual step"
|
||||
next step = relax
|
||||
operating system is UNIX !
|
||||
hostname is akhaberhauer
|
||||
|
||||
statpt (akhaberhauer) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 14:17:18.652
|
||||
|
||||
|
||||
|
||||
this is S T A T P T
|
||||
|
||||
|
||||
hessian and coordinate update for
|
||||
stationary point search
|
||||
|
||||
by barbara unterreiner, marek sierka,
|
||||
and reinhart ahlrichs
|
||||
|
||||
quantum chemistry group
|
||||
universitaet karlsruhe
|
||||
germany
|
||||
|
||||
|
||||
Keyword $statpt not found - using default options
|
||||
|
||||
*************** Stationary point options ******************
|
||||
************************************************************
|
||||
Maximum allowed trust radius: 3.000000E-01
|
||||
Minimum allowed trust radius: 1.000000E-03
|
||||
Initial trust radius: 1.500000E-01
|
||||
GDIIS used if gradient norm < 1.000000E-02
|
||||
Number of previous steps for GDIIS: 5
|
||||
Hessian update method: BFGS
|
||||
*** Convergence criteria ***
|
||||
Threshold for energy change: 1.000000E-06
|
||||
Threshold for max displacement element: 1.000000E-03
|
||||
Threshold for max gradient element : 1.000000E-03
|
||||
Threshold for RMS of displacement: 5.000000E-04
|
||||
Threshold for RMS of gradient: 5.000000E-04
|
||||
************************************************************
|
||||
|
||||
Number of symmetry restricted degrees of freedom: 15
|
||||
Constituted by: 3 translational degrees of freedom
|
||||
3 rotational degrees of freedom
|
||||
9 internal degrees of freedom
|
||||
|
||||
*************************************************************************
|
||||
ATOM CARTESIAN COORDINATES
|
||||
1 c -5.30787803467539 2.66336968764345 -0.17563173021734
|
||||
2 br -1.60491235291705 2.62887812349571 -0.33392957648925
|
||||
3 h -5.99435639020312 1.71691971745509 -1.86240000645424
|
||||
4 f -6.11968416078530 5.07892574818573 -0.14607760329774
|
||||
5 cl -6.47610036860663 1.04924500451834 2.51803891645860
|
||||
*************************************************************************
|
||||
ATOM CARTESIAN GRADIENTS
|
||||
1 c -0.00005273867906 0.00001051894375 -0.00004703466777
|
||||
2 br -0.00002658589037 0.00003198036080 0.00000220857728
|
||||
3 h -0.00002385811477 0.00001000178939 0.00001110461154
|
||||
4 f -0.00003774129129 -0.00000875352277 0.00001822927423
|
||||
5 cl -0.00001420610886 -0.00001114048610 0.00002918885261
|
||||
*************************************************************************
|
||||
|
||||
norm of actual CARTESIAN gradient: 1.03163E-04
|
||||
norm of actual INTERNAL gradient: 5.13453E-05
|
||||
|
||||
ENERGY = -3172.7458464840 a.u.; # of cycle = 6
|
||||
|
||||
Approximate Hessian read from $hessapprox data section
|
||||
|
||||
Hessian updated according to BFGS formula
|
||||
Number of zero Hessian eigenvalues: 0
|
||||
Number of structures for GDIIS interpolation: 5
|
||||
GDIIS step: 0.000241
|
||||
|
||||
Transforming internal coordinate displacements to Cartesian space
|
||||
Iteration 1 residual norm 2.406911E-04
|
||||
Iteration 2 residual norm 1.978491E-08
|
||||
Iteration 3 residual norm 9.612828E-16
|
||||
Transformation converged
|
||||
Residual norm: 9.612828E-16 after 3 iterations
|
||||
|
||||
******************************************************************
|
||||
CONVERGENCE INFORMATION
|
||||
|
||||
Converged? Value Criterion
|
||||
Energy change yes 0.0000004 0.0000010
|
||||
RMS of displacement yes 0.0000802 0.0005000
|
||||
RMS of gradient yes 0.0000171 0.0005000
|
||||
MAX displacement yes 0.0001514 0.0010000
|
||||
MAX gradient yes 0.0000377 0.0010000
|
||||
******************************************************************
|
||||
|
||||
|
||||
------------------------------------------------------------------------
|
||||
total cpu-time : 0.02 seconds
|
||||
total wall-time : 0.03 seconds
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
**** statpt : all done ****
|
||||
|
||||
|
||||
2015-05-04 14:17:18.664
|
||||
|
||||
fine, there is no data group "$actual step"
|
||||
next step = dscf
|
||||
operating system is UNIX !
|
||||
hostname is akhaberhauer
|
||||
|
||||
OpenMP run-time library returned nthreads = 4
|
||||
|
||||
dscf (akhaberhauer) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 12:58:31
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 14:17:18.787
|
||||
|
||||
|
||||
|
||||
d s c f - program
|
||||
|
||||
idea & directorship : reinhart ahlrichs
|
||||
program development : marco haeser
|
||||
michael baer
|
||||
dft version : oliver treutler
|
||||
|
||||
|
||||
quantum chemistry group
|
||||
universitaet karlsruhe
|
||||
germany
|
||||
|
||||
|
||||
|
||||
|
||||
References
|
||||
|
||||
TURBOMOLE:
|
||||
R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and
|
||||
C. Koelmel
|
||||
Electronic structure calculations on workstation
|
||||
computers: the program system TURBOMOLE
|
||||
Chem. Phys. Lett. 162: 165 (1989)
|
||||
Density Functional:
|
||||
O. Treutler and R. Ahlrichs
|
||||
Efficient Molecular Numerical Integration Schemes
|
||||
J. Chem. Phys. 102: 346 (1995)
|
||||
Parallel Version:
|
||||
Performance of parallel TURBOMOLE for Density
|
||||
Functional Calculations
|
||||
M. v. Arnim and R. Ahlrichs
|
||||
J. Comp. Chem. 19: 1746 (1998)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
+--------------------------------------------------+
|
||||
| Atomic coordinate, charge and isotop information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
atomic coordinates atom charge isotop
|
||||
-5.30776528 2.66340354 -0.17552206 c 6.000 0
|
||||
-1.60490745 2.62886656 -0.33403448 br 35.000 0
|
||||
-5.99431774 1.71689078 -1.86227314 h 1.000 0
|
||||
-6.11974172 5.07896597 -0.14611102 f 9.000 0
|
||||
-6.47619912 1.04921143 2.51794069 cl 17.000 0
|
||||
|
||||
center of nuclear mass : -3.69051952 2.56128620 0.37871597
|
||||
center of nuclear charge: -3.81155486 2.54786661 0.39534383
|
||||
|
||||
+--------------------------------------------------+
|
||||
| basis set information |
|
||||
+--------------------------------------------------+
|
||||
|
||||
we will work with the 1s 3p 5d 7f 9g ... basis set
|
||||
...i.e. with spherical basis functions...
|
||||
|
||||
type atoms prim cont basis
|
||||
---------------------------------------------------------------------------
|
||||
c 1 46 31 def2-TZVP [5s3p2d1f|11s6p2d1f]
|
||||
br 1 103 48 def2-TZVP [6s5p4d1f|17s13p8d1f]
|
||||
h 1 8 6 def2-TZVP [3s1p|5s1p]
|
||||
f 1 46 31 def2-TZVP [5s3p2d1f|11s6p2d1f]
|
||||
cl 1 63 37 def2-TZVP [5s5p2d1f|14s9p3d1f]
|
||||
---------------------------------------------------------------------------
|
||||
total: 5 266 153
|
||||
---------------------------------------------------------------------------
|
||||
|
||||
total number of primitive shells : 112
|
||||
total number of contracted shells : 55
|
||||
total number of cartesian basis functions : 175
|
||||
total number of SCF-basis functions : 153
|
||||
|
||||
|
||||
integral neglect threshold : 0.19E-09
|
||||
integral storage threshold THIZE : 0.10E-04
|
||||
integral storage threshold THIME : 5
|
||||
|
||||
|
||||
symmetry group of the molecule : c1
|
||||
|
||||
the group has the following generators :
|
||||
c1(z)
|
||||
|
||||
1 symmetry operations found
|
||||
|
||||
there are 1 real representations : a
|
||||
|
||||
maximum number of shells which are related by symmetry : 1
|
||||
|
||||
|
||||
mo occupation :
|
||||
irrep mo's occupied
|
||||
a 153 34
|
||||
|
||||
number of basis functions : 153
|
||||
number of occupied orbitals : 34
|
||||
|
||||
|
||||
------------------
|
||||
density functional
|
||||
------------------
|
||||
Becke-3-Parameter hybrid functional: B3-LYP
|
||||
exchange: 0.8*LDA + 0.72*B88 + 0.2*HF
|
||||
correlation: 0.19*LDA(VWN) + 0.81*LYP
|
||||
iterations will be done with small grid
|
||||
|
||||
spherical integration : Lebedev's spherical grid
|
||||
spherical gridsize : 3
|
||||
i.e. gridpoints : 302
|
||||
value for diffuse not defined
|
||||
radial integration : Chebyshev 2nd kind (scaling 3)
|
||||
radial gridsize : 3
|
||||
integration cells : 5
|
||||
partition function : becke
|
||||
partition sharpness : 3
|
||||
|
||||
|
||||
------------------------
|
||||
nuclear repulsion energy : 319.176081791
|
||||
------------------------
|
||||
|
||||
_________________________________
|
||||
| |
|
||||
| DFTD3 V2.1 Rev 1 |
|
||||
| S.Grimme, University Muenster |
|
||||
| Tue May 10 2011 |
|
||||
| see standalone version |
|
||||
| dftd3 -h for options |
|
||||
|_________________________________|
|
||||
|
||||
Please cite DFT-D3 work done with this code as:
|
||||
S. Grimme, J. Antony, S. Ehrlich and H. Krieg,
|
||||
J. Chem. Phys, 132 (2010), 154104.
|
||||
If used with BJ-damping cite also
|
||||
S. Grimme, S. Ehrlich and L. Goerigk,
|
||||
J. Comput. Chem. 32 (2011), 1456-1465
|
||||
For DFT-D2 the reference is
|
||||
S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799
|
||||
|
||||
C6 coefficients used:
|
||||
2 C6 for element 1
|
||||
Z= 1 CN= 0.912 C6(AA)= 3.03
|
||||
Z= 1 CN= 0.000 C6(AA)= 7.59
|
||||
5 C6 for element 6
|
||||
Z= 6 CN= 0.000 C6(AA)= 49.11
|
||||
Z= 6 CN= 0.987 C6(AA)= 43.25
|
||||
Z= 6 CN= 1.998 C6(AA)= 29.36
|
||||
Z= 6 CN= 2.999 C6(AA)= 25.78
|
||||
Z= 6 CN= 3.984 C6(AA)= 18.21
|
||||
2 C6 for element 9
|
||||
Z= 9 CN= 0.000 C6(AA)= 9.69
|
||||
Z= 9 CN= 0.998 C6(AA)= 7.13
|
||||
2 C6 for element 17
|
||||
Z= 17 CN= 0.000 C6(AA)= 92.35
|
||||
Z= 17 CN= 0.997 C6(AA)= 90.40
|
||||
2 C6 for element 35
|
||||
Z= 35 CN= 0.000 C6(AA)= 167.13
|
||||
Z= 35 CN= 0.997 C6(AA)= 169.24
|
||||
|
||||
# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au]
|
||||
1 -5.30777 2.66340 -0.17552 c 1.455 3.973 18.4 530.8 18805.8
|
||||
2 -1.60491 2.62887 -0.33403 br 1.683 1.338 169.2 10700.6 828816.7
|
||||
3 -5.99432 1.71689 -1.86227 h 1.091 1.039 3.1 37.2 550.4
|
||||
4 -6.11974 5.07897 -0.14611 f 1.150 1.196 7.1 122.2 2561.9
|
||||
5 -6.47620 1.04921 2.51794 cl 1.552 1.295 90.4 3771.9 192786.3
|
||||
|
||||
molecular C6(AA) [au] = 962.49
|
||||
|
||||
DFT-D V3
|
||||
DF b3-lyp
|
||||
parameters
|
||||
s6 : 1.0000
|
||||
s8 : 1.7030
|
||||
rs6 : 1.2610
|
||||
rs18 : 1.0000
|
||||
alpha6 : 14.0000
|
||||
alpha8 : 16.0000
|
||||
k1-k3 : 16.0000 1.3333 -4.0000
|
||||
|
||||
Edisp /kcal,au: -1.3481 -0.00214835
|
||||
|
||||
E6 /kcal : -0.0285
|
||||
E8 /kcal : -1.3196
|
||||
% E8 : 97.89
|
||||
nuclear repulsion energy = 319.176081791
|
||||
empirical dispersive energy correction = -0.002148346
|
||||
nuclear repulsion + dispersion correction = 319.173933445
|
||||
|
||||
|
||||
-----------------
|
||||
-S,T+V- integrals
|
||||
-----------------
|
||||
|
||||
1e-integrals will be neglected if expon. factor < 0.190969E-10
|
||||
|
||||
Difference densities algorithm switched on.
|
||||
The maximal number of linear combinations of
|
||||
difference densities is 20 .
|
||||
|
||||
automatic virtual orbital shift switched on
|
||||
shift if e(lumo)-e(homo) < 0.10000000
|
||||
|
||||
|
||||
DIIS switched on: error vector is FDS-SDF
|
||||
Max. Iterations for DIIS is : 4
|
||||
DIIS matrix (see manual)
|
||||
Scaling factor of diagonals : 1.200
|
||||
threshold for scaling factor : 0.000
|
||||
|
||||
scf convergence criterion : increment of total energy < .1000000D-05
|
||||
and increment of one-electron energy < .1000000D-02
|
||||
|
||||
MOs are in ASCII format !
|
||||
|
||||
|
||||
reading orbital data $scfmo from file mos .
|
||||
|
||||
orbital characterization : scfconv=6
|
||||
|
||||
|
||||
DSCF restart information will be dumped onto file mos
|
||||
|
||||
Overall gridpoints after grid construction = 9500
|
||||
|
||||
current damping : 0.700
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
1 -3172.7453592742 -5044.6265137 1552.7072210 0.000D+00 0.190D-09
|
||||
Exc = -109.059386474157 N = 68.000190891
|
||||
max. resid. norm for Fia-block= 5.803D-05 for orbital 25a
|
||||
max. resid. fock norm = 4.192D-04 for orbital 153a
|
||||
Delta Eig. = 0.0017158134 eV
|
||||
|
||||
current damping : 0.700
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
2 -3172.7453592958 -5044.6267883 1552.7074956 0.216D-03 0.121D-09
|
||||
Exc = -109.059455767363 N = 68.000190867
|
||||
Norm of current diis error: 0.34542E-03
|
||||
max. resid. norm for Fia-block= 2.531D-05 for orbital 28a
|
||||
max. resid. fock norm = 1.739D-04 for orbital 153a
|
||||
Delta Eig. = 0.0026061265 eV
|
||||
|
||||
ENERGY CONVERGED !
|
||||
|
||||
Overall gridpoints after grid construction = 32260
|
||||
|
||||
current damping : 0.750
|
||||
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
|
||||
3 -3172.7458467066 -5044.6267444 1552.7069642 0.806D-04 0.104D-09
|
||||
Exc = -109.059922697725 N = 68.000001083
|
||||
max. resid. norm for Fia-block= 1.105D-05 for orbital 28a
|
||||
max. resid. fock norm = 7.165D-05 for orbital 153a
|
||||
|
||||
convergence criteria satisfied after 3 iterations
|
||||
|
||||
|
||||
------------------------------------------
|
||||
| total energy = -3172.74584670660 |
|
||||
------------------------------------------
|
||||
: kinetic energy = 3168.00419471029 :
|
||||
: potential energy = -6340.75004141689 :
|
||||
: virial theorem = 1.99850550525 :
|
||||
: wavefunction norm = 1.00000000000 :
|
||||
..........................................
|
||||
|
||||
|
||||
orbitals $scfmo will be written to file mos
|
||||
|
||||
irrep 30a 31a 32a 33a 34a
|
||||
eigenvalues H -0.39972 -0.34976 -0.33244 -0.31067 -0.30421
|
||||
eV -10.8771 -9.5176 -9.0463 -8.4538 -8.2780
|
||||
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
|
||||
|
||||
irrep 35a 36a 37a 38a 39a
|
||||
eigenvalues H -0.04982 0.00967 0.04991 0.06926 0.13894
|
||||
eV -1.3558 0.2632 1.3582 1.8846 3.7807
|
||||
|
||||
|
||||
|
||||
|
||||
==============================================================================
|
||||
electrostatic moments
|
||||
==============================================================================
|
||||
|
||||
nuc elec -> total
|
||||
------------------------------------------------------------------------------
|
||||
charge
|
||||
------------------------------------------------------------------------------
|
||||
68.000000 -68.000000 -0.000000
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
dipole moment
|
||||
------------------------------------------------------------------------------
|
||||
x -259.185731 259.028703 -0.157028
|
||||
y 173.254930 -173.548993 -0.294063
|
||||
z 26.883380 -27.233769 -0.350389
|
||||
|
||||
| dipole moment | = 0.4836 a.u. = 1.2293 debye
|
||||
|
||||
------------------------------------------------------------------------------
|
||||
quadrupole moment
|
||||
------------------------------------------------------------------------------
|
||||
xx 1345.177339 -1374.426095 -29.248756
|
||||
yy 538.270319 -571.998187 -33.727868
|
||||
zz 115.530742 -146.128405 -30.597663
|
||||
xy -638.030953 639.652566 1.621613
|
||||
xz -233.650054 235.801935 2.151881
|
||||
yz 1.495792 -2.150617 -0.654824
|
||||
|
||||
1/3 trace= -31.191429
|
||||
anisotropy= 6.237559
|
||||
|
||||
==============================================================================
|
||||
|
||||
|
||||
|
||||
------------------------------------------------------------------------
|
||||
total cpu-time : 11.32 seconds
|
||||
total wall-time : 7.48 seconds
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
**** dscf : all done ****
|
||||
|
||||
|
||||
2015-05-04 14:17:26.265
|
||||
|
||||
fine, there is no data group "$actual step"
|
||||
next step = grad
|
||||
energy change : actual value = -0.4010E-06 threshold = 0.1000E-05
|
||||
geom. gradient : actual value = 0.3771E-04 threshold = 0.1000E-02
|
||||
|
||||
CONVERGENCY CRITERIA FULFILLED IN CYCLE 3
|
||||
|
||||
@ -0,0 +1,13 @@
|
||||
|
||||
Mo 4. Mai 14:16:34 CEST 2015
|
||||
jobex WAS CALLED AS: jobex
|
||||
AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED
|
||||
CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3)
|
||||
PROCEDURE WILL START WITH A dscf like STEP
|
||||
LOAD MODULES WILL BE TAKEN FROM DIRECTORY /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp
|
||||
DSCF = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/dscf
|
||||
GRAD = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/grad
|
||||
STATPT = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/statpt
|
||||
|
||||
@ -0,0 +1,53 @@
|
||||
Mo 4. Mai 14:17:18 CEST 2015
|
||||
|
||||
DSCF STATISTICS OUTPUT :
|
||||
|
||||
integral neglect threshold : 0.19E-09
|
||||
integral storage threshold THIZE : 0.10E-04
|
||||
integral storage threshold THIME : 5
|
||||
|
||||
|
||||
-------------------- 1.ITERATION --------------------
|
||||
norm of density matrix : 9.85158757736
|
||||
total energy : -3172.7453592742
|
||||
one-electron energy : -5044.6265137338
|
||||
two-electron energy : 1552.7072210149
|
||||
damping factor ttr : 0.7000
|
||||
|
||||
-------------------- 2.ITERATION --------------------
|
||||
RMS (maximum over irreps) of difference density =0.186541D-05
|
||||
|
||||
weight factors dlin for linear combination of density matrices :
|
||||
1.0000007
|
||||
accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634
|
||||
|
||||
norm of differential density matrix : 0.216023307762E-03
|
||||
norm of simple difference density : 0.216131340462E-03
|
||||
norm of density matrix : 9.85159437909
|
||||
RMS of optimized differential CAO density matrix =0.809242D-06
|
||||
cpu-time elapsed since end of
|
||||
last dp1 matrix construction : 0.624 s
|
||||
total energy : -3172.7453592958
|
||||
one-electron energy : -5044.6267883281
|
||||
two-electron energy : 1552.7074955876
|
||||
energy increment : -0.2162E-07
|
||||
damping factor ttr : 0.7000
|
||||
|
||||
-------------------- 3.ITERATION --------------------
|
||||
RMS (maximum over irreps) of difference density =0.705453D-06
|
||||
|
||||
weight factors dlin for linear combination of density matrices :
|
||||
1.0000003 1.0009722
|
||||
accerr= 2.403 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.546
|
||||
|
||||
norm of differential density matrix : 0.805850956199E-04
|
||||
norm of simple difference density : 0.806699679744E-04
|
||||
norm of density matrix : 9.85159069021
|
||||
RMS of optimized differential CAO density matrix =0.306400D-06
|
||||
cpu-time elapsed since end of
|
||||
last dp1 matrix construction : 0.516 s
|
||||
total energy : -3172.7458467066
|
||||
one-electron energy : -5044.6267443517
|
||||
two-electron energy : 1552.7069642004
|
||||
energy increment : -0.1058E-07
|
||||
damping factor ttr : 0.7500
|
||||
@ -0,0 +1,128 @@
|
||||
hostname is akhaberhauer
|
||||
|
||||
uff (akhaberhauer) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 14:14:53.008
|
||||
|
||||
|
||||
uff (akhaberhauer) : TURBOMOLE V6.6( 19103 ) 21 May 2014 at 15:45:05
|
||||
Copyright (C) 2014 TURBOMOLE GmbH, Karlsruhe
|
||||
|
||||
|
||||
2015-05-04 14:14:53.011
|
||||
|
||||
|
||||
u f f
|
||||
|
||||
by K. May, R. Ahlrichs
|
||||
|
||||
quantum chemistry group
|
||||
university karlsruhe
|
||||
germany
|
||||
|
||||
|
||||
<UFF<-rdparm> 127 atomtypes are read from file
|
||||
/opt/TURBOMOLE_6.6/parameter/uffparms.in
|
||||
|
||||
<UFF> The following terms are included in the Force Field !
|
||||
<UFF> Bond terms are included !
|
||||
<UFF> Angle terms are included !
|
||||
<UFF> Torsion terms are included !
|
||||
<UFF> Inversion terms are included !
|
||||
<UFF> Nonbonded terms (vdW) are included !
|
||||
<UFF> Nonbonded terms (el) are included !
|
||||
|
||||
<UFF> Required memory : 0.22 MB
|
||||
|
||||
|
||||
symmetry group of the molecule : c1
|
||||
|
||||
the group has the following generators :
|
||||
c1(z)
|
||||
|
||||
1 symmetry operations found
|
||||
<getnxt12> There is no topology check!
|
||||
|
||||
Bond analyse
|
||||
------------
|
||||
Group# MTYPE UFFTYPE # of Atoms # of next Neighbours
|
||||
1 c c_3 1 4
|
||||
2 br br 1 1
|
||||
3 h h_ 1 1
|
||||
4 f f_ 1 1
|
||||
5 cl cl 1 1
|
||||
|
||||
Molecule: natoms= 5
|
||||
c c_3 -5.30892633430020 2.67177336891217 -0.18681002455905
|
||||
br br -1.58016443939780 2.70262510344111 -0.23112396213131
|
||||
h h_ -5.92254748540430 1.74003352834455 -1.91713859055691
|
||||
f f_ -6.15512883774809 5.06458834122351 -0.11520042320180
|
||||
cl cl -6.53616421033710 0.95831793937699 2.45027300044906
|
||||
|
||||
<UFF> Number of fixed atoms is nafix= 0
|
||||
|
||||
.................................................
|
||||
Optimization
|
||||
.................................................
|
||||
|
||||
|
||||
1 -cycle .................................
|
||||
UFF energy = 0.228514D-02 |dE/dxyz| = 0.488025D-01
|
||||
UFF Delta E=0.228514D-02
|
||||
|
||||
<UFF> Project trans. and rot. out of hessian
|
||||
<UFF<-uffrelax> Set fmat(i,i) to one !
|
||||
<UFF<-uffrelax> Newton Step !
|
||||
<UFF<-uffrelax> Line search ended with alphaopt= 1.00
|
||||
<UFF<-uffrelax> Norm of displacement |dx|= 0.26090D+00
|
||||
|
||||
2 -cycle .................................
|
||||
UFF energy = 0.629662D-05 |dE/dxyz| = 0.186095D-02
|
||||
UFF Delta E=-.227884D-02
|
||||
|
||||
<UFF> Project trans. and rot. out of hessian
|
||||
<UFF<-uffrelax> Newton Step !
|
||||
<UFF<-uffrelax> Line search ended with alphaopt= 1.00
|
||||
<UFF<-uffrelax> Norm of displacement |dx|= 0.11580D-01
|
||||
|
||||
3 -cycle .................................
|
||||
UFF energy = 0.369478D-09 |dE/dxyz| = 0.375984D-05
|
||||
UFF Delta E=-.629625D-05
|
||||
|
||||
<UFF<-uffrelax> Newton Step !
|
||||
<UFF<-uffrelax> Norm of displacement |dx|= 0.14252D-04
|
||||
|
||||
4 -cycle .................................
|
||||
UFF energy = 0.349211D-09 |dE/dxyz| = 0.875201D-11
|
||||
UFF Delta E=-.202666D-10
|
||||
|
||||
<UFF<-uffrelax> Newton Step !
|
||||
<UFF<-uffrelax> Norm of displacement |dx|= 0.56459D-10
|
||||
|
||||
<UFF> Optimization sucessfully ................
|
||||
|
||||
<UFF> Project trans. and rot. out of hessian
|
||||
|
||||
Eigenvalues of Hesse matric without Trans. and Rot. :
|
||||
-1.38778D-16 -5.55112D-17 -5.55112D-17 -2.77556D-17 0.00000D+00
|
||||
0.00000D+00 7.00663D-02 8.03257D-02 9.79535D-02 1.22211D-01
|
||||
1.28363D-01 2.59615D-01 6.38270D-01 7.39432D-01 9.06435D-01
|
||||
|
||||
UFF profiling
|
||||
--------------------------------------------------------------------
|
||||
module cpu total (s) % wall total (s) %
|
||||
|
||||
UFF (total) 0.0 75.00 0.1 0.00
|
||||
Pre.Proc. 0.0 0.00 0.0 0.00
|
||||
Topology 0.0 0.00 0.0 0.00
|
||||
FF val/prms 0.0 0.00 0.0 0.00
|
||||
cpegh 0.0 0.00 0.0 0.00
|
||||
dsyprj 0.0 50.00 0.0 0.00
|
||||
uffrelax 0.0 0.00 0.0 0.00
|
||||
numhess 0.0 0.00 0.0 0.00
|
||||
eighess 0.0 0.00 0.0 0.00
|
||||
Postproc. 0.0 0.00 0.0 0.00
|
||||
|
||||
UFF ended normally
|
||||
@ -0,0 +1,3 @@
|
||||
your optimization has converged !
|
||||
convergence criteria are fulfilled in 4-cycles
|
||||
dE/au= -0.2026657E-10 |dE/dxyz|=.8752013E-11
|
||||
@ -0,0 +1,3 @@
|
||||
$energy UFF energy
|
||||
1 0.0000000003
|
||||
$end
|
||||
@ -0,0 +1,46 @@
|
||||
$grad cartesian gradients
|
||||
cycle = 1 UFF energy = 0.0022851391 |dE/dxyz| = 0.048803
|
||||
-5.30892633430020 2.67177336891217 -0.18681002455905 c
|
||||
-1.58016443939780 2.70262510344111 -0.23112396213131 br
|
||||
-5.92254748540430 1.74003352834455 -1.91713859055691 h
|
||||
-6.15512883774809 5.06458834122351 -0.11520042320180 f
|
||||
-6.53616421033710 0.95831793937699 2.45027300044906 cl
|
||||
-.26578167199610D-01 0.22210364675818D-01 -.64921462064105D-02
|
||||
0.14840700440048D-01 0.19323571459567D-02 -.47416857766397D-02
|
||||
0.65438166449309D-02 0.22463325995149D-02 0.97064001184235D-02
|
||||
0.10561567377988D-01 -.24623066689313D-01 0.34447007456968D-03
|
||||
-.53679172633564D-02 -.17659877319764D-02 0.11829617900570D-02
|
||||
cycle = 2 UFF energy = 0.0000062966 |dE/dxyz| = 0.001861
|
||||
-5.29522089357133 2.65463029845798 -0.20499899538466 c
|
||||
-1.64156913571276 2.61153315257451 -0.25598271238675 br
|
||||
-6.03901108205036 1.70152702465040 -1.92176252582613 h
|
||||
-6.13056570770144 5.12791072254789 -0.15179974710200 f
|
||||
-6.39656448815160 1.04173708306755 2.53454398069953 cl
|
||||
0.77143357888889D-03 0.52148092225057D-03 -.45425405796860D-03
|
||||
0.12579368530306D-03 0.23823322620365D-03 0.17369933873543D-03
|
||||
-.66600308866211D-03 -.44771744621540D-03 -.64788211064909D-03
|
||||
0.14638727648216D-03 0.20078081030930D-03 0.61143063051625D-04
|
||||
-.37761145201200D-03 -.51277751254813D-03 0.86729376683064D-03
|
||||
cycle = 3 UFF energy = 0.0000000004 |dE/dxyz| = 0.000004
|
||||
-5.29641427387758 2.65556289279060 -0.20284878026549 c
|
||||
-1.64357966404648 2.60418741957256 -0.26132073261654 br
|
||||
-6.03626128206208 1.70423120827412 -1.91829177637595 h
|
||||
-6.13120461211031 5.12864539109043 -0.15077369318197 f
|
||||
-6.39547147509103 1.04471136957062 2.53323498243994 cl
|
||||
-.25642227552018D-05 -.10170061808095D-06 -.81350260386909D-06
|
||||
0.24772317477566D-05 0.21843613320172D-06 0.93319853577810D-07
|
||||
-.87095454388277D-07 -.46201195642498D-06 0.99233466562793D-07
|
||||
0.27890430989238D-06 0.20409822570888D-06 0.55734055053241D-06
|
||||
-.10481784805886D-06 0.14117821559534D-06 0.63608733196074D-07
|
||||
cycle = 4 UFF energy = 0.0000000003 |dE/dxyz| = 0.000000
|
||||
-5.29641139094233 2.65556388955991 -0.20284567141016 c
|
||||
-1.64358942092573 2.60418447348439 -0.26132165091214 br
|
||||
-6.03625587801818 1.70423562259838 -1.91829099171034 h
|
||||
-6.13120570114793 5.12864487307608 -0.15077781854497 f
|
||||
-6.39546891615330 1.04470942257958 2.53323613257760 cl
|
||||
-.78595789620813D-12 -.64503908893978D-11 -.33504490711160D-11
|
||||
0.48276726424128D-12 0.14412854679301D-11 0.16164614600943D-11
|
||||
-.10375216918833D-11 0.73209482926432D-12 -.74994452396840D-12
|
||||
0.51446980805345D-12 0.33343507172450D-11 0.11713016624323D-11
|
||||
0.82624251647004D-12 0.94265987490554D-12 0.13126304726636D-11
|
||||
$end
|
||||
@ -0,0 +1,28 @@
|
||||
5
|
||||
Energy = 0.0022851391
|
||||
c -2.8093620 1.4138412 -0.0988556 0.00 -0.0502255 0.0419715 -0.0122684
|
||||
br -0.8361868 1.4301672 -0.1223055 0.00 0.0280449 0.0036516 -0.0089605
|
||||
h -3.1340763 0.9207858 -1.0145058 0.00 0.0123660 0.0042450 0.0183424
|
||||
f -3.2571530 2.6800640 -0.0609614 0.00 0.0199585 -0.0465309 0.0006510
|
||||
cl -3.4587882 0.5071199 1.2966283 0.00 -0.0101439 -0.0033372 0.0022355
|
||||
5
|
||||
Energy = 0.0000062966
|
||||
c -2.8021094 1.4047695 -0.1084808 0.00 0.0014578 0.0009855 -0.0008584
|
||||
br -0.8686807 1.3819634 -0.1354602 0.00 0.0002377 0.0004502 0.0003282
|
||||
h -3.1957061 0.9004091 -1.0169526 0.00 -0.0012586 -0.0008461 -0.0012243
|
||||
f -3.2441547 2.7135727 -0.0803289 0.00 0.0002766 0.0003794 0.0001155
|
||||
cl -3.3849152 0.5512634 1.3412225 0.00 -0.0007136 -0.0009690 0.0016389
|
||||
5
|
||||
Energy = 0.0000000004
|
||||
c -2.8027409 1.4052630 -0.1073429 0.00 -0.0000048 -0.0000002 -0.0000015
|
||||
br -0.8697447 1.3780762 -0.1382849 0.00 0.0000047 0.0000004 0.0000002
|
||||
h -3.1942510 0.9018401 -1.0151160 0.00 -0.0000002 -0.0000009 0.0000002
|
||||
f -3.2444928 2.7139615 -0.0797860 0.00 0.0000005 0.0000004 0.0000011
|
||||
cl -3.3843368 0.5528373 1.3405298 0.00 -0.0000002 0.0000003 0.0000001
|
||||
5
|
||||
Energy = 0.0000000003
|
||||
c -2.8027394 1.4052635 -0.1073413 0.00 -0.0000000 -0.0000000 -0.0000000
|
||||
br -0.8697498 1.3780747 -0.1382854 0.00 0.0000000 0.0000000 0.0000000
|
||||
h -3.1942481 0.9018424 -1.0151156 0.00 -0.0000000 0.0000000 -0.0000000
|
||||
f -3.2444934 2.7139612 -0.0797882 0.00 0.0000000 0.0000000 0.0000000
|
||||
cl -3.3843354 0.5528363 1.3405304 0.00 0.0000000 0.0000000 0.0000000
|
||||
@ -0,0 +1,93 @@
|
||||
$hessian
|
||||
0.4769478126 -0.0347643027 0.0076472200 -0.1976229732 -0.0065350665
|
||||
-0.0020059496 -0.0969809652 -0.0279955675 -0.0700868978 -0.1107091744
|
||||
0.0882945381 0.0093178917 -0.0716346997 -0.0189996014 0.0551277357
|
||||
-0.0347643027 0.5923793500 0.0025977359 0.0022448081 -0.0444170602
|
||||
0.0057224631 -0.0366468060 -0.1183922606 -0.0824053112 0.0940286034
|
||||
-0.3410565969 -0.0031845377 -0.0248623028 -0.0885134322 0.0772696500
|
||||
0.0076472200 0.0025977359 0.5091075184 0.0026756275 0.0057971656
|
||||
-0.0354540151 -0.0773916049 -0.0717388098 -0.2223247783 0.0093965723
|
||||
-0.0030599839 -0.0768688171 0.0576721851 0.0664038922 -0.1744599080
|
||||
-0.1976229732 0.0022448081 0.0026756275 0.1974194503 -0.0024259260
|
||||
-0.0028340294 -0.0003660736 0.0000686056 0.0001198354 0.0004197303
|
||||
0.0001417737 -0.0000044058 0.0001498662 -0.0000292613 0.0000429724
|
||||
-0.0065350665 -0.0444170602 0.0057971656 -0.0024259260 0.0306050082
|
||||
-0.0049005275 -0.0085484501 0.0016015919 0.0027986226 0.0293235052
|
||||
0.0099046855 -0.0003071797 -0.0118140625 0.0023057747 -0.0033880810
|
||||
-0.0020059496 0.0057224631 -0.0354540151 -0.0028340294 -0.0049005275
|
||||
0.0247712876 -0.0153565183 0.0028783624 0.0050267810 0.0004544715
|
||||
0.0001535199 -0.0000053178 0.0197420259 -0.0038538178 0.0056612644
|
||||
-0.0969809652 -0.0366468060 -0.0773916049 -0.0003660736 -0.0085484501
|
||||
-0.0153565183 0.0836332777 0.0355821378 0.0716362880 0.0083700008
|
||||
0.0025140169 0.0147857381 0.0053437603 0.0070991014 0.0063260971
|
||||
-0.0279955675 -0.1183922606 -0.0717388098 0.0000686056 0.0016015919
|
||||
0.0028783624 0.0355821378 0.1112999959 0.0867976172 -0.0152342527
|
||||
-0.0045758365 -0.0269082185 0.0075790769 0.0100665094 0.0089710487
|
||||
-0.0700868978 -0.0824053112 -0.2223247783 0.0001198354 0.0027986226
|
||||
0.0050267810 0.0716362880 0.0867976172 0.2164558475 0.0048385548
|
||||
0.0014533492 0.0085455374 -0.0065077805 -0.0086442778 -0.0077033876
|
||||
-0.1107091744 0.0940286034 0.0093965723 0.0004197303 0.0293235052
|
||||
0.0004544715 0.0083700008 -0.0152342527 0.0048385548 0.0941654611
|
||||
-0.0938767593 -0.0094199238 0.0077539821 -0.0142410965 -0.0052696749
|
||||
0.0882945381 -0.3410565969 -0.0030599839 0.0001417737 0.0099046855
|
||||
0.0001535199 0.0025140169 -0.0045758365 0.0014533492 -0.0938767593
|
||||
0.3411024335 0.0034419152 0.0029264306 -0.0053746855 -0.0019888004
|
||||
0.0093178917 -0.0031845377 -0.0768688171 -0.0000044058 -0.0003071797
|
||||
-0.0000053178 0.0147857381 -0.0269082185 0.0085455374 -0.0094199238
|
||||
0.0034419152 0.0583537303 -0.0146793001 0.0269580207 0.0099748673
|
||||
-0.0716346997 -0.0248623028 0.0576721851 0.0001498662 -0.0118140625
|
||||
0.0197420259 0.0053437603 0.0075790769 -0.0065077805 0.0077539821
|
||||
0.0029264306 -0.0146793001 0.0583870910 0.0261708578 -0.0562271303
|
||||
-0.0189996014 -0.0885134322 0.0664038922 -0.0000292613 0.0023057747
|
||||
-0.0038538178 0.0070991014 0.0100665094 -0.0086442778 -0.0142410965
|
||||
-0.0053746855 0.0269580207 0.0261708578 0.0815158337 -0.0808638172
|
||||
0.0551277357 0.0772696500 -0.1744599080 0.0000429724 -0.0033880810
|
||||
0.0056612644 0.0063260971 0.0089710487 -0.0077033876 -0.0052696749
|
||||
-0.0019888004 0.0099748673 -0.0562271303 -0.0808638172 0.1665271640
|
||||
$hessian (projected)
|
||||
1 1 0.2719884494 0.0075828119 0.0758398892 -0.0809812644 -0.0102433235
|
||||
1 2 -0.0045683898 -0.0742733546 -0.0405211632 -0.0851757217 -0.0754431639
|
||||
1 3 0.0507087793 -0.0017726558 -0.0412906665 -0.0075271046 0.0156768780
|
||||
2 1 0.0075828119 0.4192191661 0.1125028006 -0.0162683320 -0.0243715226
|
||||
2 2 -0.0033420402 -0.0490975905 -0.0958859871 -0.1119265232 0.0690096137
|
||||
2 3 -0.2610445816 -0.0113648792 -0.0112265031 -0.0379170748 0.0141306421
|
||||
3 1 0.0758398892 0.1125028006 0.4505101670 -0.0178537246 -0.0031435151
|
||||
3 2 -0.0295190466 -0.0935666741 -0.1018116109 -0.2428932499 0.0057017943
|
||||
3 3 -0.0346640639 -0.0680335801 0.0298787151 0.0271163893 -0.1100642904
|
||||
4 1 -0.0809812644 -0.0162683320 -0.0178537246 0.1520215731 -0.0022890461
|
||||
4 2 -0.0046761048 -0.0226337483 0.0009676191 0.0048132092 -0.0283630007
|
||||
4 3 0.0272322162 0.0016259879 -0.0200435597 -0.0096424572 0.0160906323
|
||||
5 1 -0.0102433235 -0.0243715226 -0.0031435151 -0.0022890461 0.0243900515
|
||||
5 2 -0.0018725042 -0.0067481632 0.0041644874 0.0008849170 0.0285271672
|
||||
5 3 -0.0057231387 0.0001316871 -0.0092466343 0.0015401224 0.0039994152
|
||||
6 1 -0.0045683898 -0.0033420402 -0.0295190466 -0.0046761048 -0.0018725042
|
||||
6 2 0.0211227942 -0.0123626186 0.0003377791 0.0053813689 0.0025092627
|
||||
6 3 -0.0001115036 0.0059182653 0.0190978503 0.0049882689 -0.0029033817
|
||||
7 1 -0.0742733546 -0.0490975905 -0.0935666741 -0.0226337483 -0.0067481632
|
||||
7 2 -0.0123626186 0.0842488813 0.0425556060 0.0792675491 0.0086818013
|
||||
7 3 0.0149375211 0.0106530303 0.0039764203 -0.0016473734 0.0160087132
|
||||
8 1 -0.0405211632 -0.0958859871 -0.1018116109 0.0009676191 0.0041644874
|
||||
8 2 0.0003377791 0.0425556060 0.1238871195 0.1105736851 -0.0023061806
|
||||
8 3 -0.0356541252 -0.0276188443 -0.0006958814 0.0034885055 0.0185189910
|
||||
9 1 -0.0851757217 -0.1119265232 -0.2428932499 0.0048132092 0.0008849170
|
||||
9 2 0.0053813689 0.0792675491 0.1105736851 0.2508025144 0.0008383434
|
||||
9 3 -0.0011179334 0.0083647794 0.0002566200 0.0015858545 -0.0216554128
|
||||
10 1 -0.0754431639 0.0690096137 0.0057017943 -0.0283630007 0.0285271672
|
||||
10 2 0.0025092627 0.0086818013 -0.0023061806 0.0008383434 0.0861371501
|
||||
10 3 -0.0902248137 -0.0075676492 0.0089872133 -0.0050057866 -0.0014817512
|
||||
11 1 0.0507087793 -0.2610445816 -0.0346640639 0.0272322162 -0.0057231387
|
||||
11 2 -0.0001115036 0.0149375211 -0.0356541252 -0.0011179334 -0.0902248137
|
||||
11 3 0.3403893463 0.0063703621 -0.0026537029 -0.0379675009 0.0295231389
|
||||
12 1 -0.0017726558 -0.0113648792 -0.0680335801 0.0016259879 0.0001316871
|
||||
12 2 0.0059182653 0.0106530303 -0.0276188443 0.0083647794 -0.0075676492
|
||||
12 3 0.0063703621 0.0568586096 -0.0029387132 0.0324816743 -0.0031080742
|
||||
13 1 -0.0412906665 -0.0112265031 0.0298787151 -0.0200435597 -0.0092466343
|
||||
13 2 0.0190978503 0.0039764203 -0.0006958814 0.0002566200 0.0089872133
|
||||
13 3 -0.0026537029 -0.0029387132 0.0483705927 0.0238227217 -0.0462944722
|
||||
14 1 -0.0075271046 -0.0379170748 0.0271163893 -0.0096424572 0.0015401224
|
||||
14 2 0.0049882689 -0.0016473734 0.0034885055 0.0015858545 -0.0050057866
|
||||
14 3 -0.0379675009 0.0324816743 0.0238227217 0.0708559478 -0.0661721871
|
||||
15 1 0.0156768780 0.0141306421 -0.1100642904 0.0160906323 0.0039994152
|
||||
15 2 -0.0029033817 0.0160087132 0.0185189910 -0.0216554128 -0.0014817512
|
||||
15 3 0.0295231389 -0.0031080742 -0.0462944722 -0.0661721871 0.1377311592
|
||||
$end
|
||||
@ -0,0 +1,52 @@
|
||||
$ufftopology
|
||||
nxtnei12
|
||||
1 4
|
||||
2 3 4 5
|
||||
2 1
|
||||
1
|
||||
3 1
|
||||
1
|
||||
4 1
|
||||
1
|
||||
5 1
|
||||
1
|
||||
nxtnei13
|
||||
1 0
|
||||
2 3
|
||||
3 4 5
|
||||
3 3
|
||||
2 4 5
|
||||
4 3
|
||||
2 3 5
|
||||
5 3
|
||||
2 3 4
|
||||
nxtnei14
|
||||
1 0
|
||||
2 0
|
||||
3 0
|
||||
4 0
|
||||
5 0
|
||||
connectivity (= bond)
|
||||
4
|
||||
1 2 3.653651 1.000000
|
||||
1 3 2.096461 1.000000
|
||||
1 4 2.610694 1.000000
|
||||
1 5 3.359899 1.000000
|
||||
angle
|
||||
6
|
||||
2 1 3 9 109.47 1.00 2.00
|
||||
2 1 4 9 109.47 1.00 3.00
|
||||
2 1 5 9 109.47 1.00 4.00
|
||||
3 1 4 9 109.47 2.00 3.00
|
||||
3 1 5 9 109.47 2.00 4.00
|
||||
4 1 5 9 109.47 3.00 4.00
|
||||
torsion
|
||||
0
|
||||
inversion
|
||||
0
|
||||
nonbond
|
||||
0
|
||||
qpartial
|
||||
5
|
||||
0.67715 -0.10366 0.17015 -0.47839 -0.26524
|
||||
$end
|
||||
@ -0,0 +1,47 @@
|
||||
$vibrational normal modes
|
||||
1 1 0.0715516287 0.0293116554 -0.0221384571 0.3851010660 -0.0463573172
|
||||
1 2 0.2814536323 -0.0678261742 -0.1602166142 0.1389393254 -0.5132154808
|
||||
1 3 -0.3527323020 0.2248173294 0.0737652402 0.0391774862 -0.0282721197
|
||||
2 1 0.1929220049 -0.4038596087 0.1547669645 -0.0126716921 -0.1068162517
|
||||
2 2 -0.0245832339 0.2622495338 0.2378777145 -0.4047111124 -0.1189644957
|
||||
2 3 -0.1747729442 -0.7171054711 0.0295845852 -0.0511688926 -0.0396248515
|
||||
3 1 0.1788581453 -0.0399189585 -0.0619896266 0.1080530193 0.3276891665
|
||||
3 2 -0.2328095765 -0.2644527239 0.0102786043 -0.1984705390 -0.3004719599
|
||||
3 3 0.5967095457 -0.0649249364 -0.0235180211 0.0556684335 -0.0705756706
|
||||
4 1 0.0566831255 0.0332246765 -0.0126098599 0.4007678984 -0.0580536811
|
||||
4 2 0.2759654010 -0.2358063154 0.2141244670 -0.0775029727 0.0577549261
|
||||
4 3 0.0142671606 0.0038754785 0.0035577127 0.0006839097 0.0000388225
|
||||
5 1 0.0528639349 -0.0204886411 0.7988549461 0.0296447182 -0.0353029930
|
||||
5 2 -0.0397726064 -0.1163957182 -0.1111186170 0.0229521249 0.0134213159
|
||||
5 3 0.0043035411 0.0021784892 0.0008671360 0.0012073867 0.0000650300
|
||||
6 1 -0.1379546962 -0.0320401895 0.0202637567 0.4648110079 0.0388800907
|
||||
6 2 -0.3577054397 0.1730019428 -0.0091391658 0.0203311741 0.0156307777
|
||||
6 3 -0.0051672543 0.0010534347 0.0030069759 0.0002059565 0.0000961080
|
||||
7 1 -0.1128190136 0.1315434790 0.1813112235 0.5584996521 -0.1566328417
|
||||
7 2 0.2236272799 -0.1774489872 0.1052318864 0.1287512227 -0.7045591611
|
||||
7 3 -0.1852709561 -0.1135367355 -0.8590988023 -0.3503770433 0.3279940620
|
||||
8 1 0.5133408074 -0.5197219769 -0.0575263537 -0.0252926620 -0.3281212642
|
||||
8 2 -0.2260015213 0.3415226217 0.2516553237 -0.2187854686 0.0551793880
|
||||
8 3 -0.2553101427 -0.4185000988 -0.1814324034 0.8774624895 0.4646361948
|
||||
9 1 0.0741003244 -0.0165143787 -0.0256716083 0.0445573933 0.4967585408
|
||||
9 2 -0.0962477532 -0.2676015777 -0.1014065419 -0.3150877155 -0.3394509035
|
||||
9 3 0.5881112410 -0.1026084696 0.4708484564 -0.3139537237 0.8180356968
|
||||
10 1 0.1831299873 -0.2235344074 -0.4485442522 0.3543753100 -0.1032175892
|
||||
10 2 0.2800809911 -0.1102920389 -0.8319540979 0.0904916130 0.0900296815
|
||||
10 3 0.0563977561 -0.1447947356 -0.0094860727 -0.0077845634 0.0002109651
|
||||
11 1 0.2245520793 -0.4880661745 0.0132395326 -0.0219658727 -0.1231462947
|
||||
11 2 -0.0218889248 0.2684590373 0.0137369723 -0.4759185341 0.0260988676
|
||||
11 3 0.0083759874 0.4585846882 -0.0132546117 -0.0242083037 -0.0001845198
|
||||
12 1 0.6614856901 -0.1044806999 -0.2103390152 0.0231217712 0.0991028092
|
||||
12 2 -0.4919919763 -0.1774255801 0.2200172328 0.4494510449 0.0431886378
|
||||
12 3 -0.0775353968 0.0331170177 0.0010018164 -0.0282481575 0.0004008859
|
||||
13 1 0.2247794462 0.1931627342 0.2039075715 0.1443041436 0.2063201011
|
||||
13 2 0.3768947602 0.6186205043 0.0144879108 0.0754630282 0.0154831560
|
||||
13 3 0.0623903897 -0.0040811878 -0.0035013287 -0.0006812796 0.0000525268
|
||||
14 1 -0.2164371483 -0.4558539870 0.0945801530 -0.0186694369 0.1910792273
|
||||
14 2 0.2948008559 0.0199309007 0.1553479577 0.3466331311 -0.0055013517
|
||||
14 3 0.0522818094 0.0041926125 0.0002836988 0.0026395326 0.0001666935
|
||||
15 1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.6158302878
|
||||
15 2 0.0000000000 -0.1976558940 -0.0979019238 -0.2104768608 0.0530735137
|
||||
15 3 -0.1656843635 0.0047922642 -0.0127334777 0.0047394029 0.0002212348
|
||||
$end
|
||||
@ -0,0 +1,19 @@
|
||||
$vibrational spectrum
|
||||
# mode symmetry wave number IR intensity selection rules
|
||||
# cm**(-1) km/mol IR RAMAN
|
||||
1 -0.00 0.00000 - -
|
||||
2 -0.00 0.00000 - -
|
||||
3 -0.00 0.00000 - -
|
||||
4 0.00 0.00000 - -
|
||||
5 0.00 0.00000 - -
|
||||
6 0.00 0.00000 - -
|
||||
7 a 215.14 0.06196 YES YES
|
||||
8 a 304.68 0.37662 YES YES
|
||||
9 a 416.89 0.67918 YES YES
|
||||
10 a 636.36 69.79477 YES YES
|
||||
11 a 742.67 197.92472 YES YES
|
||||
12 a 1078.70 195.71803 YES YES
|
||||
13 a 1211.75 66.84451 YES YES
|
||||
14 a 1322.00 12.56937 YES YES
|
||||
15 a 3134.21 1.03866 YES YES
|
||||
$end
|
||||
@ -0,0 +1,15 @@
|
||||
Wellenzahl [1/cm]; Frequenz [1/s]; Vibrational Temperature [K]; Entropie Sv [J/mol*K]; Moment of Inertia; Average Moment of Inertia; Entropie Sr [J/mol*K]; Gewichtung; Entropie S [J/mol*K]
|
||||
215.14;6449734941412.0;309.54048764393895;8.366311094436622;1.301161988517841e-48;1.3011450585129243e-48;8.760165017463283;0.9554033631583885;8.383875654810485
|
||||
304.68;9134076610344.0;438.36941422029986;5.820122152141128;9.187737633245646e-49;9.1876532194984e-49;7.313585542027095;0.9885286776137088;5.837254152158633
|
||||
416.89;12498047781562.0;599.8156265403072;3.7764071372667947;6.7147686490375955e-49;6.71472356122234e-49;6.01006115725754;0.9967002680340937;3.783777596837333
|
||||
636.36;19077592857288.0;915.5860589248722;1.636643688584504;4.398956411618083e-49;4.3989370608856956e-49;4.251814009033328;0.9993905701045747;1.6382374515594145
|
||||
742.67;22264686478286.0;1068.5434319909089;1.0851612101647725;3.769264817613857e-49;3.769250610310143e-49;3.609581002339069;0.9996713953223995;1.0859907463167082
|
||||
1078.7;32338612444460.004;1552.0187971623918;0.28450271274999733;2.595086587649284e-49;2.5950798531923636e-49;2.0578671683392735;0.9999261474984968;0.2846336801511194
|
||||
1211.75;36327351098150.0;1743.4493162710003;0.16480449726901675;2.310146401565738e-49;2.3101410648016702e-49;1.5743480657881153;0.9999536203204648;0.16486987144801563
|
||||
1322.0;39632562947600.0;1902.0755074151125;0.10421474498616595;2.1174885794987014e-49;2.117484095750311e-49;1.212338849657228;0.9999672614107623;0.10425102340605316
|
||||
3134.21;93961251978818.0;4509.458453930045;3.6200087233553476e-05;8.931500767648893e-50;8.931492790485423e-50;-2.37628598302261;0.9999989636959815;3.373749500597726e-05
|
||||
************************************************************************************************************
|
||||
S(harmonic): 8.089249261147677e-06 au/K 5.0760524468657335 cal/mol*K 21.23820343768623 J/mol*K
|
||||
S(Grimme): 8.106282485380563e-06 au/K 5.086740897271215 cal/mol*K 21.282923914182764 J/mol*K
|
||||
S(G)-S(h): 1.7033224232886027e-08 au/K 0.01068845040548138 cal/mol*K 0.044720476496534094 J/mol*K
|
||||
************************************************************************************************************
|
||||
@ -0,0 +1,24 @@
|
||||
CONVERGENCY CRITERIA FULFILLED IN CYCLE 5
|
||||
|
||||
energy change : actual value = 0.4800E-07 threshold = 0.1000E-05
|
||||
geom. gradient : actual value = 0.8258E-04 threshold = 0.1000E-02
|
||||
|
||||
Job ended at Di 5. Mai 17:10:10 CEST 2015
|
||||
on machine akhaberhauer
|
||||
by user sascha
|
||||
in directory /home/sascha/test3
|
||||
|
||||
job.start file had been created with details about the job type:
|
||||
|
||||
Di 5. Mai 16:46:48 CEST 2015
|
||||
jobex WAS CALLED AS: jobex
|
||||
AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED
|
||||
CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3)
|
||||
PROCEDURE WILL START WITH A dscf like STEP
|
||||
LOAD MODULES WILL BE TAKEN FROM DIRECTORY /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp
|
||||
DSCF = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/dscf
|
||||
GRAD = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/grad
|
||||
STATPT = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/statpt
|
||||
|
||||
@ -0,0 +1 @@
|
||||
stop file found, stopped optimization on user request
|
||||
File diff suppressed because it is too large
Load Diff
@ -0,0 +1,107 @@
|
||||
$basis
|
||||
*
|
||||
c sto-3g hondo
|
||||
# c (6s3p) / [2s1p] {33/3}
|
||||
*
|
||||
3 s
|
||||
71.616837000 0.15432897000
|
||||
13.045096000 0.53532814000
|
||||
3.5305122000 0.44463454000
|
||||
3 s
|
||||
2.9412494000 -0.99967229000E-01
|
||||
0.68348310000 0.39951283000
|
||||
0.22228992000 0.70011547000
|
||||
3 p
|
||||
2.9412494000 0.15591628000
|
||||
0.68348310000 0.60768372000
|
||||
0.22228992000 0.39195739000
|
||||
*
|
||||
h sto-3g hondo
|
||||
# h (3s) / [1s] {3}
|
||||
*
|
||||
3 s
|
||||
3.4252510000 0.15432897000
|
||||
0.62391374000 0.53532814000
|
||||
0.16885541000 0.44463454000
|
||||
*
|
||||
n sto-3g hondo
|
||||
# n (6s3p) / [2s1p] {33/3}
|
||||
*
|
||||
3 s
|
||||
99.106169000 0.15432897000
|
||||
18.052312000 0.53532814000
|
||||
4.8856602000 0.44463454000
|
||||
3 s
|
||||
3.7804559000 -0.99967229000E-01
|
||||
0.87849664000 0.39951283000
|
||||
0.28571437000 0.70011547000
|
||||
3 p
|
||||
3.7804559000 0.15591628000
|
||||
0.87849664000 0.60768372000
|
||||
0.28571437000 0.39195739000
|
||||
*
|
||||
o sto-3g hondo
|
||||
# o (6s3p) / [2s1p] {33/3}
|
||||
*
|
||||
3 s
|
||||
130.70932000 0.15432897000
|
||||
23.808866000 0.53532814000
|
||||
6.4436083000 0.44463454000
|
||||
3 s
|
||||
5.0331513000 -0.99967229000E-01
|
||||
1.1695961000 0.39951283000
|
||||
0.38038896000 0.70011547000
|
||||
3 p
|
||||
5.0331513000 0.15591628000
|
||||
1.1695961000 0.60768372000
|
||||
0.38038896000 0.39195739000
|
||||
*
|
||||
cl sto-3g hondo
|
||||
# cl (9s6p) / [3s2p] {333/33}
|
||||
*
|
||||
3 s
|
||||
601.34561000 0.15432897000
|
||||
109.53585000 0.53532814000
|
||||
29.644677000 0.44463454000
|
||||
3 s
|
||||
38.960419000 -0.99967229000E-01
|
||||
9.0535635000 0.39951283000
|
||||
2.9444998000 0.70011547000
|
||||
3 p
|
||||
38.960419000 0.15591628000
|
||||
9.0535635000 0.60768372000
|
||||
2.9444998000 0.39195739000
|
||||
3 s
|
||||
2.1293865000 -0.21962037000
|
||||
0.59409343000 0.22559543000
|
||||
0.23252414000 0.90039843000
|
||||
3 p
|
||||
2.1293865000 0.10587604000E-01
|
||||
0.59409343000 0.59516701000
|
||||
0.23252414000 0.46200101000
|
||||
*
|
||||
s sto-3g hondo
|
||||
# s (9s6p) / [3s2p] {333/33}
|
||||
*
|
||||
3 s
|
||||
533.12574000 0.15432897000
|
||||
97.109518000 0.53532814000
|
||||
26.281625000 0.44463454000
|
||||
3 s
|
||||
33.329752000 -0.99967229000E-01
|
||||
7.7451175000 0.39951283000
|
||||
2.5189526000 0.70011547000
|
||||
3 p
|
||||
33.329752000 0.15591628000
|
||||
7.7451175000 0.60768372000
|
||||
2.5189526000 0.39195739000
|
||||
3 s
|
||||
2.0291943000 -0.21962037000
|
||||
0.56614005000 0.22559543000
|
||||
0.22158338000 0.90039843000
|
||||
3 p
|
||||
2.0291943000 0.10587604000E-01
|
||||
0.56614005000 0.59516701000
|
||||
0.22158338000 0.46200101000
|
||||
*
|
||||
$end
|
||||
@ -0,0 +1,196 @@
|
||||
$title
|
||||
$operating system unix
|
||||
$rpacor 2000
|
||||
$maxcore 2000
|
||||
$symmetry c1
|
||||
$uff
|
||||
1000 1 0 ! maxcycle,modus,nqeq
|
||||
111111 ! iterm
|
||||
0.10D-07 0.10D-04 ! econv,gconv
|
||||
0.00 1.10 ! qtot,dfac
|
||||
0.50D-01 0.10D+05 0.30 ! epssteep,epssearch,dqmax
|
||||
25 0.10 0.00 ! mxls,dhls,ahls
|
||||
1.00 0.00 0.00 ! alpha,beta,gamma
|
||||
F F F ! transform,lnumhess,lmd
|
||||
$uffhessian file=uffhessian0-0
|
||||
$ufftopology file=ufftopology
|
||||
$coord file=coord
|
||||
$forceinit on
|
||||
diag=default
|
||||
$hessian file=uffhessian0-0
|
||||
$redundant file=coord
|
||||
$user-defined bonds file=coord
|
||||
$atoms
|
||||
c 1,3,5-6,8,11,15,19,21,25,29,31,33-34,36,39,43,47,49,53,57,59,61-62,64,67,71 \
|
||||
75,77,81,85-88,90,92-93,95,97,100-103,105,107-108,110,112-115,117,119-120, \
|
||||
122,124-129,131,133,145 \
|
||||
basis =c sto-3g hondo
|
||||
h 2,9-10,12-14,18,20,22-24,26-28,30,37-38,40-42,46,48,50-52,54-56,58,65-66, \
|
||||
68-70,74,76,78-80,82-84,89,91,94,96,98-99,104,106,109,111,116,118,121,123, \
|
||||
130,132,134-138,146 \
|
||||
basis =h sto-3g hondo
|
||||
n 4,7,17,32,35,45,60,63,73 \
|
||||
basis =n sto-3g hondo
|
||||
o 16,44,72 \
|
||||
basis =o sto-3g hondo
|
||||
cl 139-141 \
|
||||
basis =cl sto-3g hondo
|
||||
s 142-144 \
|
||||
basis =s sto-3g hondo
|
||||
$basis file=basis
|
||||
$rundimensions
|
||||
dim(fock,dens)=124515
|
||||
natoms=146
|
||||
nshell=322
|
||||
nbf(CAO)=498
|
||||
nbf(AO)=498
|
||||
dim(trafo[SAO<-->AO/CAO])=498
|
||||
rhfshells=1
|
||||
$scfmo file=mos
|
||||
$scfiterlimit 30
|
||||
$scfconv 7
|
||||
$thize 0.10000000E-04
|
||||
$thime 5
|
||||
$scfdamp start=0.300 step=0.050 min=0.100
|
||||
$scfdump
|
||||
$scfintunit
|
||||
unit=30 size=0 file=twoint
|
||||
$scfdiis
|
||||
$scforbitalshift automatic=.1
|
||||
$drvopt
|
||||
cartesian on
|
||||
basis off
|
||||
global off
|
||||
hessian on
|
||||
dipole on
|
||||
nuclear polarizability
|
||||
$interconversion off
|
||||
qconv=1.d-7
|
||||
maxiter=25
|
||||
$optimize
|
||||
internal on
|
||||
redundant on
|
||||
cartesian off
|
||||
global off
|
||||
basis off logarithm
|
||||
$coordinateupdate
|
||||
dqmax=0.3
|
||||
interpolate on
|
||||
statistics 5
|
||||
$forceupdate
|
||||
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
|
||||
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
|
||||
$energy file=energy
|
||||
$grad file=gradient
|
||||
$forceapprox file=forceapprox
|
||||
$lock off
|
||||
$last step force
|
||||
$last SCF energy change = -.59485501E-07
|
||||
$charge from dscf
|
||||
-0.000 (not to be modified here)
|
||||
$dipole from force
|
||||
x 2.32805806016967 y -0.70464202235326 z 1.18273667157625 a.u.
|
||||
| dipole | = 6.8746378218 debye
|
||||
$dipgrad file=dipgrad
|
||||
$hessian (projected) file=hessian
|
||||
$vibrational normal modes file=vib_normal_modes
|
||||
$vibrational reduced masses
|
||||
7.2628393127 6.9493866386 7.5898999225 7.9333006831 6.8176520773
|
||||
8.8345794071 7.4380310324 7.4397980723 10.8172149752 10.6918923026
|
||||
6.6354227053 5.3753139301 5.7629873741 5.7732647624 8.7886753409
|
||||
8.0277756083 7.8926590800 7.9158350537 7.7475389333 7.7182411709
|
||||
6.3333818365 5.1647904433 5.1762274028 4.7798916942 3.3631792105
|
||||
3.3547798251 3.0609893557 7.8910643001 7.9724761941 22.3453003411
|
||||
4.1744210097 4.1747490541 5.2637911683 5.4551190115 5.4545970626
|
||||
3.6990005530 4.5519695259 4.5498605481 5.2742844389 5.2780805710
|
||||
6.7250651296 5.2058538158 5.3820797034 5.3955427731 3.1594965490
|
||||
1.9617368800 1.4173197021 1.4253117635 4.5614052514 4.5581623474
|
||||
3.9272612433 3.2391880030 3.2211008927 3.0469577546 2.8971344554
|
||||
4.1684359354 4.1593686386 1.6647728061 1.0764362330 1.0761563924
|
||||
1.9828144687 4.0396440461 4.0415334229 3.2818682441 3.2737237711
|
||||
3.4710387350 1.3492358512 1.3496301313 1.4150423052 2.7634103396
|
||||
3.4128447652 3.4224950694 18.0576074592 18.0541403538 2.9325544658
|
||||
2.9353183218 3.8088636952 3.2464990408 3.2383608623 3.1109355688
|
||||
5.0029846062 3.6519611321 3.6530449578 3.9159400006 3.9181578176
|
||||
3.0606848781 2.5949992541 2.5937753396 4.5179366162 4.5963554948
|
||||
4.5982095314 4.8259654156 4.9226922558 4.9217061179 3.3530397877
|
||||
3.3514162837 18.2705346560 3.3088075746 3.3597964966 3.0418801843
|
||||
3.0410774586 3.3062967882 4.3441809934 4.3428416686 4.1973682234
|
||||
4.6311370375 4.0260528030 4.0267775886 3.9561477342 3.9544347321
|
||||
3.5609493289 3.1088609118 4.5444397001 4.5431117430 3.7037542243
|
||||
3.7046645606 3.7233606246 4.8211102963 4.3940963197 4.3914535242
|
||||
4.8778282063 4.8761605397 4.9432421114 5.0859605449 5.0858377524
|
||||
4.6431794583 4.6445210957 5.4979358343 3.6332515630 3.6319269283
|
||||
3.1737908726 3.6812095191 3.1540329044 3.1648453304 4.7642788267
|
||||
4.7645110706 4.4802729804 2.7509563361 2.7486652858 2.3882331123
|
||||
4.3826300850 4.3905448984 5.4013092171 3.7940714659 5.1125415811
|
||||
5.1130801024 8.0986468428 5.7657256925 6.5389172031 6.5545666689
|
||||
7.8423980612 7.5477593247 7.5451337926 5.5946302217 5.6674273214
|
||||
5.6674946183 4.2518417362 6.3998073415 8.7977001985 8.7966595189
|
||||
4.7944384376 4.7806778851 5.8143694171 4.3018096168 4.2969219443
|
||||
2.5909085795 4.6730405908 4.6768696046 4.0889008853 3.8151902571
|
||||
3.8163017444 4.3280591669 4.4721362665 4.4706549961 3.5781895140
|
||||
1.6800769129 1.4274142585 1.4277912496 2.7094116998 2.5137497494
|
||||
2.5144836623 5.6724387750 5.6712764457 1.7220751660 2.1492688676
|
||||
2.7568844891 2.7581527617 1.5180521195 1.5160548063 1.4906691518
|
||||
1.8388486950 1.8370436055 1.8605978524 1.7801002645 1.7790856772
|
||||
2.2233667087 1.8816255246 1.8793037097 1.1776646083 1.1591336562
|
||||
1.1592906153 1.8761444998 1.8760267101 1.8216001314 2.4589967446
|
||||
2.0215349183 2.0217577508 1.7746827232 1.7421335669 1.7422008726
|
||||
2.2744437195 2.2736436972 1.4146020087 1.4161448015 1.4160440754
|
||||
4.2735230835 1.3266770842 1.3266923250 1.3254956309 2.6927543548
|
||||
2.7070817622 2.7074810606 3.6647367407 2.2794290523 2.2795773080
|
||||
2.1210759075 3.5074578033 3.6410137591 3.6415944743 1.4174198324
|
||||
1.4174124926 1.4175349477 3.9027167974 3.9025351730 3.9175480183
|
||||
2.7862090402 2.7864833586 2.6724262595 2.2692006162 2.2683203408
|
||||
2.3229303522 1.7009591048 1.6496775443 1.6495628425 1.9500941791
|
||||
1.9504650307 1.9104898350 1.9932163665 1.9936104231 2.0674532425
|
||||
1.4741207097 1.4744597754 1.6363881842 2.4878396601 1.4438403654
|
||||
1.4435902824 3.0956662430 3.0938815078 4.0636406179 1.3812720243
|
||||
1.3831784446 2.4150393621 2.4081387480 1.6279807415 1.6251447903
|
||||
1.5961133971 1.3127210636 1.1630921909 1.1630416391 1.3979744975
|
||||
1.3977862713 1.3615218611 2.6024926154 2.6038557956 2.4838516921
|
||||
1.5220482159 1.5227422968 1.4580899770 1.6266905853 1.6266195323
|
||||
1.5899203077 1.7058161152 1.6324662791 1.6319444433 1.6893732342
|
||||
1.7075555039 3.0132673925 1.9040506296 1.9079605054 2.4942485926
|
||||
2.4891998636 1.7958554875 1.7836406815 1.7844398325 1.8641387518
|
||||
1.8389599410 1.8367473430 1.4612008542 1.4974432113 1.4986430214
|
||||
2.3330324339 2.3029254279 2.3026797612 2.2580852414 2.1916071602
|
||||
2.0876569831 2.0884084854 2.0410038497 2.0395394142 1.9566290552
|
||||
1.8831556055 3.6631802753 3.6914126031 3.4987075322 1.8143947347
|
||||
1.8140992425 1.4009760634 1.4009708280 1.4014205001 1.4000381233
|
||||
1.3279572881 1.3279723173 3.4201185227 3.4195736700 1.9468026750
|
||||
2.0270562014 2.0274632701 3.1879727795 3.1465471893 3.1464350134
|
||||
1.1202096636 1.1202913675 1.1204316381 2.6755582249 2.4896127758
|
||||
2.4864777243 1.0944477162 1.0942413700 1.0942302657 1.2529568564
|
||||
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0.13536608800040D+00 0.54766863966746D-01 0.15541053790936D+00
|
||||
-.59489708100400D-01 -.46384065157560D-01 -.49259231487158D-01
|
||||
-.14022239529318D+00 0.21905549638583D-01 0.13495936149280D+00
|
||||
-.16642861280846D+00 0.10627977901660D+00 0.30801997610545D+00
|
||||
-.12334027115325D+00 0.81947038053559D-02 -.24828656683294D-01
|
||||
0.18729675525283D-01 -.25151641030042D+00 -.17037064432837D+00
|
||||
0.44756553043195D-01 -.10700619980334D+00 -.16932103176324D+00
|
||||
-.15118278552372D+00 -.25700221994003D-01 0.10246938566245D+00
|
||||
0.57053465160190D-01 -.96126001556580D-01 0.85305633959606D-02
|
||||
0.11400614928872D+00 0.52667761957788D-01 -.29707048934469D+00
|
||||
0.29493831028386D-02 0.23950913910963D-01 0.63186896556818D-02
|
||||
0.88494214578957D-01 0.36152434173865D+00 0.17287654189306D+00
|
||||
-.32208337385080D-01 0.39497187304429D-01 -.94175442469825D-01
|
||||
0.56283282105567D-01 -.78748151224437D-02 -.10239218578221D-01
|
||||
-.24473655281548D-01 0.47679522767030D-01 -.79792966878196D-02
|
||||
-.91002155686707D-02 -.42449358321457D-02 0.65905447608880D-01
|
||||
0.69277412085785D-01 0.22766673134982D+00 -.15734315867980D+00
|
||||
0.13061600326662D+00 0.54834066098700D-01 -.11112689653687D+00
|
||||
-.77311662687247D-01 -.19815242363869D+00 0.14624062891491D+00
|
||||
0.51725494124169D-01 0.98790806432605D-02 0.47684482852943D-02
|
||||
0.15703121922128D-01 0.59737211502840D-01 -.80416427267974D-02
|
||||
0.16533101406439D-01 -.18973451364076D-01 0.58587795144704D-01
|
||||
-.13476387688105D+00 -.10744907492181D+00 0.16602992756572D-01
|
||||
-.99509573593502D-01 -.28474731469240D+00 0.24158531441536D-01
|
||||
-.39063489265527D-02 0.11625462322658D+00 -.12495151082816D+00
|
||||
0.66150535283211D-01 -.17590345328518D-02 0.10856912369687D-01
|
||||
0.41230038406685D-02 0.60064300906456D-01 0.19823800861391D-01
|
||||
-.49954109484292D-02 0.17204327814444D-01 0.44062555799121D-01
|
||||
0.68209207472607D-02 0.27584242440418D-01 -.87203347332968D-02
|
||||
0.41706849633843D-01 -.77985205078256D-01 0.34844046999590D-01
|
||||
-.60241311000841D-02 0.58764525358392D-01 -.30351300777440D-01
|
||||
-.14157218334624D-01 -.98613743742038D-02 0.71344986716296D-03
|
||||
-.35520818572576D-01 -.41511253488867D-01 0.42204855002591D-01
|
||||
0.14158916024333D-01 0.69835512090422D-01 -.17091418579960D-01
|
||||
-.62936527312613D-02 -.26057662909326D-01 -.40700385809367D-01
|
||||
0.10560155452635D-02 -.64098340220707D-01 -.41629358806002D-01
|
||||
-.11607993854892D-01 -.45527455073411D-01 -.24261315395501D-02
|
||||
-.18685935305020D-01 -.40674408566125D-01 -.48614109235692D-01
|
||||
-.33100658512810D-01 -.14504803114885D-01 -.44382349845314D-01
|
||||
-.40667841048002D-01 -.18741303188883D-01 -.68222560666251D-01
|
||||
-.20124098914078D+00 -.46536433543031D-01 0.40396421833462D-01
|
||||
-.66606140121326D-02 -.25204201875468D+00 -.67347937202436D-01
|
||||
0.10627705759372D+00 -.30132645759606D-01 -.41232834032429D+00
|
||||
-.17413337227538D+00 0.21333773378906D-02 0.30802514326548D-01
|
||||
-.14997342108818D-01 -.42682076133966D+00 -.95521830504415D-01
|
||||
0.39482334030972D-01 -.12347857269065D-01 -.26475559562191D+00
|
||||
-.26659612843075D+00 -.12112645752976D+00 0.10921068549836D+00
|
||||
-.56815674370915D-01 -.33257079835233D+00 0.14851306287442D-01
|
||||
0.86599242263558D-01 0.66375875413247D-01 -.26673674609003D+00
|
||||
-.29897616899438D+00 -.39381820335889D-01 0.53675218864765D-01
|
||||
0.71641813900108D-01 -.63120015640100D-01 0.10081880708130D+00
|
||||
-.66020982866792D-01 0.92209247366878D-01 -.97127392220371D-01
|
||||
-.21885546659079D+00 0.34474247965753D-01 -.15713162154935D+00
|
||||
0.72132227868281D-01 -.21128030831625D-01 -.30497686722393D-01
|
||||
-.69990598594500D-02 -.83032982621743D-01 -.21937351572980D+00
|
||||
-.17094698957882D+00 0.12486255742566D+00 -.11223180413308D+00
|
||||
-.11208578137426D-01 -.22497673854881D+00 -.19122377919712D-01
|
||||
-.13488022511275D+00 0.68569677474379D-01 -.63406256112226D-01
|
||||
0.54724039288036D+00 0.20081146865807D+00 -.24398166859731D+00
|
||||
0.11712262900745D+00 0.10291207480981D+01 0.16351484778368D+00
|
||||
-.29389510824031D+00 -.19737906822815D-02 0.94079864789853D+00
|
||||
0.71061684129451D-01 -.38548586579135D-01 0.73775539861301D-01
|
||||
-.46010914231848D-01 -.57386969531994D-01 -.14142111340854D-01
|
||||
0.69288201032340D-01 -.28922909419252D-01 -.33682389897684D-01
|
||||
$end
|
||||
@ -0,0 +1,82 @@
|
||||
$energy SCF SCFKIN SCFPOT
|
||||
1 -5679.424654107 5613.178932317 -11292.60358642
|
||||
2 -5679.520015420 5612.724895424 -11292.24491084
|
||||
3 -5679.672734720 5612.145994741 -11291.81872946
|
||||
4 -5679.776115066 5611.817974367 -11291.59408943
|
||||
5 -5679.833011837 5611.602749973 -11291.43576181
|
||||
6 -5679.858272254 5611.402024489 -11291.26029674
|
||||
7 -5679.871370932 5611.326861699 -11291.19823263
|
||||
8 -5679.880611748 5611.297975273 -11291.17858702
|
||||
9 -5679.887977451 5611.297894442 -11291.18587189
|
||||
10 -5679.893973946 5611.292441328 -11291.18641527
|
||||
11 -5679.898563054 5611.275532399 -11291.17409545
|
||||
12 -5679.901939978 5611.273758829 -11291.17569881
|
||||
13 -5679.895513013 5611.448356114 -11291.34386913
|
||||
14 -5679.899011351 5611.371731081 -11291.27074243
|
||||
15 -5679.902738366 5611.270256055 -11291.17299442
|
||||
16 -5679.905434053 5611.255887875 -11291.16132193
|
||||
17 -5679.906687708 5611.228975563 -11291.13566327
|
||||
18 -5679.908246931 5611.216830118 -11291.12507705
|
||||
19 -5679.908631269 5611.231252481 -11291.13988375
|
||||
20 -5679.909382978 5611.245130374 -11291.15451335
|
||||
21 -5679.909676466 5611.232970427 -11291.14264689
|
||||
22 -5679.910289636 5611.233826676 -11291.14411631
|
||||
23 -5679.910408807 5611.237480125 -11291.14788893
|
||||
24 -5679.910996478 5611.237984468 -11291.14898095
|
||||
25 -5679.911453220 5611.232326036 -11291.14377926
|
||||
26 -5679.912118583 5611.237288439 -11291.14940702
|
||||
27 -5679.912807928 5611.241366459 -11291.15417439
|
||||
28 -5679.913586654 5611.244587593 -11291.15817425
|
||||
29 -5679.914420683 5611.246397746 -11291.16081843
|
||||
30 -5679.915235943 5611.244572995 -11291.15980894
|
||||
31 -5679.916099584 5611.246094871 -11291.16219446
|
||||
32 -5679.916894995 5611.254457395 -11291.17135239
|
||||
33 -5679.917533402 5611.259140337 -11291.17667374
|
||||
34 -5679.918072161 5611.263000820 -11291.18107298
|
||||
35 -5679.918464420 5611.272734476 -11291.19119890
|
||||
36 -5679.918717947 5611.280051987 -11291.19876993
|
||||
37 -5679.918819691 5611.275078435 -11291.19389813
|
||||
38 -5679.918867330 5611.275466584 -11291.19433391
|
||||
39 -5679.918925058 5611.281963944 -11291.20088900
|
||||
40 -5679.919043234 5611.278692973 -11291.19773621
|
||||
41 -5679.919223236 5611.281098541 -11291.20032178
|
||||
42 -5679.919457515 5611.286684295 -11291.20614181
|
||||
43 -5679.919869114 5611.301002810 -11291.22087192
|
||||
44 -5679.920478849 5611.308392381 -11291.22887123
|
||||
45 -5679.921066813 5611.316207288 -11291.23727410
|
||||
46 -5679.921910286 5611.310943802 -11291.23285409
|
||||
47 -5679.922658936 5611.291067709 -11291.21372665
|
||||
48 -5679.923178356 5611.284065150 -11291.20724351
|
||||
49 -5679.923390957 5611.281572608 -11291.20496356
|
||||
50 -5679.923469100 5611.281074254 -11291.20454335
|
||||
51 -5679.923498782 5611.283800768 -11291.20729955
|
||||
52 -5679.923507831 5611.284714106 -11291.20822194
|
||||
53 -5679.923513222 5611.283650192 -11291.20716341
|
||||
54 -5679.923517354 5611.282534962 -11291.20605232
|
||||
55 -5679.923518996 5611.282138794 -11291.20565779
|
||||
56 -5679.923519357 5611.282391708 -11291.20591106
|
||||
57 -5679.923520031 5611.282709614 -11291.20622965
|
||||
58 -5679.923520152 5611.283122912 -11291.20664306
|
||||
59 -5679.923520255 5611.283341456 -11291.20686171
|
||||
60 -5679.923521010 5611.283543746 -11291.20706476
|
||||
61 -5679.923521773 5611.283450510 -11291.20697228
|
||||
62 -5679.923522689 5611.283101293 -11291.20662398
|
||||
63 -5679.923524176 5611.282891312 -11291.20641549
|
||||
64 -5679.923525775 5611.282487835 -11291.20601361
|
||||
65 -5679.923528717 5611.282482941 -11291.20601166
|
||||
66 -5679.923532540 5611.282660982 -11291.20619352
|
||||
67 -5679.923535464 5611.283120766 -11291.20665623
|
||||
68 -5679.923542108 5611.283930816 -11291.20747292
|
||||
69 -5679.923545424 5611.284096933 -11291.20764236
|
||||
70 -5679.923549174 5611.283755028 -11291.20730420
|
||||
71 -5679.923550672 5611.283220776 -11291.20677145
|
||||
72 -5679.923551098 5611.283020557 -11291.20657166
|
||||
73 -5679.923550836 5611.282941899 -11291.20649274
|
||||
74 -5679.923550704 5611.282914276 -11291.20646498
|
||||
75 -5679.923550705 5611.282914340 -11291.20646504
|
||||
76 -5679.923550753 5611.282986211 -11291.20653696
|
||||
77 -5679.923550881 5611.282975675 -11291.20652656
|
||||
78 -5679.923550993 5611.282946880 -11291.20649787
|
||||
79 -5679.923550945 5611.282915552 -11291.20646650
|
||||
80 -5679.923551004 5611.282890448 -11291.20644145
|
||||
$end
|
||||
@ -0,0 +1,195 @@
|
||||
$title
|
||||
$operating system unix
|
||||
$symmetry c1
|
||||
$uff
|
||||
1000 1 0 ! maxcycle,modus,nqeq
|
||||
111111 ! iterm
|
||||
0.10D-07 0.10D-04 ! econv,gconv
|
||||
0.00 1.10 ! qtot,dfac
|
||||
0.50D-01 0.10D+05 0.30 ! epssteep,epssearch,dqmax
|
||||
25 0.10 0.00 ! mxls,dhls,ahls
|
||||
1.00 0.00 0.00 ! alpha,beta,gamma
|
||||
F F F ! transform,lnumhess,lmd
|
||||
$uffhessian file=uffhessian0-0
|
||||
$ufftopology file=ufftopology
|
||||
$coord file=coord
|
||||
$forceinit on
|
||||
diag=default
|
||||
$hessian file=uffhessian0-0
|
||||
$redundant file=coord
|
||||
$user-defined bonds file=coord
|
||||
$atoms
|
||||
c 1,3,5-6,8,11,15,19,21,25,29,31,33-34,36,39,43,47,49,53,57,59,61-62,64,67,71 \
|
||||
75,77,81,85-88,90,92-93,95,97,100-103,105,107-108,110,112-115,117,119-120, \
|
||||
122,124-129,131,133,145 \
|
||||
basis =c sto-3g hondo
|
||||
h 2,9-10,12-14,18,20,22-24,26-28,30,37-38,40-42,46,48,50-52,54-56,58,65-66, \
|
||||
68-70,74,76,78-80,82-84,89,91,94,96,98-99,104,106,109,111,116,118,121,123, \
|
||||
130,132,134-138,146 \
|
||||
basis =h sto-3g hondo
|
||||
n 4,7,17,32,35,45,60,63,73 \
|
||||
basis =n sto-3g hondo
|
||||
o 16,44,72 \
|
||||
basis =o sto-3g hondo
|
||||
cl 139-141 \
|
||||
basis =cl sto-3g hondo
|
||||
s 142-144 \
|
||||
basis =s sto-3g hondo
|
||||
$basis file=basis
|
||||
$rundimensions
|
||||
dim(fock,dens)=124515
|
||||
natoms=146
|
||||
nshell=322
|
||||
nbf(CAO)=498
|
||||
nbf(AO)=498
|
||||
dim(trafo[SAO<-->AO/CAO])=498
|
||||
rhfshells=1
|
||||
$scfmo file=mos
|
||||
$scfiterlimit 30
|
||||
$scfconv 7
|
||||
$thize 0.10000000E-04
|
||||
$thime 5
|
||||
$scfdamp start=0.300 step=0.050 min=0.100
|
||||
$scfdump
|
||||
$scfintunit
|
||||
unit=30 size=0 file=twoint
|
||||
$scfdiis
|
||||
$scforbitalshift automatic=.1
|
||||
$drvopt
|
||||
cartesian on
|
||||
basis off
|
||||
global off
|
||||
hessian on
|
||||
dipole on
|
||||
nuclear polarizability
|
||||
$interconversion off
|
||||
qconv=1.d-7
|
||||
maxiter=25
|
||||
$optimize
|
||||
internal on
|
||||
redundant on
|
||||
cartesian off
|
||||
global off
|
||||
basis off logarithm
|
||||
$coordinateupdate
|
||||
dqmax=0.3
|
||||
interpolate on
|
||||
statistics 5
|
||||
$forceupdate
|
||||
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
|
||||
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
|
||||
$energy file=energy
|
||||
$grad file=gradient
|
||||
$forceapprox file=forceapprox
|
||||
$lock off
|
||||
$actual step force
|
||||
$last SCF energy change = -.59485501E-07
|
||||
$charge from dscf
|
||||
-0.000 (not to be modified here)
|
||||
$dipole from dscf
|
||||
x 2.32805805999442 y -0.70464202229411 z 1.18273667148232 a.u.
|
||||
| dipole | = 6.8746378213 debye
|
||||
$dipgrad file=dipgrad
|
||||
$hessian (projected) file=hessian
|
||||
$vibrational normal modes file=vib_normal_modes
|
||||
$vibrational reduced masses
|
||||
5.0531498248 5.0575026274 5.0342224875 6.3809881037 8.7250022721
|
||||
8.3244954413 24.3853460735 11.5603874369 9.3314061721 7.1249917571
|
||||
7.6375336434 6.4032949015 8.7651165721 7.4152228196 6.7613958173
|
||||
8.5731246941 7.0911748686 6.7361246747 9.4931247059 9.2226636104
|
||||
10.3011133226 12.0505375533 11.0185961183 10.7537825314 5.9187007202
|
||||
6.6014973046 5.6471532615 7.2597856683 7.2910752407 5.2206091588
|
||||
5.9397156464 5.9091415006 6.0502218226 5.5727007601 5.6242818199
|
||||
5.3020442981 4.0172909652 4.0978149192 3.8354534972 3.7896415062
|
||||
3.2109879076 5.6916288770 5.7770625506 6.3699387101 4.9826659604
|
||||
4.9758285492 6.4528251088 4.6702392277 4.7428252195 5.8191276434
|
||||
5.2426736961 6.0823509897 6.0692684639 5.7903207406 5.4509148903
|
||||
5.4693563968 5.9525292932 5.2897578683 4.8583812443 4.8500952460
|
||||
5.4771199582 5.4533790890 5.3068490155 4.7570148858 25.4636015552
|
||||
25.3663072413 5.3622809638 5.3803989535 6.6730451070 4.8552511744
|
||||
4.8258021340 3.6364544820 3.8348267655 3.8278541577 3.7673807597
|
||||
3.7415169113 4.0639036756 4.3404692590 4.3769131728 3.5276022280
|
||||
4.1012070116 4.0760402762 5.5372859909 17.1366411798 2.9642019090
|
||||
2.9540937374 5.1667537372 5.0416361871 4.9923746218 3.5024881156
|
||||
3.5028304266 3.5059095500 3.6304241091 3.5164807883 3.5159981787
|
||||
3.0498675303 3.1095120850 3.1682677867 3.1172944946 3.2195726960
|
||||
3.0442699296 2.4145069045 1.6200138658 1.1889356639 1.1996651069
|
||||
3.6573219757 3.6807913409 2.4116464122 4.0368614222 4.0990037624
|
||||
4.2604586556 3.1396542345 3.1863674047 1.5621017984 1.1042837121
|
||||
1.1154320088 1.1923933343 1.9650155029 1.9757652811 5.0563209689
|
||||
4.4551041053 4.5377924676 1.4275619420 1.7862419402 1.7837096981
|
||||
5.1467202431 5.0688957071 5.2790827721 5.0251635331 5.0205645386
|
||||
5.7008247455 5.4874453506 5.5022913566 5.2737466451 4.9225577469
|
||||
4.8501983762 5.2118499771 5.9206788834 5.9168644671 5.7167419710
|
||||
5.6807345176 5.7781252774 5.9420416452 6.0887214873 5.9879966653
|
||||
3.9919130977 5.4219045818 5.5649366574 4.8371485206 5.5196900959
|
||||
6.1205561273 5.9889098420 8.5009365677 5.6994588177 6.5498896451
|
||||
6.5471709490 6.2953540237 6.2328703943 6.2795993719 5.3857714633
|
||||
4.7803417601 4.7767213816 6.8257101011 4.7193671844 4.7247940089
|
||||
4.0438359487 5.6817240510 5.6996940460 2.7985498822 2.5386709619
|
||||
2.5491419880 2.6284867682 4.2427194590 4.2756208212 4.3246365127
|
||||
3.6603653955 3.4358326610 3.5521043349 2.5443733240 2.4923607493
|
||||
2.4879576194 1.3887529113 1.3871317536 1.3941828060 5.0671356595
|
||||
5.0723443095 3.8802315508 3.7229856894 3.7115562003 1.3096958103
|
||||
1.3207401411 1.3221295562 1.3756630529 1.6077585337 1.6006556672
|
||||
1.4276224138 1.4668494341 1.4647455318 2.5332973021 1.8640310608
|
||||
1.8669637228 2.2286632684 2.2048497178 2.0019024486 2.0792222848
|
||||
2.0753768988 2.3381108089 3.1984256945 1.9564431754 1.9634621239
|
||||
1.9432100922 2.0195969213 2.0207763743 1.5095135252 1.5077677841
|
||||
1.5000549969 1.3050999272 1.3045806285 1.3069404874 1.1076792594
|
||||
1.1071100075 1.1046054624 2.1366772701 2.1407700814 2.0241648993
|
||||
3.3864241175 2.9884070196 2.9767373452 2.8992301961 2.8684985156
|
||||
2.8584133361 1.3486328725 1.3458085993 1.3429394750 2.5129065767
|
||||
2.9884165380 3.0045061935 3.3108885439 3.3433575306 3.9712757389
|
||||
2.6668357599 2.2947938679 2.2942070169 1.9011063122 1.7311892362
|
||||
1.7180695799 1.7466746479 1.6466189819 1.6362829835 1.6563278491
|
||||
1.6659244538 1.6619019318 2.8275376082 1.7334624926 1.9324340439
|
||||
1.6137633771 1.9305567876 2.4071473110 1.9614573915 1.4072212611
|
||||
1.3148544833 1.7620197750 1.7348446936 1.5735541089 1.9388547922
|
||||
1.9102918576 2.1307954572 1.2219329430 1.2472056801 1.5645833745
|
||||
1.5288978268 1.8934242591 4.2669721500 4.2873382346 4.2436423864
|
||||
2.0319917360 2.0525246590 1.9191254636 2.2167215956 1.7806519741
|
||||
1.7702935001 1.4828171993 1.5012569455 1.5026266911 1.8537529121
|
||||
1.8679189861 1.5321033390 1.7138379167 1.7067303716 1.5254532050
|
||||
1.4470659392 1.4338398469 1.2424496800 1.6313045594 2.3773130698
|
||||
2.4386383240 2.3732947334 2.3647127612 1.3622203583 1.3613685708
|
||||
1.3618744087 2.0570978804 2.1371565344 2.1443548391 1.6768099663
|
||||
1.6774878868 1.8688735735 1.8225719396 1.8247379600 1.8319838233
|
||||
1.8304621274 1.8215564364 1.6194991766 1.6396178722 2.6229599777
|
||||
1.6725597184 1.3490192946 1.3365449900 1.3358655134 1.3709371864
|
||||
1.3776461844 1.3795712474 3.4958908351 2.9525185767 2.3085506832
|
||||
1.3142877513 1.4323536470 1.3219033763 1.0690129067 1.1006694104
|
||||
1.1246262000 1.2527268348 1.2607716519 1.2242871879 2.3532552805
|
||||
2.1090824324 3.3692358404 2.9130730405 2.9334744100 1.1185212181
|
||||
1.2387569235 1.2362551138 1.0663773595 1.0664063979 1.0662990311
|
||||
1.0633285674 1.0631130540 1.0629079925 1.0942343383 1.0937934647
|
||||
1.0944294660 1.0491473631 1.0491655870 1.0492642118 1.0500629963
|
||||
1.0500845615 1.0501795043 5.1022863203 5.0984135385 5.1015258359
|
||||
7.8234918307 7.8245332949 7.8173473322 10.5243062892 10.5145273589
|
||||
10.5124133958 8.1602783443 8.1614615518 8.1680640236 7.1696852451
|
||||
7.1638152722 8.6830906442 8.6820975573 8.6867442034 1.0422259351
|
||||
1.0422382399 1.0422216714 1.0434841777 1.0434953090 1.0435587843
|
||||
1.0391868363 1.0391422436 1.0391273622 1.0927709228 1.0927799988
|
||||
1.0927751019 1.0677205594 1.0677017711 1.0676978426 1.0709243889
|
||||
1.0709250779 1.0709970645 1.0889434961 1.0888438842 1.0889791388
|
||||
1.1091471699 1.1091586617 1.1091623742 1.1070836596 1.1069752827
|
||||
1.1070855925 1.1077275680 1.1077153670 1.1078098778 1.0933963637
|
||||
1.1092348903 1.1092073729 1.1093098801 1.1084985417 1.1085374650
|
||||
1.1085781539 1.1085628962 1.1085464162 1.1085985052 1.1080539289
|
||||
1.1079263240 1.1092898392 1.1092807114 1.1092487466 1.1079241785
|
||||
1.0987303570 1.0988236719 1.0988048667 1.1031022879 1.0990277968
|
||||
1.1021939129 1.1026946795 1.0980003534 1.0977708503 1.0947172754
|
||||
1.0953618240 1.0962669125 1.1046416201 1.1046451665 1.1046360508
|
||||
1.0770043469 1.0771156746 1.0769733739
|
||||
$nvibro 438
|
||||
$vibrational spectrum file=vibspectrum
|
||||
$optinfo file=optinfo
|
||||
$hessapprox file=hessapprox
|
||||
$cartesianstep
|
||||
total steps 5
|
||||
forceupdate on
|
||||
$orbital_max_rnorm 0.86873129925394E-05
|
||||
$restart force
|
||||
$closed shells
|
||||
a 1-317 ( 2 )
|
||||
$end
|
||||
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Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -0,0 +1,13 @@
|
||||
|
||||
Di 5. Mai 16:46:48 CEST 2015
|
||||
jobex WAS CALLED AS: jobex
|
||||
AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED
|
||||
CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3)
|
||||
CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3)
|
||||
PROCEDURE WILL START WITH A dscf like STEP
|
||||
LOAD MODULES WILL BE TAKEN FROM DIRECTORY /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp
|
||||
DSCF = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/dscf
|
||||
GRAD = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/grad
|
||||
STATPT = /opt/TURBOMOLE_6.6/bin/x86_64-unknown-linux-gnu_smp/statpt
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue