mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2126 lines
212 KiB
Plaintext
Executable File
2126 lines
212 KiB
Plaintext
Executable File
Os:cc-pVDZ-PP
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Peterson's correlation consistent ECP basis set
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4
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0 1 2 3
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4 4 3 1
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8 7 6 1
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34.593300000000 21.644200000000 13.552100000000 4.895080000000 1.163460000000 0.538084000000 0.130673000000 0.046982000000
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0.019405000000 -0.005924000000 0.028679000000 0.000000000000
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-0.146875000000 0.047581000000 -0.153352000000 0.000000000000
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0.355189000000 -0.119859000000 0.306657000000 0.000000000000
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-0.788369000000 0.290590000000 -0.659040000000 0.000000000000
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0.903300000000 -0.463326000000 1.688066000000 0.000000000000
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0.430256000000 -0.291058000000 -0.909866000000 0.000000000000
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0.018164000000 0.648997000000 -1.517837000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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9.125940000000 5.890730000000 1.439780000000 0.692976000000 0.308438000000 0.108680000000 0.038183000000
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0.131610000000 -0.037963000000 -0.067607000000 0.000000000000
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-0.348791000000 0.103612000000 0.185845000000 0.000000000000
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0.527633000000 -0.185719000000 -0.348047000000 0.000000000000
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0.500004000000 -0.221377000000 -0.451148000000 0.000000000000
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0.138707000000 0.096059000000 0.558613000000 0.000000000000
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0.005591000000 0.602938000000 0.706853000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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9.339500000000 5.855710000000 1.464760000000 0.631220000000 0.250662000000 0.089164000000
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0.015842000000 -0.020924000000 0.000000000000
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-0.063510000000 0.080715000000 0.000000000000
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0.282870000000 -0.424280000000 0.000000000000
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0.450781000000 -0.462018000000 0.000000000000
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0.366455000000 0.555566000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.627800000000
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1.000000000000
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Os:cc-pVTZ-PP
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Peterson's correlation consistent ECP basis set
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5
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0 1 2 3 4
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5 5 4 2 1
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10 9 8 2 1
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32.305500000000 20.193400000000 12.625800000000 7.890210000000 4.461830000000 1.236130000000 0.588830000000 0.183261000000 0.083972000000 0.035874000000
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0.019737000000 -0.006505000000 0.003242000000 0.006955000000 0.000000000000
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-0.172281000000 0.058515000000 0.032122000000 0.041792000000 0.000000000000
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0.502059000000 -0.176253000000 -0.147223000000 -0.218167000000 0.000000000000
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-0.272931000000 0.104185000000 -0.052188000000 -0.104958000000 0.000000000000
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-0.662856000000 0.240505000000 0.685855000000 1.210580000000 0.000000000000
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0.840311000000 -0.409324000000 -1.478711000000 -4.125910000000 0.000000000000
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0.504120000000 -0.360763000000 0.183353000000 4.590280000000 0.000000000000
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0.036046000000 0.273487000000 2.235794000000 -1.606205000000 0.000000000000
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-0.007743000000 0.663950000000 -1.232100000000 -0.974731000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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19.563100000000 12.245100000000 5.553420000000 1.462840000000 0.734537000000 0.360575000000 0.156691000000 0.066333000000 0.027746000000
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-0.014708000000 0.003811000000 0.006802000000 0.013751000000 0.000000000000
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0.081365000000 -0.022751000000 -0.041211000000 -0.077382000000 0.000000000000
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-0.286592000000 0.085623000000 0.156990000000 0.295339000000 0.000000000000
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0.504671000000 -0.179746000000 -0.343391000000 -0.965398000000 0.000000000000
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0.480348000000 -0.201516000000 -0.430371000000 -0.246553000000 0.000000000000
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0.172007000000 -0.001485000000 0.296023000000 1.728184000000 0.000000000000
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0.016779000000 0.371787000000 0.753612000000 -0.525966000000 0.000000000000
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0.001029000000 0.543682000000 0.196659000000 -0.679356000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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14.685700000000 9.171240000000 5.729920000000 1.587560000000 0.767269000000 0.352839000000 0.153036000000 0.061228000000
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-0.000269000000 0.001270000000 0.002670000000 0.000000000000
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0.016494000000 -0.022588000000 -0.037465000000 0.000000000000
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-0.066674000000 0.083861000000 0.140465000000 0.000000000000
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0.224547000000 -0.326331000000 -0.823118000000 0.000000000000
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0.379660000000 -0.506639000000 -0.053604000000 0.000000000000
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0.361881000000 0.170607000000 1.152967000000 0.000000000000
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0.221683000000 0.636085000000 -0.417789000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.051000000000 0.337200000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.843500000000
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1.000000000000
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Os:cc-pVQZ-PP
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Peterson's correlation consistent ECP basis set
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6
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0 1 2 3 4 5
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6 6 5 3 2 1
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14 11 10 3 2 1
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88.200600000000 55.118000000000 34.448200000000 21.521700000000 13.404400000000 7.080220000000 4.335350000000 2.664600000000 1.320100000000 0.703086000000 0.358507000000 0.156757000000 0.070487000000 0.031837000000
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0.000609000000 -0.000137000000 -0.000179000000 0.001394000000 0.011965000000 0.000000000000
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-0.005763000000 0.001522000000 -0.000385000000 -0.009801000000 -0.064835000000 0.000000000000
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0.039977000000 -0.012160000000 0.015444000000 0.050694000000 0.166740000000 0.000000000000
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-0.192822000000 0.063254000000 -0.104435000000 -0.217383000000 -0.202820000000 0.000000000000
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0.437515000000 -0.149942000000 0.264976000000 0.499342000000 0.074087000000 0.000000000000
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-0.240267000000 0.089265000000 -0.140367000000 -0.367668000000 -0.995719000000 0.000000000000
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-0.644613000000 0.239140000000 -0.519294000000 -0.677393000000 3.848429000000 0.000000000000
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0.008060000000 -0.009534000000 0.023431000000 -0.326278000000 -2.710819000000 0.000000000000
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0.711980000000 -0.328870000000 0.892793000000 3.785702000000 -5.925873000000 0.000000000000
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0.554300000000 -0.373154000000 1.076605000000 -2.237660000000 12.411490000000 0.000000000000
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0.113855000000 -0.074907000000 -1.549794000000 -2.673774000000 -9.777904000000 0.000000000000
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0.004449000000 0.423547000000 -1.132114000000 3.479865000000 3.156362000000 0.000000000000
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0.001371000000 0.612060000000 1.056367000000 -0.655094000000 0.979731000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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34.453800000000 21.535200000000 13.466700000000 5.421240000000 1.507200000000 0.785212000000 0.410112000000 0.213135000000 0.100773000000 0.047586000000 0.022180000000
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0.002602000000 -0.000486000000 -0.000996000000 -0.003435000000 -0.001448000000 0.000000000000
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-0.022677000000 0.005547000000 0.010538000000 0.024563000000 -0.013559000000 0.000000000000
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0.076500000000 -0.021002000000 -0.039014000000 -0.077203000000 0.089257000000 0.000000000000
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0.469169000000 -0.167294000000 -0.327453000000 -0.905958000000 2.605239000000 0.000000000000
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0.472696000000 -0.191041000000 -0.389786000000 -0.469398000000 -2.876904000000 0.000000000000
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0.199881000000 -0.060141000000 0.055259000000 1.627774000000 -0.430711000000 0.000000000000
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0.032822000000 0.208823000000 0.645345000000 0.127579000000 2.414158000000 0.000000000000
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0.004521000000 0.450552000000 0.439233000000 -0.867094000000 -1.049477000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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46.145500000000 17.445800000000 10.890800000000 5.401040000000 1.704940000000 0.897325000000 0.456130000000 0.223257000000 0.104833000000 0.046123000000
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0.000069000000 -0.000131000000 0.000246000000 0.000966000000 0.000000000000
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-0.001052000000 0.001644000000 -0.002701000000 -0.010591000000 0.000000000000
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0.010034000000 -0.012699000000 0.019836000000 0.046248000000 0.000000000000
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-0.062402000000 0.076776000000 -0.126328000000 -0.226828000000 0.000000000000
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0.180122000000 -0.252649000000 0.637701000000 1.602583000000 0.000000000000
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0.321120000000 -0.490683000000 0.448660000000 -1.345041000000 0.000000000000
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0.340541000000 -0.078928000000 -1.012769000000 -0.787890000000 0.000000000000
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0.256672000000 0.481454000000 -0.327519000000 1.668293000000 0.000000000000
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0.127741000000 0.452413000000 0.683500000000 -0.557043000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.375100000000 0.558400000000 0.226800000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.376900000000 0.475900000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.916400000000
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1.000000000000
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Os:cc-pV5Z-PP
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Peterson's correlation consistent ECP basis set
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7
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0 1 2 3 4 5 6
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7 7 6 4 3 2 1
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16 13 11 4 3 2 1
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227.216000000000 88.918000000000 55.398000000000 34.504700000000 21.549800000000 13.342900000000 7.293980000000 4.470790000000 2.503440000000 1.504130000000 0.880849000000 0.511278000000 0.278537000000 0.131716000000 0.062629000000 0.029578000000
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-0.000008000000 -0.000001000000 0.000011000000 0.000057000000 0.000302000000 0.002271000000 0.000000000000
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0.000650000000 -0.000153000000 -0.000486000000 -0.000527000000 -0.004658000000 -0.038304000000 0.000000000000
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-0.005763000000 0.001612000000 0.003837000000 -0.000276000000 0.017112000000 0.161446000000 0.000000000000
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0.039584000000 -0.012398000000 -0.025295000000 0.023758000000 -0.016172000000 -0.385496000000 0.000000000000
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-0.189994000000 0.063176000000 0.123288000000 -0.161242000000 -0.116432000000 0.550072000000 0.000000000000
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0.439355000000 -0.152064000000 -0.296718000000 0.423859000000 0.408133000000 -0.504764000000 0.000000000000
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-0.216219000000 0.082946000000 0.176435000000 -0.212858000000 0.105712000000 2.400211000000 0.000000000000
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-0.636981000000 0.231495000000 0.425776000000 -0.841138000000 -2.038503000000 -8.228054000000 0.000000000000
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-0.085679000000 0.033493000000 0.181215000000 -0.354718000000 -0.183249000000 11.797390000000 0.000000000000
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0.552046000000 -0.252302000000 -0.773249000000 2.501225000000 8.804890000000 -0.052060000000 0.000000000000
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0.588024000000 -0.323727000000 -0.949667000000 1.520604000000 -10.015169000000 -19.917148000000 0.000000000000
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0.261456000000 -0.236327000000 -0.049156000000 -4.707743000000 -0.230210000000 25.595469000000 0.000000000000
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0.038637000000 0.072930000000 1.748015000000 0.517318000000 7.027432000000 -15.058025000000 0.000000000000
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0.002583000000 0.477258000000 0.474502000000 2.801150000000 -4.755567000000 3.567359000000 0.000000000000
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0.000985000000 0.541562000000 -1.020645000000 -1.053094000000 0.384660000000 1.540474000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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50.587400000000 31.590600000000 19.730500000000 12.324800000000 7.698240000000 4.763220000000 1.680220000000 0.933186000000 0.498904000000 0.248449000000 0.115623000000 0.052926000000 0.023864000000
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-0.000178000000 0.000052000000 0.000048000000 0.000471000000 0.005852000000 0.028700000000 0.000000000000
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0.003185000000 -0.000917000000 -0.001430000000 -0.000506000000 -0.027333000000 -0.152639000000 0.000000000000
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-0.028418000000 0.008310000000 0.014556000000 -0.016562000000 0.047374000000 0.466640000000 0.000000000000
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0.119154000000 -0.035772000000 -0.064483000000 0.095449000000 0.013389000000 -1.073696000000 0.000000000000
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0.482662000000 -0.190151000000 -0.399974000000 0.879736000000 -1.601982000000 8.624380000000 0.000000000000
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0.283967000000 -0.112545000000 -0.115049000000 -1.278090000000 -2.035028000000 -7.275489000000 0.000000000000
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0.063246000000 0.146815000000 0.592527000000 -0.783238000000 2.824202000000 2.751510000000 0.000000000000
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0.004267000000 0.435447000000 0.541526000000 0.960801000000 -0.767058000000 0.564700000000 0.000000000000
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0.000846000000 0.455071000000 0.079822000000 0.282843000000 -0.506330000000 -1.063380000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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34.725100000000 18.492100000000 11.547000000000 5.302380000000 1.807660000000 1.050820000000 0.599215000000 0.326935000000 0.169993000000 0.084574000000 0.039493000000
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0.000177000000 -0.000255000000 -0.000377000000 0.003089000000 0.009297000000 0.000000000000
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0.009081000000 -0.010955000000 -0.016525000000 0.049284000000 0.048234000000 0.000000000000
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-0.062614000000 0.076190000000 0.126465000000 -0.230521000000 0.222754000000 0.000000000000
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0.142272000000 -0.191964000000 -0.497588000000 1.269792000000 -3.045880000000 0.000000000000
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0.249472000000 -0.402239000000 -0.615952000000 -0.074486000000 4.890384000000 0.000000000000
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0.297392000000 -0.270585000000 0.511729000000 -2.027044000000 -2.399366000000 0.000000000000
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0.274411000000 0.202670000000 0.830007000000 1.191385000000 -1.052421000000 0.000000000000
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0.190530000000 0.497495000000 -0.172838000000 0.743596000000 1.829737000000 0.000000000000
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0.085011000000 0.321002000000 -0.599571000000 -0.693014000000 -0.471489000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.640200000000 0.783800000000 0.374600000000 0.179000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.937000000000 0.808500000000 0.337500000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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1.506700000000 0.577700000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.220600000000
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1.000000000000
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Os:aug-cc-pVDZ-PP
|
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Peterson's correlation consistent ECP basis set
|
|
|
|
4
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0 1 2 3
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5 5 4 2
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9 8 7 2
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34.593300000000 21.644200000000 13.552100000000 4.895080000000 1.163460000000 0.538084000000 0.130673000000 0.046982000000 0.016900000000
|
|
|
|
0.019405000000 -0.005924000000 0.028679000000 0.000000000000 0.000000000000
|
|
-0.146875000000 0.047581000000 -0.153352000000 0.000000000000 0.000000000000
|
|
0.355189000000 -0.119859000000 0.306657000000 0.000000000000 0.000000000000
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|
-0.788369000000 0.290590000000 -0.659040000000 0.000000000000 0.000000000000
|
|
0.903300000000 -0.463326000000 1.688066000000 0.000000000000 0.000000000000
|
|
0.430256000000 -0.291058000000 -0.909866000000 0.000000000000 0.000000000000
|
|
0.018164000000 0.648997000000 -1.517837000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
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|
9.125940000000 5.890730000000 1.439780000000 0.692976000000 0.308438000000 0.108680000000 0.038183000000 0.013400000000
|
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|
|
0.131610000000 -0.037963000000 -0.067607000000 0.000000000000 0.000000000000
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-0.348791000000 0.103612000000 0.185845000000 0.000000000000 0.000000000000
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0.527633000000 -0.185719000000 -0.348047000000 0.000000000000 0.000000000000
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0.500004000000 -0.221377000000 -0.451148000000 0.000000000000 0.000000000000
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|
0.138707000000 0.096059000000 0.558613000000 0.000000000000 0.000000000000
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0.005591000000 0.602938000000 0.706853000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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9.339500000000 5.855710000000 1.464760000000 0.631220000000 0.250662000000 0.089164000000 0.031700000000
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0.015842000000 -0.020924000000 0.000000000000 0.000000000000
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-0.063510000000 0.080715000000 0.000000000000 0.000000000000
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0.282870000000 -0.424280000000 0.000000000000 0.000000000000
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0.450781000000 -0.462018000000 0.000000000000 0.000000000000
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0.366455000000 0.555566000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.627800000000 0.247800000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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Os:aug-cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
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0 1 2 3 4
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6 6 5 3 2
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11 10 9 3 2
|
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32.305500000000 20.193400000000 12.625800000000 7.890210000000 4.461830000000 1.236130000000 0.588830000000 0.183261000000 0.083972000000 0.035874000000 0.015300000000
|
|
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0.019737000000 -0.006505000000 0.003242000000 0.006955000000 0.000000000000 0.000000000000
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-0.172281000000 0.058515000000 0.032122000000 0.041792000000 0.000000000000 0.000000000000
|
|
0.502059000000 -0.176253000000 -0.147223000000 -0.218167000000 0.000000000000 0.000000000000
|
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-0.272931000000 0.104185000000 -0.052188000000 -0.104958000000 0.000000000000 0.000000000000
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|
-0.662856000000 0.240505000000 0.685855000000 1.210580000000 0.000000000000 0.000000000000
|
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0.840311000000 -0.409324000000 -1.478711000000 -4.125910000000 0.000000000000 0.000000000000
|
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0.504120000000 -0.360763000000 0.183353000000 4.590280000000 0.000000000000 0.000000000000
|
|
0.036046000000 0.273487000000 2.235794000000 -1.606205000000 0.000000000000 0.000000000000
|
|
-0.007743000000 0.663950000000 -1.232100000000 -0.974731000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
19.563100000000 12.245100000000 5.553420000000 1.462840000000 0.734537000000 0.360575000000 0.156691000000 0.066333000000 0.027746000000 0.011600000000
|
|
|
|
-0.014708000000 0.003811000000 0.006802000000 0.013751000000 0.000000000000 0.000000000000
|
|
0.081365000000 -0.022751000000 -0.041211000000 -0.077382000000 0.000000000000 0.000000000000
|
|
-0.286592000000 0.085623000000 0.156990000000 0.295339000000 0.000000000000 0.000000000000
|
|
0.504671000000 -0.179746000000 -0.343391000000 -0.965398000000 0.000000000000 0.000000000000
|
|
0.480348000000 -0.201516000000 -0.430371000000 -0.246553000000 0.000000000000 0.000000000000
|
|
0.172007000000 -0.001485000000 0.296023000000 1.728184000000 0.000000000000 0.000000000000
|
|
0.016779000000 0.371787000000 0.753612000000 -0.525966000000 0.000000000000 0.000000000000
|
|
0.001029000000 0.543682000000 0.196659000000 -0.679356000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.685700000000 9.171240000000 5.729920000000 1.587560000000 0.767269000000 0.352839000000 0.153036000000 0.061228000000 0.024500000000
|
|
|
|
-0.000269000000 0.001270000000 0.002670000000 0.000000000000 0.000000000000
|
|
0.016494000000 -0.022588000000 -0.037465000000 0.000000000000 0.000000000000
|
|
-0.066674000000 0.083861000000 0.140465000000 0.000000000000 0.000000000000
|
|
0.224547000000 -0.326331000000 -0.823118000000 0.000000000000 0.000000000000
|
|
0.379660000000 -0.506639000000 -0.053604000000 0.000000000000 0.000000000000
|
|
0.361881000000 0.170607000000 1.152967000000 0.000000000000 0.000000000000
|
|
0.221683000000 0.636085000000 -0.417789000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.051000000000 0.337200000000 0.125100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.843500000000 0.340500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:aug-cc-pVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 7 6 4 3 2
|
|
15 12 11 4 3 2
|
|
|
|
88.200600000000 55.118000000000 34.448200000000 21.521700000000 13.404400000000 7.080220000000 4.335350000000 2.664600000000 1.320100000000 0.703086000000 0.358507000000 0.156757000000 0.070487000000 0.031837000000 0.014400000000
|
|
|
|
0.000609000000 -0.000137000000 -0.000179000000 0.001394000000 0.011965000000 0.000000000000 0.000000000000
|
|
-0.005763000000 0.001522000000 -0.000385000000 -0.009801000000 -0.064835000000 0.000000000000 0.000000000000
|
|
0.039977000000 -0.012160000000 0.015444000000 0.050694000000 0.166740000000 0.000000000000 0.000000000000
|
|
-0.192822000000 0.063254000000 -0.104435000000 -0.217383000000 -0.202820000000 0.000000000000 0.000000000000
|
|
0.437515000000 -0.149942000000 0.264976000000 0.499342000000 0.074087000000 0.000000000000 0.000000000000
|
|
-0.240267000000 0.089265000000 -0.140367000000 -0.367668000000 -0.995719000000 0.000000000000 0.000000000000
|
|
-0.644613000000 0.239140000000 -0.519294000000 -0.677393000000 3.848429000000 0.000000000000 0.000000000000
|
|
0.008060000000 -0.009534000000 0.023431000000 -0.326278000000 -2.710819000000 0.000000000000 0.000000000000
|
|
0.711980000000 -0.328870000000 0.892793000000 3.785702000000 -5.925873000000 0.000000000000 0.000000000000
|
|
0.554300000000 -0.373154000000 1.076605000000 -2.237660000000 12.411490000000 0.000000000000 0.000000000000
|
|
0.113855000000 -0.074907000000 -1.549794000000 -2.673774000000 -9.777904000000 0.000000000000 0.000000000000
|
|
0.004449000000 0.423547000000 -1.132114000000 3.479865000000 3.156362000000 0.000000000000 0.000000000000
|
|
0.001371000000 0.612060000000 1.056367000000 -0.655094000000 0.979731000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.453800000000 21.535200000000 13.466700000000 5.421240000000 1.507200000000 0.785212000000 0.410112000000 0.213135000000 0.100773000000 0.047586000000 0.022180000000 0.010300000000
|
|
|
|
0.002602000000 -0.000486000000 -0.000996000000 -0.003435000000 -0.001448000000 0.000000000000 0.000000000000
|
|
-0.022677000000 0.005547000000 0.010538000000 0.024563000000 -0.013559000000 0.000000000000 0.000000000000
|
|
0.076500000000 -0.021002000000 -0.039014000000 -0.077203000000 0.089257000000 0.000000000000 0.000000000000
|
|
-0.280507000000 0.084037000000 0.155843000000 0.298436000000 -0.474982000000 0.000000000000 0.000000000000
|
|
0.469169000000 -0.167294000000 -0.327453000000 -0.905958000000 2.605239000000 0.000000000000 0.000000000000
|
|
0.472696000000 -0.191041000000 -0.389786000000 -0.469398000000 -2.876904000000 0.000000000000 0.000000000000
|
|
0.199881000000 -0.060141000000 0.055259000000 1.627774000000 -0.430711000000 0.000000000000 0.000000000000
|
|
0.032822000000 0.208823000000 0.645345000000 0.127579000000 2.414158000000 0.000000000000 0.000000000000
|
|
0.004521000000 0.450552000000 0.439233000000 -0.867094000000 -1.049477000000 0.000000000000 0.000000000000
|
|
-0.000209000000 0.405832000000 0.045869000000 -0.195243000000 -0.353584000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
46.145500000000 17.445800000000 10.890800000000 5.401040000000 1.704940000000 0.897325000000 0.456130000000 0.223257000000 0.104833000000 0.046123000000 0.020300000000
|
|
|
|
0.000069000000 -0.000131000000 0.000246000000 0.000966000000 0.000000000000 0.000000000000
|
|
-0.001052000000 0.001644000000 -0.002701000000 -0.010591000000 0.000000000000 0.000000000000
|
|
0.010034000000 -0.012699000000 0.019836000000 0.046248000000 0.000000000000 0.000000000000
|
|
-0.062402000000 0.076776000000 -0.126328000000 -0.226828000000 0.000000000000 0.000000000000
|
|
0.180122000000 -0.252649000000 0.637701000000 1.602583000000 0.000000000000 0.000000000000
|
|
0.321120000000 -0.490683000000 0.448660000000 -1.345041000000 0.000000000000 0.000000000000
|
|
0.340541000000 -0.078928000000 -1.012769000000 -0.787890000000 0.000000000000 0.000000000000
|
|
0.256672000000 0.481454000000 -0.327519000000 1.668293000000 0.000000000000 0.000000000000
|
|
0.127741000000 0.452413000000 0.683500000000 -0.557043000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.375100000000 0.558400000000 0.226800000000 0.086000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.376900000000 0.475900000000 0.193900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.916400000000 0.383700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:aug-cc-pV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 8 7 5 4 3 2
|
|
17 14 12 5 4 3 2
|
|
|
|
227.216000000000 88.918000000000 55.398000000000 34.504700000000 21.549800000000 13.342900000000 7.293980000000 4.470790000000 2.503440000000 1.504130000000 0.880849000000 0.511278000000 0.278537000000 0.131716000000 0.062629000000 0.029578000000 0.014000000000
|
|
|
|
-0.000008000000 -0.000001000000 0.000011000000 0.000057000000 0.000302000000 0.002271000000 0.000000000000 0.000000000000
|
|
0.000650000000 -0.000153000000 -0.000486000000 -0.000527000000 -0.004658000000 -0.038304000000 0.000000000000 0.000000000000
|
|
-0.005763000000 0.001612000000 0.003837000000 -0.000276000000 0.017112000000 0.161446000000 0.000000000000 0.000000000000
|
|
0.039584000000 -0.012398000000 -0.025295000000 0.023758000000 -0.016172000000 -0.385496000000 0.000000000000 0.000000000000
|
|
-0.189994000000 0.063176000000 0.123288000000 -0.161242000000 -0.116432000000 0.550072000000 0.000000000000 0.000000000000
|
|
0.439355000000 -0.152064000000 -0.296718000000 0.423859000000 0.408133000000 -0.504764000000 0.000000000000 0.000000000000
|
|
-0.216219000000 0.082946000000 0.176435000000 -0.212858000000 0.105712000000 2.400211000000 0.000000000000 0.000000000000
|
|
-0.636981000000 0.231495000000 0.425776000000 -0.841138000000 -2.038503000000 -8.228054000000 0.000000000000 0.000000000000
|
|
-0.085679000000 0.033493000000 0.181215000000 -0.354718000000 -0.183249000000 11.797390000000 0.000000000000 0.000000000000
|
|
0.552046000000 -0.252302000000 -0.773249000000 2.501225000000 8.804890000000 -0.052060000000 0.000000000000 0.000000000000
|
|
0.588024000000 -0.323727000000 -0.949667000000 1.520604000000 -10.015169000000 -19.917148000000 0.000000000000 0.000000000000
|
|
0.261456000000 -0.236327000000 -0.049156000000 -4.707743000000 -0.230210000000 25.595469000000 0.000000000000 0.000000000000
|
|
0.038637000000 0.072930000000 1.748015000000 0.517318000000 7.027432000000 -15.058025000000 0.000000000000 0.000000000000
|
|
0.002583000000 0.477258000000 0.474502000000 2.801150000000 -4.755567000000 3.567359000000 0.000000000000 0.000000000000
|
|
0.000985000000 0.541562000000 -1.020645000000 -1.053094000000 0.384660000000 1.540474000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
50.587400000000 31.590600000000 19.730500000000 12.324800000000 7.698240000000 4.763220000000 1.680220000000 0.933186000000 0.498904000000 0.248449000000 0.115623000000 0.052926000000 0.023864000000 0.010800000000
|
|
|
|
-0.000178000000 0.000052000000 0.000048000000 0.000471000000 0.005852000000 0.028700000000 0.000000000000 0.000000000000
|
|
0.003185000000 -0.000917000000 -0.001430000000 -0.000506000000 -0.027333000000 -0.152639000000 0.000000000000 0.000000000000
|
|
-0.028418000000 0.008310000000 0.014556000000 -0.016562000000 0.047374000000 0.466640000000 0.000000000000 0.000000000000
|
|
0.119154000000 -0.035772000000 -0.064483000000 0.095449000000 0.013389000000 -1.073696000000 0.000000000000 0.000000000000
|
|
-0.117017000000 0.037631000000 0.067825000000 -0.094980000000 0.041460000000 1.466588000000 0.000000000000 0.000000000000
|
|
-0.217589000000 0.063516000000 0.118880000000 -0.245395000000 -0.635823000000 -0.347588000000 0.000000000000 0.000000000000
|
|
0.360901000000 -0.124710000000 -0.239648000000 0.637381000000 2.560061000000 -4.451583000000 0.000000000000 0.000000000000
|
|
0.482662000000 -0.190151000000 -0.399974000000 0.879736000000 -1.601982000000 8.624380000000 0.000000000000 0.000000000000
|
|
0.283967000000 -0.112545000000 -0.115049000000 -1.278090000000 -2.035028000000 -7.275489000000 0.000000000000 0.000000000000
|
|
0.063246000000 0.146815000000 0.592527000000 -0.783238000000 2.824202000000 2.751510000000 0.000000000000 0.000000000000
|
|
0.004267000000 0.435447000000 0.541526000000 0.960801000000 -0.767058000000 0.564700000000 0.000000000000 0.000000000000
|
|
0.000846000000 0.455071000000 0.079822000000 0.282843000000 -0.506330000000 -1.063380000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.725100000000 18.492100000000 11.547000000000 5.302380000000 1.807660000000 1.050820000000 0.599215000000 0.326935000000 0.169993000000 0.084574000000 0.039493000000 0.018400000000
|
|
|
|
0.000177000000 -0.000255000000 -0.000377000000 0.003089000000 0.009297000000 0.000000000000 0.000000000000
|
|
-0.001460000000 0.001895000000 0.002675000000 -0.017507000000 -0.044347000000 0.000000000000 0.000000000000
|
|
0.009081000000 -0.010955000000 -0.016525000000 0.049284000000 0.048234000000 0.000000000000 0.000000000000
|
|
-0.062614000000 0.076190000000 0.126465000000 -0.230521000000 0.222754000000 0.000000000000 0.000000000000
|
|
0.142272000000 -0.191964000000 -0.497588000000 1.269792000000 -3.045880000000 0.000000000000 0.000000000000
|
|
0.249472000000 -0.402239000000 -0.615952000000 -0.074486000000 4.890384000000 0.000000000000 0.000000000000
|
|
0.297392000000 -0.270585000000 0.511729000000 -2.027044000000 -2.399366000000 0.000000000000 0.000000000000
|
|
0.274411000000 0.202670000000 0.830007000000 1.191385000000 -1.052421000000 0.000000000000 0.000000000000
|
|
0.190530000000 0.497495000000 -0.172838000000 0.743596000000 1.829737000000 0.000000000000 0.000000000000
|
|
0.085011000000 0.321002000000 -0.599571000000 -0.693014000000 -0.471489000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.640200000000 0.783800000000 0.374600000000 0.179000000000 0.067900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.937000000000 0.808500000000 0.337500000000 0.132600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.506700000000 0.577700000000 0.236000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.220600000000 0.578300000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
34.593300000000 21.644200000000 13.552100000000 4.895080000000 1.729400000000 1.163460000000 0.538084000000 0.130673000000 0.046982000000 0.016900000000
|
|
|
|
0.000000000000 0.019405000000 0.028679000000 -0.005924000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.146875000000 -0.153352000000 0.047581000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.355189000000 0.306657000000 -0.119859000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.788369000000 -0.659040000000 0.290590000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.903300000000 1.688066000000 -0.463326000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.430256000000 -0.909866000000 -0.291058000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018164000000 -1.517837000000 0.648997000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.125940000000 5.890730000000 1.889700000000 1.439780000000 0.692976000000 0.308438000000 0.108680000000 0.038183000000 0.013400000000
|
|
|
|
0.000000000000 0.131610000000 -0.067607000000 -0.037963000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.348791000000 0.185845000000 0.103612000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.527633000000 -0.348047000000 -0.185719000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.500004000000 -0.451148000000 -0.221377000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.138707000000 0.558613000000 0.096059000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.005591000000 0.706853000000 0.602938000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.339500000000 5.855710000000 1.540200000000 1.464760000000 0.631220000000 0.250662000000 0.089164000000 0.031700000000
|
|
|
|
0.000000000000 0.015842000000 -0.020924000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.063510000000 0.080715000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.282870000000 -0.424280000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.450781000000 -0.462018000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.366455000000 0.555566000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.590400000000 0.627800000000 0.247800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Os:aug-cc-pwCVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 7 4 3
|
|
13 12 11 4 3
|
|
|
|
32.305500000000 20.193400000000 12.625800000000 7.890210000000 4.461830000000 1.654500000000 1.236130000000 1.036700000000 0.588830000000 0.183261000000 0.083972000000 0.035874000000 0.015300000000
|
|
|
|
0.000000000000 0.000000000000 0.019737000000 0.003242000000 -0.006505000000 0.006955000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.172281000000 0.032122000000 0.058515000000 0.041792000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.502059000000 -0.147223000000 -0.176253000000 -0.218167000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.272931000000 -0.052188000000 0.104185000000 -0.104958000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.662856000000 0.685855000000 0.240505000000 1.210580000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.840311000000 -1.478711000000 -0.409324000000 -4.125910000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.504120000000 0.183353000000 -0.360763000000 4.590280000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.036046000000 2.235794000000 0.273487000000 -1.606205000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 -0.007743000000 -1.232100000000 0.663950000000 -0.974731000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
19.563100000000 12.245100000000 5.553420000000 2.218200000000 1.462840000000 0.882700000000 0.734537000000 0.360575000000 0.156691000000 0.066333000000 0.027746000000 0.011600000000
|
|
|
|
0.000000000000 0.000000000000 -0.014708000000 0.006802000000 0.013751000000 0.003811000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.081365000000 -0.041211000000 -0.077382000000 -0.022751000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 -0.286592000000 0.156990000000 0.295339000000 0.085623000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.504671000000 -0.343391000000 -0.965398000000 -0.179746000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.480348000000 -0.430371000000 -0.246553000000 -0.201516000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.172007000000 0.296023000000 1.728184000000 -0.001485000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.016779000000 0.753612000000 -0.525966000000 0.371787000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001029000000 0.196659000000 -0.679356000000 0.543682000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.685700000000 9.171240000000 5.729920000000 2.784300000000 1.587560000000 0.881100000000 0.767269000000 0.352839000000 0.153036000000 0.061228000000 0.024500000000
|
|
|
|
0.000000000000 0.000000000000 -0.000269000000 0.002670000000 0.001270000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.016494000000 -0.037465000000 -0.022588000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.066674000000 0.140465000000 0.083861000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.224547000000 -0.823118000000 -0.326331000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.379660000000 -0.053604000000 -0.506639000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.361881000000 1.152967000000 0.170607000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.221683000000 -0.417789000000 0.636085000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.802700000000 0.909500000000 0.337200000000 0.125100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.089100000000 0.843500000000 0.340500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Os:aug-cc-pwCVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 4 3
|
|
17 14 13 5 4 3
|
|
|
|
88.200600000000 55.118000000000 34.448200000000 21.521700000000 13.404400000000 7.080220000000 4.335350000000 2.664600000000 1.320100000000 0.941700000000 0.703086000000 0.589100000000 0.358507000000 0.156757000000 0.070487000000 0.031837000000 0.014400000000
|
|
|
|
0.000000000000 0.000609000000 0.000000000000 -0.000179000000 0.001394000000 -0.000137000000 0.011965000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.005763000000 0.000000000000 -0.000385000000 -0.009801000000 0.001522000000 -0.064835000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.039977000000 0.000000000000 0.015444000000 0.050694000000 -0.012160000000 0.166740000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.192822000000 0.000000000000 -0.104435000000 -0.217383000000 0.063254000000 -0.202820000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.437515000000 0.000000000000 0.264976000000 0.499342000000 -0.149942000000 0.074087000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.240267000000 0.000000000000 -0.140367000000 -0.367668000000 0.089265000000 -0.995719000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.644613000000 0.000000000000 -0.519294000000 -0.677393000000 0.239140000000 3.848429000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.008060000000 0.000000000000 0.023431000000 -0.326278000000 -0.009534000000 -2.710819000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.711980000000 0.000000000000 0.892793000000 3.785702000000 -0.328870000000 -5.925873000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.554300000000 0.000000000000 1.076605000000 -2.237660000000 -0.373154000000 12.411490000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.113855000000 0.000000000000 -1.549794000000 -2.673774000000 -0.074907000000 -9.777904000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.004449000000 0.000000000000 -1.132114000000 3.479865000000 0.423547000000 3.156362000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.001371000000 0.000000000000 1.056367000000 -0.655094000000 0.612060000000 0.979731000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.453800000000 21.535200000000 13.466700000000 5.421240000000 2.163900000000 1.507200000000 1.352500000000 0.785212000000 0.410112000000 0.213135000000 0.100773000000 0.047586000000 0.022180000000 0.010300000000
|
|
|
|
0.000000000000 0.000000000000 0.002602000000 -0.000996000000 -0.003435000000 -0.001448000000 -0.000486000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.022677000000 0.010538000000 0.024563000000 -0.013559000000 0.005547000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.076500000000 -0.039014000000 -0.077203000000 0.089257000000 -0.021002000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.280507000000 0.155843000000 0.298436000000 -0.474982000000 0.084037000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.469169000000 -0.327453000000 -0.905958000000 2.605239000000 -0.167294000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.472696000000 -0.389786000000 -0.469398000000 -2.876904000000 -0.191041000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.199881000000 0.055259000000 1.627774000000 -0.430711000000 -0.060141000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.032822000000 0.645345000000 0.127579000000 2.414158000000 0.208823000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004521000000 0.439233000000 -0.867094000000 -1.049477000000 0.450552000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000209000000 0.045869000000 -0.195243000000 -0.353584000000 0.405832000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
46.145500000000 17.445800000000 10.890800000000 5.401040000000 3.087600000000 1.704940000000 1.189600000000 0.897325000000 0.456130000000 0.223257000000 0.104833000000 0.046123000000 0.020300000000
|
|
|
|
0.000000000000 0.000000000000 0.000069000000 0.000966000000 0.000246000000 -0.000131000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001052000000 -0.010591000000 -0.002701000000 0.001644000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.010034000000 0.046248000000 0.019836000000 -0.012699000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.062402000000 -0.226828000000 -0.126328000000 0.076776000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.180122000000 1.602583000000 0.637701000000 -0.252649000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.321120000000 -1.345041000000 0.448660000000 -0.490683000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.340541000000 -0.787890000000 -1.012769000000 -0.078928000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.256672000000 1.668293000000 -0.327519000000 0.481454000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.127741000000 -0.557043000000 0.683500000000 0.452413000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.995700000000 1.092600000000 0.598200000000 0.226800000000 0.086000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.418000000000 1.168200000000 0.475900000000 0.193900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.188600000000 0.916400000000 0.383700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Os:aug-cc-pwCV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 10 9 6 5 4 3
|
|
19 16 14 6 5 4 3
|
|
|
|
227.216000000000 88.918000000000 55.398000000000 34.504700000000 21.549800000000 13.342900000000 7.293980000000 5.677800000000 4.470790000000 3.340000000000 2.503440000000 1.504130000000 0.880849000000 0.511278000000 0.278537000000 0.131716000000 0.062629000000 0.029578000000 0.014000000000
|
|
|
|
0.000000000000 0.000000000000 -0.000008000000 0.000057000000 0.000011000000 -0.000001000000 0.000302000000 0.002271000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000650000000 -0.000527000000 -0.000486000000 -0.000153000000 -0.004658000000 -0.038304000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.005763000000 -0.000276000000 0.003837000000 0.001612000000 0.017112000000 0.161446000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.039584000000 0.023758000000 -0.025295000000 -0.012398000000 -0.016172000000 -0.385496000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.189994000000 -0.161242000000 0.123288000000 0.063176000000 -0.116432000000 0.550072000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.439355000000 0.423859000000 -0.296718000000 -0.152064000000 0.408133000000 -0.504764000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.216219000000 -0.212858000000 0.176435000000 0.082946000000 0.105712000000 2.400211000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.636981000000 -0.841138000000 0.425776000000 0.231495000000 -2.038503000000 -8.228054000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.085679000000 -0.354718000000 0.181215000000 0.033493000000 -0.183249000000 11.797390000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.552046000000 2.501225000000 -0.773249000000 -0.252302000000 8.804890000000 -0.052060000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.588024000000 1.520604000000 -0.949667000000 -0.323727000000 -10.015169000000 -19.917148000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.261456000000 -4.707743000000 -0.049156000000 -0.236327000000 -0.230210000000 25.595469000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.038637000000 0.517318000000 1.748015000000 0.072930000000 7.027432000000 -15.058025000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002583000000 2.801150000000 0.474502000000 0.477258000000 -4.755567000000 3.567359000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000985000000 -1.053094000000 -1.020645000000 0.541562000000 0.384660000000 1.540474000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
50.587400000000 31.590600000000 19.730500000000 12.324800000000 7.698240000000 5.051800000000 4.763220000000 3.159800000000 1.680220000000 0.933186000000 0.498904000000 0.248449000000 0.115623000000 0.052926000000 0.023864000000 0.010800000000
|
|
|
|
0.000000000000 0.000000000000 -0.000178000000 0.000048000000 0.005852000000 0.000471000000 0.028700000000 0.000052000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003185000000 -0.001430000000 -0.027333000000 -0.000506000000 -0.152639000000 -0.000917000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.028418000000 0.014556000000 0.047374000000 -0.016562000000 0.466640000000 0.008310000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.119154000000 -0.064483000000 0.013389000000 0.095449000000 -1.073696000000 -0.035772000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.117017000000 0.067825000000 0.041460000000 -0.094980000000 1.466588000000 0.037631000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.217589000000 0.118880000000 -0.635823000000 -0.245395000000 -0.347588000000 0.063516000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.360901000000 -0.239648000000 2.560061000000 0.637381000000 -4.451583000000 -0.124710000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.482662000000 -0.399974000000 -1.601982000000 0.879736000000 8.624380000000 -0.190151000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.283967000000 -0.115049000000 -2.035028000000 -1.278090000000 -7.275489000000 -0.112545000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.063246000000 0.592527000000 2.824202000000 -0.783238000000 2.751510000000 0.146815000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.004267000000 0.541526000000 -0.767058000000 0.960801000000 0.564700000000 0.435447000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000846000000 0.079822000000 -0.506330000000 0.282843000000 -1.063380000000 0.455071000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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|
|
|
34.725100000000 18.492100000000 11.547000000000 5.302380000000 4.537500000000 2.837900000000 1.807660000000 1.050820000000 0.599215000000 0.326935000000 0.169993000000 0.084574000000 0.039493000000 0.018400000000
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0.000000000000 0.000000000000 0.000177000000 0.009297000000 0.003089000000 -0.000255000000 -0.000377000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 -0.001460000000 -0.044347000000 -0.017507000000 0.001895000000 0.002675000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.009081000000 0.048234000000 0.049284000000 -0.010955000000 -0.016525000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 -0.062614000000 0.222754000000 -0.230521000000 0.076190000000 0.126465000000 0.000000000000 0.000000000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.142272000000 -3.045880000000 1.269792000000 -0.191964000000 -0.497588000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.249472000000 4.890384000000 -0.074486000000 -0.402239000000 -0.615952000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.297392000000 -2.399366000000 -2.027044000000 -0.270585000000 0.511729000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.274411000000 -1.052421000000 1.191385000000 0.202670000000 0.830007000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.190530000000 1.829737000000 0.743596000000 0.497495000000 -0.172838000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.085011000000 -0.471489000000 -0.693014000000 0.321002000000 -0.599571000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.842200000000 1.562000000000 0.858400000000 0.471800000000 0.179000000000 0.067900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.812300000000 1.554500000000 0.859300000000 0.337500000000 0.132600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.587400000000 1.414000000000 0.577700000000 0.236000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.576400000000 1.220600000000 0.578300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Os:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 3 2
|
|
7 6 5
|
|
|
|
15.286736000000 12.700638000000 5.709483250400 1.068922874400 0.467835437490 0.132534569920 0.047101982911
|
|
|
|
-1.064711448500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.843319326900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.936279000000 6.303641000000 1.435157967600 0.684427497220 0.283473949740 0.058100000000
|
|
|
|
0.338993696590 0.000000000000 0.000000000000
|
|
-0.563794383450 0.000000000000 0.000000000000
|
|
0.523600405770 0.000000000000 0.000000000000
|
|
0.524453398210 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.580815000000 3.196165000000 1.055022635400 0.415884066180 0.146535078680
|
|
|
|
-0.427739322620 0.000000000000
|
|
0.445014039920 0.000000000000
|
|
0.436894597220 0.000000000000
|
|
0.482206057988 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 2 1
|
|
7 6 5 1
|
|
|
|
15.286736000000 12.700638000000 5.709483250400 1.068922874400 0.467835437490 0.132534569920 0.047101982911
|
|
|
|
-1.064711448500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.843319326900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.936279000000 6.303641000000 1.435157967600 0.684427497220 0.283473949740 0.058100000000
|
|
|
|
0.338993696590 0.000000000000 0.000000000000
|
|
-0.563794383450 0.000000000000 0.000000000000
|
|
0.523600405770 0.000000000000 0.000000000000
|
|
0.524453398210 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.580815000000 3.196165000000 1.055022635400 0.415884066180 0.146535078680
|
|
|
|
-0.427739322620 0.000000000000
|
|
0.445014039920 0.000000000000
|
|
0.436894597220 0.000000000000
|
|
0.482206057988 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.550650000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
8 7 6 1
|
|
|
|
30.000000000000 27.000000000000 13.524730005000 5.240288347200 1.130666124500 0.516899669170 0.132229535450 0.047220318801
|
|
|
|
0.322130048040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.479229181370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.474659468370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.500000000000 14.000000000000 5.545829042000 1.413950221500 0.681366867650 0.309114526470 0.052000000000
|
|
|
|
0.160164633760 0.000000000000 0.000000000000 0.000000000000
|
|
-0.232015204020 0.000000000000 0.000000000000 0.000000000000
|
|
0.297725872740 0.000000000000 0.000000000000 0.000000000000
|
|
-0.542532381760 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.294505948700 6.306039743000 1.489010911000 0.673153906070 0.285908052220 0.110580120510
|
|
|
|
0.069648222110 0.000000000000 0.000000000000
|
|
-0.164442296300 0.000000000000 0.000000000000
|
|
0.551545410330 0.000000000000 0.000000000000
|
|
0.884613702910 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550650000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
8 7 6 2 1
|
|
|
|
30.000000000000 27.000000000000 13.524730005000 5.240288347200 1.130666124500 0.516899669170 0.132229535450 0.047220318801
|
|
|
|
0.322130048040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.479229181370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.474659468370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.500000000000 14.000000000000 5.545829042000 1.413950221500 0.681366867650 0.309114526470 0.052000000000
|
|
|
|
0.160164633760 0.000000000000 0.000000000000 0.000000000000
|
|
-0.232015204020 0.000000000000 0.000000000000 0.000000000000
|
|
0.297725872740 0.000000000000 0.000000000000 0.000000000000
|
|
-0.542532381760 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.294505948700 6.306039743000 1.489010911000 0.673153906070 0.285908052220 0.110580120510
|
|
|
|
0.069648222110 0.000000000000 0.000000000000
|
|
-0.164442296300 0.000000000000 0.000000000000
|
|
0.551545410330 0.000000000000 0.000000000000
|
|
0.884613702910 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.067290000000 0.342220000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.754890000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 6 3 1
|
|
|
|
24.000000000000 18.204262749000 14.048192487000 9.516678695400 4.252940604200 1.299958350200 0.617568501270 0.187853054740 0.087865523960 0.037004242944
|
|
|
|
0.245591329720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.302020492500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.911489600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.830988467990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.500000000000 14.000000000000 5.545829042000 1.413950221500 0.681366867650 0.309114526470 0.090000000000 0.033000000000
|
|
|
|
0.160164633760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.232015204020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297725872740 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.542532381760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.555722652300 6.192725084500 1.491673369800 0.674232415120 0.286357370760 0.110742927070
|
|
|
|
0.055081304746 0.000000000000 0.000000000000 0.000000000000
|
|
-0.150417773740 0.000000000000 0.000000000000 0.000000000000
|
|
0.550872475840 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.380260000000 0.550650000000 0.219680000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.754890000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 6 4 2
|
|
|
|
24.000000000000 18.204262749000 14.048192487000 9.516678695400 4.252940604200 1.299958350200 0.617568501270 0.187853054740 0.087865523960 0.037004242944
|
|
|
|
0.245591329720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.302020492500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.911489600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.830988467990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.500000000000 14.000000000000 5.545829042000 1.413950221500 0.681366867650 0.309114526470 0.090000000000 0.033000000000
|
|
|
|
0.160164633760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.232015204020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297725872740 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.542532381760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.555722652300 6.192725084500 1.491673369800 0.674232415120 0.286357370760 0.110742927070
|
|
|
|
0.055081304746 0.000000000000 0.000000000000 0.000000000000
|
|
-0.150417773740 0.000000000000 0.000000000000 0.000000000000
|
|
0.550872475840 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.380260000000 0.550650000000 0.219680000000 0.087640000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.224970000000 0.428030000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
7 7 5 1
|
|
|
|
15.286736000000 12.700638000000 5.709483250400 1.068922874400 0.467835437490 0.132534569920 0.047101982911
|
|
|
|
-1.064711448500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.843319326900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.936279000000 6.303641000000 1.435157967600 0.684427497220 0.283473949740 0.048000000000 0.128300000000
|
|
|
|
0.338993696590 0.000000000000 0.000000000000 0.000000000000
|
|
-0.563794383450 0.000000000000 0.000000000000 0.000000000000
|
|
0.523600405770 0.000000000000 0.000000000000 0.000000000000
|
|
0.524453398210 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.580815000000 3.196165000000 1.055022635400 0.415884066180 0.146535078680
|
|
|
|
-0.427739322620 0.000000000000
|
|
0.445014039920 0.000000000000
|
|
0.436894597220 0.000000000000
|
|
0.482206057988 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.550650000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 1
|
|
8 8 6 1
|
|
|
|
30.000000000000 27.000000000000 13.524730005000 5.240288347200 1.130666124500 0.516899669170 0.132229535450 0.047220318801
|
|
|
|
0.322130048040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.479229181370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.474659468370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.500000000000 14.000000000000 5.545829042000 1.413950221500 0.681366867650 0.309114526470 0.052000000000 0.020765932045
|
|
|
|
0.160164633760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.232015204020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297725872740 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.542532381760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.294505948700 6.306039743000 1.489010911000 0.673153906070 0.285908052220 0.110580120510
|
|
|
|
0.069648222110 0.000000000000 0.000000000000
|
|
-0.164442296300 0.000000000000 0.000000000000
|
|
0.551545410330 0.000000000000 0.000000000000
|
|
0.884613702910 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550650000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 3 2 1
|
|
8 8 6 2 1
|
|
|
|
30.000000000000 27.000000000000 13.524730005000 5.240288347200 1.130666124500 0.516899669170 0.132229535450 0.047220318801
|
|
|
|
0.322130048040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.479229181370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.474659468370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.500000000000 14.000000000000 5.545829042000 1.413950221500 0.681366867650 0.309114526470 0.052000000000 0.020765932045
|
|
|
|
0.160164633760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.232015204020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297725872740 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.542532381760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.294505948700 6.306039743000 1.489010911000 0.673153906070 0.285908052220 0.110580120510
|
|
|
|
0.069648222110 0.000000000000 0.000000000000
|
|
-0.164442296300 0.000000000000 0.000000000000
|
|
0.551545410330 0.000000000000 0.000000000000
|
|
0.884613702910 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.067290000000 0.342220000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.754890000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 6 3 1
|
|
|
|
24.000000000000 18.204262749000 14.048192487000 9.516678695400 4.252940604200 1.299958350200 0.617568501270 0.187853054740 0.087865523960 0.037004242944
|
|
|
|
0.245591329720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.302020492500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.911489600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.830988467990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.500000000000 14.000000000000 5.545829042000 1.413950221500 0.681366867650 0.309114526470 0.090000000000 0.033000000000
|
|
|
|
0.160164633760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.232015204020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297725872740 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.542532381760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.555722652300 6.192725084500 1.491673369800 0.674232415120 0.286357370760 0.110742927070
|
|
|
|
0.055081304746 0.000000000000 0.000000000000 0.000000000000
|
|
-0.150417773740 0.000000000000 0.000000000000 0.000000000000
|
|
0.550872475840 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.380260000000 0.550650000000 0.219680000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.754890000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 6 4 2
|
|
|
|
24.000000000000 18.204262749000 14.048192487000 9.516678695400 4.252940604200 1.299958350200 0.617568501270 0.187853054740 0.087865523960 0.037004242944
|
|
|
|
0.245591329720 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.302020492500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.911489600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.830988467990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.500000000000 14.000000000000 5.545829042000 1.413950221500 0.681366867650 0.309114526470 0.090000000000 0.033000000000
|
|
|
|
0.160164633760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.232015204020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.297725872740 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.542532381760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.555722652300 6.192725084500 1.491673369800 0.674232415120 0.286357370760 0.110742927070
|
|
|
|
0.055081304746 0.000000000000 0.000000000000 0.000000000000
|
|
-0.150417773740 0.000000000000 0.000000000000 0.000000000000
|
|
0.550872475840 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.380260000000 0.550650000000 0.219680000000 0.087640000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.224970000000 0.428030000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
5 6 3
|
|
|
|
2.222000000000 1.496000000000 0.477400000000 0.243700000000 0.058300000000
|
|
|
|
-1.653803600000 1.604696800000 0.000000000000
|
|
2.067029700000 -2.212038600000 0.000000000000
|
|
0.423201700000 -1.130120900000 0.000000000000
|
|
0.000000000000 1.265455300000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.518000000000 1.460000000000 0.492300000000 0.510000000000 0.098000000000 0.029000000000
|
|
|
|
-0.417734500000 0.000000000000 0.000000000000
|
|
0.943494700000 0.000000000000 0.000000000000
|
|
0.467297600000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.149027900000 0.000000000000
|
|
0.000000000000 1.060361600000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.183000000000 0.449200000000 0.146300000000
|
|
|
|
0.483847000000 0.000000000000
|
|
0.607957300000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 6 3 2
|
|
8 7 6 5 4
|
|
|
|
5.250132730000 3.750094810000 2.678639150000 1.545813640000 0.681006180000 0.463339140000 0.233693460000 0.094593680000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.712260880000 3.736568430000 2.668977450000 1.705766040000 0.610302580000 0.390375550000 0.123954490000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.809771280000 2.721265200000 1.431534950000 0.650897900000 0.436246150000 0.218281080000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.292392230000 2.381404500000 1.206110770000 0.623912310000 0.250365440000
|
|
|
|
-0.528625280000 0.000000000000 0.000000000000
|
|
1.923520400000 0.000000000000 0.000000000000
|
|
0.430777640000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.867344800000 2.048103430000 0.815138510000 0.357973190000
|
|
|
|
-0.299963020000 0.000000000000
|
|
2.130997280000 0.000000000000
|
|
0.176952730000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 7 5 3 1
|
|
8 8 7 5 3 1
|
|
|
|
5.790930000000 3.621310000000 2.621280000000 1.741230000000 0.775210000000 0.456255000000 0.235103000000 0.104574000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.978920000000 5.706510000000 3.597660000000 1.895620000000 1.279200000000 0.325015000000 0.249657000000 0.109322000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.106490000000 5.048960000000 2.520240000000 1.365050000000 0.606732000000 0.383152000000 0.207110000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.843140000000 2.419930000000 1.296430000000 0.574127000000 0.229621000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.055240000000 1.078190000000 0.353253000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.100880000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 7 5 3 2
|
|
8 8 7 5 3 2
|
|
|
|
5.790930000000 3.621310000000 2.621280000000 1.741230000000 0.775210000000 0.456255000000 0.209195000000 0.103337000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.789870000000 5.169120000000 3.558080000000 2.494250000000 1.207870000000 0.583585000000 0.333064000000 0.122316000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.671900000000 4.623040000000 2.653440000000 1.542920000000 0.605605000000 0.397385000000 0.170843000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.135200000000 2.317080000000 1.200590000000 0.647546000000 0.214757000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.797370000000 0.749443000000 0.285694000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.902400000000 0.940731000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 8 7 5 4 3 1
|
|
8 8 7 5 4 3 1
|
|
|
|
5.790930000000 3.621310000000 2.621280000000 1.741230000000 0.775210000000 0.456255000000 0.204035000000 0.101011000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.349400000000 6.324620000000 3.788890000000 2.359880000000 1.121620000000 0.513570000000 0.273378000000 0.112678000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.532770000000 4.521100000000 2.661570000000 1.474110000000 0.582460000000 0.401321000000 0.175703000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.800440000000 2.117690000000 1.260650000000 0.520609000000 0.250352000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.989900000000 1.078150000000 0.533891000000 0.273708000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.390330000000 1.515430000000 0.638165000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.329810000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
4.128600000000 3.522990000000 2.865260000000 1.982140000000 0.987159000000 0.492636000000 0.286236000000 0.123359000000 0.067535700000 0.036079700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.480090000000 4.796350000000 3.704740000000 2.300300000000 1.129950000000 0.592025000000 0.304708000000 0.196891000000 0.073065300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.649250000000 4.961820000000 3.344440000000 1.449130000000 1.130020000000 0.524392000000 0.306893000000 0.173044000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.927680000000 3.113000000000 2.000110000000 1.214950000000 0.631431000000 0.295689000000 0.145991000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.720660000000 2.324920000000 1.340650000000 0.564173000000 0.282612000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.219280000000 2.220070000000 1.017230000000 0.507089000000 0.227845000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.018310000000 0.766244000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 3 1
|
|
9 9 8 5 3 1
|
|
|
|
5.790930000000 3.621310000000 2.621280000000 1.741230000000 0.775210000000 0.456255000000 0.235103000000 0.104574000000 0.050883100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.978920000000 5.706510000000 3.597660000000 1.895620000000 1.279200000000 0.325015000000 0.249657000000 0.109322000000 0.065798900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.106490000000 5.048960000000 2.520240000000 1.365050000000 0.606732000000 0.383152000000 0.207110000000 0.075084300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.843140000000 2.419930000000 1.296430000000 0.574127000000 0.229621000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.055240000000 1.078190000000 0.353253000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.100880000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 3 2
|
|
9 9 8 5 3 2
|
|
|
|
5.790930000000 3.621310000000 2.621280000000 1.741230000000 0.775210000000 0.456255000000 0.209195000000 0.103337000000 0.014618400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.789870000000 5.169120000000 3.558080000000 2.494250000000 1.207870000000 0.583585000000 0.333064000000 0.122316000000 0.078053500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.671900000000 4.623040000000 2.653440000000 1.542920000000 0.605605000000 0.397385000000 0.170843000000 0.014349100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.135200000000 2.317080000000 1.200590000000 0.647546000000 0.214757000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.797370000000 0.749443000000 0.285694000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.902400000000 0.940731000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 9 8 5 4 3 1
|
|
9 9 8 5 4 3 1
|
|
|
|
5.790930000000 3.621310000000 2.621280000000 1.741230000000 0.775210000000 0.456255000000 0.204035000000 0.101011000000 0.014618400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.349400000000 6.324620000000 3.788890000000 2.359880000000 1.121620000000 0.513570000000 0.273378000000 0.112678000000 0.078053500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.532770000000 4.521100000000 2.661570000000 1.474110000000 0.582460000000 0.401321000000 0.175703000000 0.014349100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.800440000000 2.117690000000 1.260650000000 0.520609000000 0.250352000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.989900000000 1.078150000000 0.533891000000 0.273708000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.390330000000 1.515430000000 0.638165000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.329810000000
|
|
|
|
1.000000000000
|
|
|
|
Os:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
4.128600000000 3.522990000000 2.865260000000 1.982140000000 0.987159000000 0.492636000000 0.286236000000 0.123359000000 0.067535700000 0.036079700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.480090000000 4.796350000000 3.704740000000 2.300300000000 1.129950000000 0.592025000000 0.304708000000 0.196891000000 0.073065300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.649250000000 4.961820000000 3.344440000000 1.449130000000 1.130020000000 0.524392000000 0.306893000000 0.173044000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.927680000000 3.113000000000 2.000110000000 1.214950000000 0.631431000000 0.295689000000 0.145991000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.720660000000 2.324920000000 1.340650000000 0.564173000000 0.282612000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.219280000000 2.220070000000 1.017230000000 0.507089000000 0.227845000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.018310000000 0.766244000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 9 9 7 4 3 2
|
|
13 12 11 9 5 3 2
|
|
|
|
36.510781600000 22.530508800000 13.903559900000 8.579968300000 5.294799500000 3.267510800000 2.016451200000 1.244403200000 0.767956700000 0.473929800000 0.292477600000 0.180497800000 0.111391300000
|
|
|
|
0.014787022300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.120631052800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.992587272300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
59.611367400000 33.106134500000 18.386368600000 10.211527200000 5.671420200000 3.149912500000 1.749483500000 0.971684000000 0.539688600000 0.299753000000 0.166488800000 0.092471300000
|
|
|
|
0.005036379500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.027353217000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186512808400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.982058760300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.699420300000 19.826345000000 11.011149500000 6.115474500000 3.396519900000 1.886442900000 1.047750000000 0.581936000000 0.323217800000 0.179521600000 0.099710000000
|
|
|
|
0.023164692400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.181613466600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.983097119200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
19.413960300000 10.303120000000 5.468053300000 2.901689200000 1.465104800000 0.703857400000 0.373523500000 0.188602100000 0.100088200000
|
|
|
|
0.006331951900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.114198838200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.993437734200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.578274100000 2.476041000000 1.232925400000 0.614113600000 0.297722600000
|
|
|
|
0.110707024000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.683664512100 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.721350670400 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.169444972800 1.547936693200 0.756002400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.422396933900 0.931691100000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Os:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 5 5 2 3
|
|
11 5 5 3 3
|
|
|
|
26.000480900000 15.915413500000 9.362007700000 5.303996800000 3.113046800000 1.905558100000 1.120916500000 0.586457500000 0.256515900000 0.134207700000 0.078945700000
|
|
|
|
0.000000000000 0.471183600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -2.479334500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 5.809943300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -5.326506500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.594746300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 3.511866400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.568210600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.818797100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.272715800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.032695400000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001024900000
|
|
|
|
9.583825400000 3.165917200000 1.031139300000 0.333035600000 0.107264500000
|
|
|
|
0.017083100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.044520100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.062031100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.015338400000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002393000000
|
|
|
|
8.047629900000 2.309097900000 0.706243000000 0.224905800000 0.072619500000
|
|
|
|
0.003646000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.012126500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.012150100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.004219700000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000066600000
|
|
|
|
1.605677600000 0.563675700000 0.196642500000
|
|
|
|
-0.019760800000 0.000000000000
|
|
0.015396000000 0.000000000000
|
|
0.000000000000 0.000258800000
|
|
|
|
1.914833100000 0.741106200000 0.285040900000
|
|
|
|
0.069027900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.028550200000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002584900000
|
|
|
|
Os:def2-ECP-60
|
|
Stuttgart-Koeln ECP
|
|
*
|
|
NCORE = 60 LMAX =3
|
|
f-ul
|
|
18.909457010000 2 2.767075100000
|
|
s-ul
|
|
885.405719140000 2 13.875753900000
|
|
25.967040140000 2 6.937876900000
|
|
-18.909457010000 2 2.767075100000
|
|
p-ul
|
|
320.083901850000 2 10.193792600000
|
|
26.148764930000 2 5.096896200000
|
|
-18.909457010000 2 2.767075100000
|
|
d-ul
|
|
115.044843130000 2 7.099238460000
|
|
13.622574570000 2 3.549619230000
|
|
-18.909457010000 2 2.767075100000
|
|
*
|
|
|
|
Os:LANL2DZ-ECP-60
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 60 LMAX =4
|
|
g-ul
|
|
-0.153729300000 1 848.874329200000
|
|
-1642.969554200000 2 400.464000400000
|
|
-336.795456700000 2 58.035946600000
|
|
-94.983902700000 2 12.045468200000
|
|
-10.351621800000 2 3.444251200000
|
|
s-ul
|
|
3.153729300000 0 216.267224900000
|
|
25.994823300000 1 343.858209800000
|
|
859.486575600000 2 136.052360600000
|
|
380.137650400000 2 35.038945700000
|
|
242.701066600000 2 4.472445200000
|
|
-125.175310700000 2 3.767511900000
|
|
p-ul
|
|
2.153729300000 0 326.060013400000
|
|
62.868427500000 1 95.633020600000
|
|
293.132298700000 2 32.526104300000
|
|
264.464838800000 2 3.769973000000
|
|
-172.642031400000 2 3.389585900000
|
|
d-ul
|
|
3.153729300000 0 131.031992900000
|
|
45.339920000000 1 89.246490300000
|
|
335.857503200000 2 46.397698000000
|
|
166.303745700000 2 14.186605300000
|
|
49.023782500000 2 3.766884300000
|
|
f-ul
|
|
3.955798200000 0 134.736814800000
|
|
51.952195700000 1 73.877131800000
|
|
314.255586600000 2 38.103042500000
|
|
147.183989400000 2 10.533769500000
|
|
13.962294700000 2 2.333824600000
|
|
*
|
|
|
|
Os:MCDHF-ECP-60
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 60 LMAX =5
|
|
h-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
424.390376000000 2 13.002001000000
|
|
57.122503000000 2 6.962763000000
|
|
p-ul
|
|
88.279003000000 2 10.498941000000
|
|
176.486064000000 2 9.992523000000
|
|
11.715012000000 2 6.588248000000
|
|
22.915006000000 2 5.037167000000
|
|
d-ul
|
|
44.777708000000 2 7.083441000000
|
|
67.153648000000 2 6.721179000000
|
|
5.550387000000 2 3.794626000000
|
|
8.220104000000 2 3.748125000000
|
|
f-ul
|
|
8.328332000000 2 2.826276000000
|
|
11.103102000000 2 2.781198000000
|
|
g-ul
|
|
-9.181343000000 2 4.496981000000
|
|
-11.361604000000 2 4.467738000000
|
|
*
|
|
|