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
Ir: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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36.057700000000 22.551600000000 14.111600000000 5.044750000000 1.244170000000 0.576924000000 0.139466000000 0.049740000000
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0.017289000000 -0.004948000000 0.029055000000 0.000000000000
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-0.135991000000 0.043124000000 -0.154679000000 0.000000000000
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0.338669000000 -0.113803000000 0.311673000000 0.000000000000
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-0.794169000000 0.295318000000 -0.703929000000 0.000000000000
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0.908001000000 -0.473218000000 1.816116000000 0.000000000000
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0.437807000000 -0.284000000000 -1.029111000000 0.000000000000
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0.018769000000 0.635188000000 -1.439318000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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9.585800000000 6.140880000000 1.497600000000 0.714144000000 0.312066000000 0.115160000000 0.041277000000
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0.125651000000 -0.037939000000 -0.074003000000 0.000000000000
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-0.343306000000 0.106987000000 0.210179000000 0.000000000000
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0.553678000000 -0.208367000000 -0.461267000000 0.000000000000
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0.491042000000 -0.221772000000 -0.376867000000 0.000000000000
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0.122837000000 0.126652000000 0.652112000000 0.000000000000
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0.003378000000 0.610368000000 0.607386000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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9.960690000000 6.243030000000 1.563170000000 0.681940000000 0.273446000000 0.098008000000
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0.015463000000 -0.019801000000 0.000000000000
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-0.063120000000 0.077702000000 0.000000000000
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0.292309000000 -0.425240000000 0.000000000000
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0.452748000000 -0.433187000000 0.000000000000
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0.357159000000 0.475247000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.712700000000
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1.000000000000
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Ir: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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34.204800000000 21.376800000000 13.362400000000 8.348350000000 4.731630000000 1.307850000000 0.624334000000 0.193871000000 0.087949000000 0.037539000000
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0.017330000000 -0.006001000000 0.005700000000 -0.000145000000 0.000000000000
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-0.153203000000 0.053885000000 0.018686000000 0.000155000000 0.000000000000
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0.441933000000 -0.160602000000 -0.109882000000 0.000458000000 0.000000000000
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-0.188692000000 0.080395000000 -0.126230000000 0.002731000000 0.000000000000
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-0.712225000000 0.257594000000 0.787639000000 -0.011160000000 0.000000000000
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0.852905000000 -0.423751000000 -1.702767000000 0.032263000000 0.000000000000
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0.499746000000 -0.348354000000 0.438334000000 -0.030980000000 0.000000000000
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0.035249000000 0.280031000000 2.100408000000 -0.001926000000 0.000000000000
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-0.007078000000 0.654557000000 -1.231866000000 0.024447000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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20.720400000000 12.967700000000 5.722240000000 1.550380000000 0.782660000000 0.385515000000 0.170609000000 0.072829000000 0.030571000000
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-0.013202000000 0.003520000000 0.006862000000 0.012146000000 0.000000000000
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0.073952000000 -0.021520000000 -0.042229000000 -0.072302000000 0.000000000000
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-0.284312000000 0.089092000000 0.177147000000 0.312105000000 0.000000000000
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0.510223000000 -0.192418000000 -0.420113000000 -1.124984000000 0.000000000000
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0.479502000000 -0.208967000000 -0.438197000000 0.009284000000 0.000000000000
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0.169772000000 0.004673000000 0.403453000000 1.653301000000 0.000000000000
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0.016668000000 0.382846000000 0.704815000000 -0.652786000000 0.000000000000
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0.001242000000 0.539963000000 0.169273000000 -0.616642000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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91.412500000000 9.730130000000 6.077120000000 1.688200000000 0.823786000000 0.382068000000 0.166965000000 0.067231000000
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0.000024000000 -0.000013000000 -0.000008000000 0.000000000000
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0.015217000000 -0.018313000000 0.030614000000 0.000000000000
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-0.065724000000 0.078022000000 -0.130179000000 0.000000000000
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0.234005000000 -0.325446000000 0.776697000000 0.000000000000
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0.384535000000 -0.479395000000 0.104645000000 0.000000000000
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0.355849000000 0.139148000000 -1.060265000000 0.000000000000
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0.211976000000 0.583134000000 0.169716000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.175900000000 0.384700000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.957700000000
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1.000000000000
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Ir: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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99.398200000000 59.734800000000 37.306400000000 23.311200000000 13.495900000000 7.604980000000 4.531330000000 2.308710000000 1.360110000000 0.732298000000 0.381352000000 0.164030000000 0.073729000000 0.033198000000
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0.000458000000 -0.000120000000 0.000221000000 -0.000511000000 -0.013215000000 0.000000000000
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-0.004606000000 0.001316000000 -0.000199000000 0.001538000000 0.078391000000 0.000000000000
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0.031610000000 -0.009963000000 -0.011327000000 0.013020000000 -0.211188000000 0.000000000000
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-0.142872000000 0.047875000000 0.079476000000 -0.113355000000 0.285861000000 0.000000000000
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0.394281000000 -0.138563000000 -0.253494000000 0.379589000000 -0.237987000000 0.000000000000
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-0.212758000000 0.083083000000 0.128984000000 -0.147920000000 1.280034000000 0.000000000000
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-0.691287000000 0.256974000000 0.590961000000 -1.163182000000 -4.314861000000 0.000000000000
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0.044586000000 -0.029297000000 -0.059375000000 0.149115000000 5.663222000000 0.000000000000
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0.726713000000 -0.339601000000 -1.062643000000 4.096377000000 1.541941000000 0.000000000000
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0.526805000000 -0.360403000000 -0.973178000000 -3.381261000000 -10.348014000000 0.000000000000
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0.108253000000 -0.056252000000 1.718860000000 -1.677450000000 9.566034000000 0.000000000000
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0.005580000000 0.421868000000 0.936750000000 3.175501000000 -3.587635000000 0.000000000000
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0.001306000000 0.603620000000 -1.008248000000 -0.745463000000 -0.522110000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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36.409700000000 22.755800000000 14.228400000000 5.596090000000 1.597300000000 0.837888000000 0.441129000000 0.234466000000 0.111515000000 0.052836000000 0.024616000000
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0.002387000000 -0.000436000000 -0.001053000000 -0.003920000000 0.008066000000 0.000000000000
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-0.020638000000 0.005163000000 0.010830000000 0.025835000000 -0.011499000000 0.000000000000
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0.070278000000 -0.020050000000 -0.040392000000 -0.078518000000 -0.053757000000 0.000000000000
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-0.279805000000 0.087931000000 0.176666000000 0.327676000000 0.471509000000 0.000000000000
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0.473925000000 -0.178980000000 -0.399247000000 -1.098593000000 -2.876440000000 0.000000000000
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0.471065000000 -0.198051000000 -0.407781000000 -0.232500000000 3.625036000000 0.000000000000
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0.197803000000 -0.060312000000 0.139232000000 1.672564000000 -0.392586000000 0.000000000000
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0.033830000000 0.214388000000 0.641188000000 -0.084567000000 -2.003791000000 0.000000000000
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0.005113000000 0.454626000000 0.401408000000 -0.801544000000 0.941972000000 0.000000000000
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-0.000272000000 0.401872000000 0.040813000000 -0.197693000000 0.397035000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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52.973100000000 19.052100000000 11.859800000000 5.718600000000 1.805750000000 0.957162000000 0.490166000000 0.241641000000 0.114204000000 0.050540000000
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0.000069000000 -0.000138000000 0.000433000000 -0.000501000000 0.000000000000
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-0.000869000000 0.001527000000 -0.004496000000 0.005787000000 0.000000000000
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0.008841000000 -0.011159000000 0.021599000000 -0.031809000000 0.000000000000
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-0.061444000000 0.072916000000 -0.121471000000 0.198340000000 0.000000000000
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0.189744000000 -0.257059000000 0.602780000000 -1.505647000000 0.000000000000
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0.328166000000 -0.466392000000 0.450318000000 1.136515000000 0.000000000000
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0.337520000000 -0.075304000000 -0.895685000000 0.910354000000 0.000000000000
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0.247460000000 0.416071000000 -0.418767000000 -1.428503000000 0.000000000000
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0.119903000000 0.462800000000 0.552530000000 0.120168000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.519600000000 0.629800000000 0.261000000000
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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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1.540300000000 0.544200000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.033000000000
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1.000000000000
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Ir: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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361.168000000000 95.867400000000 59.852700000000 36.825200000000 23.013300000000 13.681000000000 7.245610000000 4.528160000000 2.498780000000 1.553090000000 0.942302000000 0.546088000000 0.270793000000 0.134753000000 0.064553000000 0.030596000000
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0.000004000000 -0.000003000000 -0.000012000000 -0.000043000000 0.000158000000 0.000823000000 0.000000000000
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0.000422000000 -0.000101000000 0.000022000000 0.000912000000 -0.004561000000 -0.026425000000 0.000000000000
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-0.004030000000 0.001137000000 0.001184000000 -0.002422000000 0.019069000000 0.120460000000 0.000000000000
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0.030726000000 -0.009740000000 -0.016253000000 -0.012375000000 -0.027830000000 -0.301383000000 0.000000000000
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-0.149344000000 0.050247000000 0.094335000000 0.119132000000 -0.077085000000 0.406518000000 0.000000000000
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0.388565000000 -0.136601000000 -0.266941000000 -0.373490000000 0.377698000000 -0.312666000000 0.000000000000
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-0.220230000000 0.087404000000 0.167106000000 0.184279000000 0.246792000000 2.599409000000 0.000000000000
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-0.657894000000 0.242029000000 0.518499000000 0.984765000000 -2.951889000000 -10.170639000000 0.000000000000
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-0.027908000000 0.005891000000 0.081877000000 0.390331000000 1.791566000000 19.671604000000 0.000000000000
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0.544968000000 -0.251430000000 -0.765588000000 -3.314899000000 8.444036000000 -12.590385000000 0.000000000000
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0.567857000000 -0.317126000000 -1.175302000000 -0.636764000000 -12.750228000000 -9.039880000000 0.000000000000
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0.278194000000 -0.230550000000 0.439020000000 4.706201000000 3.677899000000 18.197390000000 0.000000000000
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0.034587000000 0.092132000000 1.667921000000 -1.271821000000 4.667214000000 -13.030538000000 0.000000000000
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0.000684000000 0.474262000000 0.162300000000 -2.219615000000 -4.517776000000 5.036702000000 0.000000000000
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0.001707000000 0.525120000000 -0.911444000000 1.051606000000 0.586035000000 0.654403000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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53.148900000000 33.180700000000 20.720300000000 12.941100000000 8.082510000000 4.970270000000 1.777100000000 0.995010000000 0.536546000000 0.271067000000 0.127252000000 0.058607000000 0.026454000000
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-0.000103000000 0.000039000000 -0.000030000000 -0.001126000000 0.004616000000 0.046573000000 0.000000000000
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0.002582000000 -0.000816000000 -0.001039000000 0.004011000000 -0.021260000000 -0.244606000000 0.000000000000
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-0.025028000000 0.007766000000 0.013704000000 0.006105000000 0.032468000000 0.720611000000 0.000000000000
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0.109232000000 -0.034578000000 -0.065311000000 -0.075775000000 0.040921000000 -1.572217000000 0.000000000000
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-0.105416000000 0.036039000000 0.067743000000 0.066590000000 0.009131000000 2.185610000000 0.000000000000
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-0.225920000000 0.069103000000 0.141607000000 0.298519000000 -0.675423000000 -0.956467000000 0.000000000000
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0.365215000000 -0.133560000000 -0.291934000000 -0.807621000000 3.076879000000 -4.100195000000 0.000000000000
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0.481056000000 -0.198811000000 -0.452700000000 -0.771162000000 -2.641856000000 8.785089000000 0.000000000000
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0.282032000000 -0.114168000000 -0.036481000000 1.451364000000 -1.207511000000 -8.088665000000 0.000000000000
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0.064584000000 0.153545000000 0.622833000000 0.560193000000 2.594541000000 3.587920000000 0.000000000000
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0.004889000000 0.440551000000 0.491810000000 -0.931102000000 -0.817603000000 0.104520000000 0.000000000000
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0.000782000000 0.450228000000 0.071176000000 -0.266594000000 -0.463134000000 -0.891261000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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43.813000000000 19.899100000000 12.426200000000 5.640270000000 1.879450000000 1.069250000000 0.599554000000 0.325908000000 0.170702000000 0.086184000000 0.041037000000
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0.000119000000 -0.000192000000 0.000601000000 0.001992000000 0.006607000000 0.000000000000
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-0.001127000000 0.001604000000 -0.004462000000 -0.014470000000 -0.041680000000 0.000000000000
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0.008171000000 -0.009807000000 0.018711000000 0.044312000000 0.054054000000 0.000000000000
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-0.061652000000 0.072261000000 -0.120343000000 -0.221094000000 0.183177000000 0.000000000000
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0.161880000000 -0.212639000000 0.507094000000 1.385502000000 -2.848781000000 0.000000000000
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0.275633000000 -0.414328000000 0.568651000000 -0.449236000000 4.768186000000 0.000000000000
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0.304219000000 -0.207293000000 -0.557230000000 -1.611168000000 -2.681170000000 0.000000000000
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0.259094000000 0.216640000000 -0.705752000000 1.007238000000 -0.602147000000 0.000000000000
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0.167286000000 0.450328000000 0.089764000000 0.700040000000 1.441589000000 0.000000000000
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0.068865000000 0.326047000000 0.571388000000 -0.510352000000 -0.158095000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.801200000000 0.878100000000 0.428100000000 0.208700000000
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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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2.150300000000 0.913900000000 0.388400000000
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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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1.676200000000 0.656200000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
|
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1.379600000000
|
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|
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1.000000000000
|
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|
|
Ir:aug-cc-pVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
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5 5 4 2
|
|
9 8 7 2
|
|
|
|
36.057700000000 22.551600000000 14.111600000000 5.044750000000 1.244170000000 0.576924000000 0.139466000000 0.049740000000 0.017700000000
|
|
|
|
0.017289000000 -0.004948000000 0.029055000000 0.000000000000 0.000000000000
|
|
-0.135991000000 0.043124000000 -0.154679000000 0.000000000000 0.000000000000
|
|
0.338669000000 -0.113803000000 0.311673000000 0.000000000000 0.000000000000
|
|
-0.794169000000 0.295318000000 -0.703929000000 0.000000000000 0.000000000000
|
|
0.908001000000 -0.473218000000 1.816116000000 0.000000000000 0.000000000000
|
|
0.437807000000 -0.284000000000 -1.029111000000 0.000000000000 0.000000000000
|
|
0.018769000000 0.635188000000 -1.439318000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.585800000000 6.140880000000 1.497600000000 0.714144000000 0.312066000000 0.115160000000 0.041277000000 0.014800000000
|
|
|
|
0.125651000000 -0.037939000000 -0.074003000000 0.000000000000 0.000000000000
|
|
-0.343306000000 0.106987000000 0.210179000000 0.000000000000 0.000000000000
|
|
0.553678000000 -0.208367000000 -0.461267000000 0.000000000000 0.000000000000
|
|
0.491042000000 -0.221772000000 -0.376867000000 0.000000000000 0.000000000000
|
|
0.122837000000 0.126652000000 0.652112000000 0.000000000000 0.000000000000
|
|
0.003378000000 0.610368000000 0.607386000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.960690000000 6.243030000000 1.563170000000 0.681940000000 0.273446000000 0.098008000000 0.035100000000
|
|
|
|
0.015463000000 -0.019801000000 0.000000000000 0.000000000000
|
|
-0.063120000000 0.077702000000 0.000000000000 0.000000000000
|
|
0.292309000000 -0.425240000000 0.000000000000 0.000000000000
|
|
0.452748000000 -0.433187000000 0.000000000000 0.000000000000
|
|
0.357159000000 0.475247000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.712700000000 0.289800000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
|
|
|
|
Ir:aug-cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 6 5 3 2
|
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11 10 9 3 2
|
|
|
|
34.204800000000 21.376800000000 13.362400000000 8.348350000000 4.731630000000 1.307850000000 0.624334000000 0.193871000000 0.087949000000 0.037539000000 0.016000000000
|
|
|
|
0.017330000000 -0.006001000000 0.005700000000 -0.000145000000 0.000000000000 0.000000000000
|
|
-0.153203000000 0.053885000000 0.018686000000 0.000155000000 0.000000000000 0.000000000000
|
|
0.441933000000 -0.160602000000 -0.109882000000 0.000458000000 0.000000000000 0.000000000000
|
|
-0.188692000000 0.080395000000 -0.126230000000 0.002731000000 0.000000000000 0.000000000000
|
|
-0.712225000000 0.257594000000 0.787639000000 -0.011160000000 0.000000000000 0.000000000000
|
|
0.852905000000 -0.423751000000 -1.702767000000 0.032263000000 0.000000000000 0.000000000000
|
|
0.499746000000 -0.348354000000 0.438334000000 -0.030980000000 0.000000000000 0.000000000000
|
|
0.035249000000 0.280031000000 2.100408000000 -0.001926000000 0.000000000000 0.000000000000
|
|
-0.007078000000 0.654557000000 -1.231866000000 0.024447000000 0.000000000000 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
|
|
|
|
20.720400000000 12.967700000000 5.722240000000 1.550380000000 0.782660000000 0.385515000000 0.170609000000 0.072829000000 0.030571000000 0.012800000000
|
|
|
|
-0.013202000000 0.003520000000 0.006862000000 0.012146000000 0.000000000000 0.000000000000
|
|
0.073952000000 -0.021520000000 -0.042229000000 -0.072302000000 0.000000000000 0.000000000000
|
|
-0.284312000000 0.089092000000 0.177147000000 0.312105000000 0.000000000000 0.000000000000
|
|
0.510223000000 -0.192418000000 -0.420113000000 -1.124984000000 0.000000000000 0.000000000000
|
|
0.479502000000 -0.208967000000 -0.438197000000 0.009284000000 0.000000000000 0.000000000000
|
|
0.169772000000 0.004673000000 0.403453000000 1.653301000000 0.000000000000 0.000000000000
|
|
0.016668000000 0.382846000000 0.704815000000 -0.652786000000 0.000000000000 0.000000000000
|
|
0.001242000000 0.539963000000 0.169273000000 -0.616642000000 0.000000000000 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
|
|
|
|
91.412500000000 9.730130000000 6.077120000000 1.688200000000 0.823786000000 0.382068000000 0.166965000000 0.067231000000 0.027100000000
|
|
|
|
0.000024000000 -0.000013000000 -0.000008000000 0.000000000000 0.000000000000
|
|
0.015217000000 -0.018313000000 0.030614000000 0.000000000000 0.000000000000
|
|
-0.065724000000 0.078022000000 -0.130179000000 0.000000000000 0.000000000000
|
|
0.234005000000 -0.325446000000 0.776697000000 0.000000000000 0.000000000000
|
|
0.384535000000 -0.479395000000 0.104645000000 0.000000000000 0.000000000000
|
|
0.355849000000 0.139148000000 -1.060265000000 0.000000000000 0.000000000000
|
|
0.211976000000 0.583134000000 0.169716000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.175900000000 0.384700000000 0.145200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.957700000000 0.400000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
99.398200000000 59.734800000000 37.306400000000 23.311200000000 13.495900000000 7.604980000000 4.531330000000 2.308710000000 1.360110000000 0.732298000000 0.381352000000 0.164030000000 0.073729000000 0.033198000000 0.014900000000
|
|
|
|
0.000458000000 -0.000120000000 0.000221000000 -0.000511000000 -0.013215000000 0.000000000000 0.000000000000
|
|
-0.004606000000 0.001316000000 -0.000199000000 0.001538000000 0.078391000000 0.000000000000 0.000000000000
|
|
0.031610000000 -0.009963000000 -0.011327000000 0.013020000000 -0.211188000000 0.000000000000 0.000000000000
|
|
-0.142872000000 0.047875000000 0.079476000000 -0.113355000000 0.285861000000 0.000000000000 0.000000000000
|
|
0.394281000000 -0.138563000000 -0.253494000000 0.379589000000 -0.237987000000 0.000000000000 0.000000000000
|
|
-0.212758000000 0.083083000000 0.128984000000 -0.147920000000 1.280034000000 0.000000000000 0.000000000000
|
|
-0.691287000000 0.256974000000 0.590961000000 -1.163182000000 -4.314861000000 0.000000000000 0.000000000000
|
|
0.044586000000 -0.029297000000 -0.059375000000 0.149115000000 5.663222000000 0.000000000000 0.000000000000
|
|
0.726713000000 -0.339601000000 -1.062643000000 4.096377000000 1.541941000000 0.000000000000 0.000000000000
|
|
0.526805000000 -0.360403000000 -0.973178000000 -3.381261000000 -10.348014000000 0.000000000000 0.000000000000
|
|
0.108253000000 -0.056252000000 1.718860000000 -1.677450000000 9.566034000000 0.000000000000 0.000000000000
|
|
0.005580000000 0.421868000000 0.936750000000 3.175501000000 -3.587635000000 0.000000000000 0.000000000000
|
|
0.001306000000 0.603620000000 -1.008248000000 -0.745463000000 -0.522110000000 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
|
|
|
|
36.409700000000 22.755800000000 14.228400000000 5.596090000000 1.597300000000 0.837888000000 0.441129000000 0.234466000000 0.111515000000 0.052836000000 0.024616000000 0.011500000000
|
|
|
|
0.002387000000 -0.000436000000 -0.001053000000 -0.003920000000 0.008066000000 0.000000000000 0.000000000000
|
|
-0.020638000000 0.005163000000 0.010830000000 0.025835000000 -0.011499000000 0.000000000000 0.000000000000
|
|
0.070278000000 -0.020050000000 -0.040392000000 -0.078518000000 -0.053757000000 0.000000000000 0.000000000000
|
|
-0.279805000000 0.087931000000 0.176666000000 0.327676000000 0.471509000000 0.000000000000 0.000000000000
|
|
0.473925000000 -0.178980000000 -0.399247000000 -1.098593000000 -2.876440000000 0.000000000000 0.000000000000
|
|
0.471065000000 -0.198051000000 -0.407781000000 -0.232500000000 3.625036000000 0.000000000000 0.000000000000
|
|
0.197803000000 -0.060312000000 0.139232000000 1.672564000000 -0.392586000000 0.000000000000 0.000000000000
|
|
0.033830000000 0.214388000000 0.641188000000 -0.084567000000 -2.003791000000 0.000000000000 0.000000000000
|
|
0.005113000000 0.454626000000 0.401408000000 -0.801544000000 0.941972000000 0.000000000000 0.000000000000
|
|
-0.000272000000 0.401872000000 0.040813000000 -0.197693000000 0.397035000000 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
|
|
|
|
52.973100000000 19.052100000000 11.859800000000 5.718600000000 1.805750000000 0.957162000000 0.490166000000 0.241641000000 0.114204000000 0.050540000000 0.022400000000
|
|
|
|
0.000069000000 -0.000138000000 0.000433000000 -0.000501000000 0.000000000000 0.000000000000
|
|
-0.000869000000 0.001527000000 -0.004496000000 0.005787000000 0.000000000000 0.000000000000
|
|
0.008841000000 -0.011159000000 0.021599000000 -0.031809000000 0.000000000000 0.000000000000
|
|
-0.061444000000 0.072916000000 -0.121471000000 0.198340000000 0.000000000000 0.000000000000
|
|
0.189744000000 -0.257059000000 0.602780000000 -1.505647000000 0.000000000000 0.000000000000
|
|
0.328166000000 -0.466392000000 0.450318000000 1.136515000000 0.000000000000 0.000000000000
|
|
0.337520000000 -0.075304000000 -0.895685000000 0.910354000000 0.000000000000 0.000000000000
|
|
0.247460000000 0.416071000000 -0.418767000000 -1.428503000000 0.000000000000 0.000000000000
|
|
0.119903000000 0.462800000000 0.552530000000 0.120168000000 0.000000000000 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
|
|
|
|
1.519600000000 0.629800000000 0.261000000000 0.100100000000
|
|
|
|
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
|
|
|
|
1.540300000000 0.544200000000 0.228500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.033000000000 0.449100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
361.168000000000 95.867400000000 59.852700000000 36.825200000000 23.013300000000 13.681000000000 7.245610000000 4.528160000000 2.498780000000 1.553090000000 0.942302000000 0.546088000000 0.270793000000 0.134753000000 0.064553000000 0.030596000000 0.014500000000
|
|
|
|
0.000004000000 -0.000003000000 -0.000012000000 -0.000043000000 0.000158000000 0.000823000000 0.000000000000 0.000000000000
|
|
0.000422000000 -0.000101000000 0.000022000000 0.000912000000 -0.004561000000 -0.026425000000 0.000000000000 0.000000000000
|
|
-0.004030000000 0.001137000000 0.001184000000 -0.002422000000 0.019069000000 0.120460000000 0.000000000000 0.000000000000
|
|
0.030726000000 -0.009740000000 -0.016253000000 -0.012375000000 -0.027830000000 -0.301383000000 0.000000000000 0.000000000000
|
|
-0.149344000000 0.050247000000 0.094335000000 0.119132000000 -0.077085000000 0.406518000000 0.000000000000 0.000000000000
|
|
0.388565000000 -0.136601000000 -0.266941000000 -0.373490000000 0.377698000000 -0.312666000000 0.000000000000 0.000000000000
|
|
-0.220230000000 0.087404000000 0.167106000000 0.184279000000 0.246792000000 2.599409000000 0.000000000000 0.000000000000
|
|
-0.657894000000 0.242029000000 0.518499000000 0.984765000000 -2.951889000000 -10.170639000000 0.000000000000 0.000000000000
|
|
-0.027908000000 0.005891000000 0.081877000000 0.390331000000 1.791566000000 19.671604000000 0.000000000000 0.000000000000
|
|
0.544968000000 -0.251430000000 -0.765588000000 -3.314899000000 8.444036000000 -12.590385000000 0.000000000000 0.000000000000
|
|
0.567857000000 -0.317126000000 -1.175302000000 -0.636764000000 -12.750228000000 -9.039880000000 0.000000000000 0.000000000000
|
|
0.278194000000 -0.230550000000 0.439020000000 4.706201000000 3.677899000000 18.197390000000 0.000000000000 0.000000000000
|
|
0.034587000000 0.092132000000 1.667921000000 -1.271821000000 4.667214000000 -13.030538000000 0.000000000000 0.000000000000
|
|
0.000684000000 0.474262000000 0.162300000000 -2.219615000000 -4.517776000000 5.036702000000 0.000000000000 0.000000000000
|
|
0.001707000000 0.525120000000 -0.911444000000 1.051606000000 0.586035000000 0.654403000000 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
|
|
|
|
53.148900000000 33.180700000000 20.720300000000 12.941100000000 8.082510000000 4.970270000000 1.777100000000 0.995010000000 0.536546000000 0.271067000000 0.127252000000 0.058607000000 0.026454000000 0.011900000000
|
|
|
|
-0.000103000000 0.000039000000 -0.000030000000 -0.001126000000 0.004616000000 0.046573000000 0.000000000000 0.000000000000
|
|
0.002582000000 -0.000816000000 -0.001039000000 0.004011000000 -0.021260000000 -0.244606000000 0.000000000000 0.000000000000
|
|
-0.025028000000 0.007766000000 0.013704000000 0.006105000000 0.032468000000 0.720611000000 0.000000000000 0.000000000000
|
|
0.109232000000 -0.034578000000 -0.065311000000 -0.075775000000 0.040921000000 -1.572217000000 0.000000000000 0.000000000000
|
|
-0.105416000000 0.036039000000 0.067743000000 0.066590000000 0.009131000000 2.185610000000 0.000000000000 0.000000000000
|
|
-0.225920000000 0.069103000000 0.141607000000 0.298519000000 -0.675423000000 -0.956467000000 0.000000000000 0.000000000000
|
|
0.365215000000 -0.133560000000 -0.291934000000 -0.807621000000 3.076879000000 -4.100195000000 0.000000000000 0.000000000000
|
|
0.481056000000 -0.198811000000 -0.452700000000 -0.771162000000 -2.641856000000 8.785089000000 0.000000000000 0.000000000000
|
|
0.282032000000 -0.114168000000 -0.036481000000 1.451364000000 -1.207511000000 -8.088665000000 0.000000000000 0.000000000000
|
|
0.064584000000 0.153545000000 0.622833000000 0.560193000000 2.594541000000 3.587920000000 0.000000000000 0.000000000000
|
|
0.004889000000 0.440551000000 0.491810000000 -0.931102000000 -0.817603000000 0.104520000000 0.000000000000 0.000000000000
|
|
0.000782000000 0.450228000000 0.071176000000 -0.266594000000 -0.463134000000 -0.891261000000 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
|
|
|
|
43.813000000000 19.899100000000 12.426200000000 5.640270000000 1.879450000000 1.069250000000 0.599554000000 0.325908000000 0.170702000000 0.086184000000 0.041037000000 0.019500000000
|
|
|
|
0.000119000000 -0.000192000000 0.000601000000 0.001992000000 0.006607000000 0.000000000000 0.000000000000
|
|
-0.001127000000 0.001604000000 -0.004462000000 -0.014470000000 -0.041680000000 0.000000000000 0.000000000000
|
|
0.008171000000 -0.009807000000 0.018711000000 0.044312000000 0.054054000000 0.000000000000 0.000000000000
|
|
-0.061652000000 0.072261000000 -0.120343000000 -0.221094000000 0.183177000000 0.000000000000 0.000000000000
|
|
0.161880000000 -0.212639000000 0.507094000000 1.385502000000 -2.848781000000 0.000000000000 0.000000000000
|
|
0.275633000000 -0.414328000000 0.568651000000 -0.449236000000 4.768186000000 0.000000000000 0.000000000000
|
|
0.304219000000 -0.207293000000 -0.557230000000 -1.611168000000 -2.681170000000 0.000000000000 0.000000000000
|
|
0.259094000000 0.216640000000 -0.705752000000 1.007238000000 -0.602147000000 0.000000000000 0.000000000000
|
|
0.167286000000 0.450328000000 0.089764000000 0.700040000000 1.441589000000 0.000000000000 0.000000000000
|
|
0.068865000000 0.326047000000 0.571388000000 -0.510352000000 -0.158095000000 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
|
|
|
|
1.801200000000 0.878100000000 0.428100000000 0.208700000000 0.080400000000
|
|
|
|
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
|
|
|
|
2.150300000000 0.913900000000 0.388400000000 0.154900000000
|
|
|
|
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
|
|
|
|
1.676200000000 0.656200000000 0.275400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.379600000000 0.684100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
36.057700000000 22.551600000000 14.111600000000 5.044750000000 1.837500000000 1.244170000000 0.576924000000 0.139466000000 0.049740000000 0.017700000000
|
|
|
|
0.000000000000 0.017289000000 0.029055000000 -0.004948000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.135991000000 -0.154679000000 0.043124000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.338669000000 0.311673000000 -0.113803000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.794169000000 -0.703929000000 0.295318000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.908001000000 1.816116000000 -0.473218000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.437807000000 -1.029111000000 -0.284000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018769000000 -1.439318000000 0.635188000000 0.000000000000 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
|
|
|
|
9.585800000000 6.140880000000 2.040600000000 1.497600000000 0.714144000000 0.312066000000 0.115160000000 0.041277000000 0.014800000000
|
|
|
|
0.000000000000 0.125651000000 -0.074003000000 -0.037939000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.343306000000 0.210179000000 0.106987000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.553678000000 -0.461267000000 -0.208367000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.491042000000 -0.376867000000 -0.221772000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.122837000000 0.652112000000 0.126652000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.003378000000 0.607386000000 0.610368000000 0.000000000000 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
|
|
|
|
9.960690000000 6.243030000000 1.668900000000 1.563170000000 0.681940000000 0.273446000000 0.098008000000 0.035100000000
|
|
|
|
0.000000000000 -0.019801000000 0.015463000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.077702000000 -0.063120000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.425240000000 0.292309000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.433187000000 0.452748000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.475247000000 0.357159000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.752600000000 0.712700000000 0.289800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
34.204800000000 21.376800000000 13.362400000000 8.348350000000 4.731630000000 1.787700000000 1.307850000000 1.120800000000 0.624334000000 0.193871000000 0.087949000000 0.037539000000 0.016000000000
|
|
|
|
0.000000000000 0.000000000000 0.017330000000 0.005700000000 -0.006001000000 -0.000145000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.153203000000 0.018686000000 0.053885000000 0.000155000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.441933000000 -0.109882000000 -0.160602000000 0.000458000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.188692000000 -0.126230000000 0.080395000000 0.002731000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.712225000000 0.787639000000 0.257594000000 -0.011160000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.852905000000 -1.702767000000 -0.423751000000 0.032263000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.499746000000 0.438334000000 -0.348354000000 -0.030980000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.035249000000 2.100408000000 0.280031000000 -0.001926000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.007078000000 -1.231866000000 0.654557000000 0.024447000000 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
|
|
|
|
20.720400000000 12.967700000000 5.722240000000 2.369100000000 1.550380000000 0.998400000000 0.782660000000 0.385515000000 0.170609000000 0.072829000000 0.030571000000 0.012800000000
|
|
|
|
0.000000000000 0.000000000000 -0.013202000000 0.006862000000 0.012146000000 0.003520000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.073952000000 -0.042229000000 -0.072302000000 -0.021520000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.284312000000 0.177147000000 0.312105000000 0.089092000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.510223000000 -0.420113000000 -1.124984000000 -0.192418000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.479502000000 -0.438197000000 0.009284000000 -0.208967000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.169772000000 0.403453000000 1.653301000000 0.004673000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.016668000000 0.704815000000 -0.652786000000 0.382846000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001242000000 0.169273000000 -0.616642000000 0.539963000000 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
|
|
|
|
91.412500000000 9.730130000000 6.077120000000 2.980400000000 1.688200000000 0.961700000000 0.823786000000 0.382068000000 0.166965000000 0.067231000000 0.027100000000
|
|
|
|
0.000000000000 0.000000000000 0.000024000000 -0.000008000000 -0.000013000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015217000000 0.030614000000 -0.018313000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.065724000000 -0.130179000000 0.078022000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.234005000000 0.776697000000 -0.325446000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.384535000000 0.104645000000 -0.479395000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.355849000000 -1.060265000000 0.139148000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.211976000000 0.169716000000 0.583134000000 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
|
|
|
|
1.954100000000 1.018900000000 0.384700000000 0.145200000000
|
|
|
|
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
|
|
|
|
2.292900000000 0.957700000000 0.400000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
99.398200000000 59.734800000000 37.306400000000 23.311200000000 13.495900000000 7.604980000000 4.531330000000 2.308710000000 1.360110000000 1.061400000000 0.732298000000 0.664000000000 0.381352000000 0.164030000000 0.073729000000 0.033198000000 0.014900000000
|
|
|
|
0.000000000000 0.000000000000 0.000458000000 0.000221000000 -0.000511000000 -0.000120000000 -0.013215000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.004606000000 -0.000199000000 0.001538000000 0.001316000000 0.078391000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.031610000000 -0.011327000000 0.013020000000 -0.009963000000 -0.211188000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.142872000000 0.079476000000 -0.113355000000 0.047875000000 0.285861000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.394281000000 -0.253494000000 0.379589000000 -0.138563000000 -0.237987000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.212758000000 0.128984000000 -0.147920000000 0.083083000000 1.280034000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.691287000000 0.590961000000 -1.163182000000 0.256974000000 -4.314861000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.044586000000 -0.059375000000 0.149115000000 -0.029297000000 5.663222000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.726713000000 -1.062643000000 4.096377000000 -0.339601000000 1.541941000000 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 0.526805000000 -0.973178000000 -3.381261000000 -0.360403000000 -10.348014000000 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 0.108253000000 1.718860000000 -1.677450000000 -0.056252000000 9.566034000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.005580000000 0.936750000000 3.175501000000 0.421868000000 -3.587635000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001306000000 -1.008248000000 -0.745463000000 0.603620000000 -0.522110000000 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
|
|
|
|
36.409700000000 22.755800000000 14.228400000000 5.596090000000 2.372100000000 1.597300000000 1.483500000000 0.837888000000 0.441129000000 0.234466000000 0.111515000000 0.052836000000 0.024616000000 0.011500000000
|
|
|
|
0.000000000000 0.000000000000 0.002387000000 -0.001053000000 -0.003920000000 0.008066000000 -0.000436000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.020638000000 0.010830000000 0.025835000000 -0.011499000000 0.005163000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.070278000000 -0.040392000000 -0.078518000000 -0.053757000000 -0.020050000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.279805000000 0.176666000000 0.327676000000 0.471509000000 0.087931000000 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 0.473925000000 -0.399247000000 -1.098593000000 -2.876440000000 -0.178980000000 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 0.471065000000 -0.407781000000 -0.232500000000 3.625036000000 -0.198051000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.197803000000 0.139232000000 1.672564000000 -0.392586000000 -0.060312000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.033830000000 0.641188000000 -0.084567000000 -2.003791000000 0.214388000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.005113000000 0.401408000000 -0.801544000000 0.941972000000 0.454626000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000272000000 0.040813000000 -0.197693000000 0.397035000000 0.401872000000 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
|
|
|
|
52.973100000000 19.052100000000 11.859800000000 5.718600000000 3.280900000000 1.805750000000 1.281200000000 0.957162000000 0.490166000000 0.241641000000 0.114204000000 0.050540000000 0.022400000000
|
|
|
|
0.000000000000 0.000000000000 0.000069000000 0.000433000000 -0.000501000000 -0.000138000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000869000000 -0.004496000000 0.005787000000 0.001527000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.008841000000 0.021599000000 -0.031809000000 -0.011159000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.061444000000 -0.121471000000 0.198340000000 0.072916000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.189744000000 0.602780000000 -1.505647000000 -0.257059000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.328166000000 0.450318000000 1.136515000000 -0.466392000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.337520000000 -0.895685000000 0.910354000000 -0.075304000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.247460000000 -0.418767000000 -1.428503000000 0.416071000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.119903000000 0.552530000000 0.120168000000 0.462800000000 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
|
|
|
|
2.145800000000 1.208600000000 0.680700000000 0.261000000000 0.100100000000
|
|
|
|
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
|
|
|
|
2.629800000000 1.296200000000 0.544200000000 0.228500000000
|
|
|
|
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
|
|
|
|
2.376000000000 1.033000000000 0.449100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
361.168000000000 95.867400000000 59.852700000000 36.825200000000 23.013300000000 13.681000000000 7.245610000000 6.016700000000 4.528160000000 3.270000000000 2.498780000000 1.553090000000 0.942302000000 0.546088000000 0.270793000000 0.134753000000 0.064553000000 0.030596000000 0.014500000000
|
|
|
|
0.000000000000 0.000000000000 0.000004000000 -0.000043000000 -0.000012000000 0.000158000000 -0.000003000000 0.000823000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000422000000 0.000912000000 0.000022000000 -0.004561000000 -0.000101000000 -0.026425000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.004030000000 -0.002422000000 0.001184000000 0.019069000000 0.001137000000 0.120460000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.030726000000 -0.012375000000 -0.016253000000 -0.027830000000 -0.009740000000 -0.301383000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.149344000000 0.119132000000 0.094335000000 -0.077085000000 0.050247000000 0.406518000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.388565000000 -0.373490000000 -0.266941000000 0.377698000000 -0.136601000000 -0.312666000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.220230000000 0.184279000000 0.167106000000 0.246792000000 0.087404000000 2.599409000000 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 -0.657894000000 0.984765000000 0.518499000000 -2.951889000000 0.242029000000 -10.170639000000 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 -0.027908000000 0.390331000000 0.081877000000 1.791566000000 0.005891000000 19.671604000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.544968000000 -3.314899000000 -0.765588000000 8.444036000000 -0.251430000000 -12.590385000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.567857000000 -0.636764000000 -1.175302000000 -12.750228000000 -0.317126000000 -9.039880000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.278194000000 4.706201000000 0.439020000000 3.677899000000 -0.230550000000 18.197390000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.034587000000 -1.271821000000 1.667921000000 4.667214000000 0.092132000000 -13.030538000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000684000000 -2.219615000000 0.162300000000 -4.517776000000 0.474262000000 5.036702000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001707000000 1.051606000000 -0.911444000000 0.586035000000 0.525120000000 0.654403000000 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
|
|
|
|
53.148900000000 33.180700000000 20.720300000000 12.941100000000 8.082510000000 5.373100000000 4.970270000000 3.361000000000 1.777100000000 0.995010000000 0.536546000000 0.271067000000 0.127252000000 0.058607000000 0.026454000000 0.011900000000
|
|
|
|
0.000000000000 0.000000000000 -0.000103000000 -0.000030000000 0.004616000000 -0.001126000000 0.046573000000 0.000039000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002582000000 -0.001039000000 -0.021260000000 0.004011000000 -0.244606000000 -0.000816000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.025028000000 0.013704000000 0.032468000000 0.006105000000 0.720611000000 0.007766000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.109232000000 -0.065311000000 0.040921000000 -0.075775000000 -1.572217000000 -0.034578000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.105416000000 0.067743000000 0.009131000000 0.066590000000 2.185610000000 0.036039000000 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 -0.225920000000 0.141607000000 -0.675423000000 0.298519000000 -0.956467000000 0.069103000000 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 0.365215000000 -0.291934000000 3.076879000000 -0.807621000000 -4.100195000000 -0.133560000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.481056000000 -0.452700000000 -2.641856000000 -0.771162000000 8.785089000000 -0.198811000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.282032000000 -0.036481000000 -1.207511000000 1.451364000000 -8.088665000000 -0.114168000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.064584000000 0.622833000000 2.594541000000 0.560193000000 3.587920000000 0.153545000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004889000000 0.491810000000 -0.817603000000 -0.931102000000 0.104520000000 0.440551000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000782000000 0.071176000000 -0.463134000000 -0.266594000000 -0.891261000000 0.450228000000 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
|
|
|
|
43.813000000000 19.899100000000 12.426200000000 5.640270000000 4.797400000000 3.001200000000 1.879450000000 1.069250000000 0.599554000000 0.325908000000 0.170702000000 0.086184000000 0.041037000000 0.019500000000
|
|
|
|
0.000000000000 0.000000000000 0.000119000000 0.001992000000 0.006607000000 0.000601000000 -0.000192000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001127000000 -0.014470000000 -0.041680000000 -0.004462000000 0.001604000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.008171000000 0.044312000000 0.054054000000 0.018711000000 -0.009807000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.061652000000 -0.221094000000 0.183177000000 -0.120343000000 0.072261000000 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 0.161880000000 1.385502000000 -2.848781000000 0.507094000000 -0.212639000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.275633000000 -0.449236000000 4.768186000000 0.568651000000 -0.414328000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.304219000000 -1.611168000000 -2.681170000000 -0.557230000000 -0.207293000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.259094000000 1.007238000000 -0.602147000000 -0.705752000000 0.216640000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.167286000000 0.700040000000 1.441589000000 0.089764000000 0.450328000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.068865000000 -0.510352000000 -0.158095000000 0.571388000000 0.326047000000 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
|
|
|
|
3.232200000000 1.781700000000 0.982100000000 0.541400000000 0.208700000000 0.080400000000
|
|
|
|
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
|
|
|
|
3.049400000000 1.723000000000 0.973500000000 0.388400000000 0.154900000000
|
|
|
|
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
|
|
|
|
2.779500000000 1.563600000000 0.656200000000 0.275400000000
|
|
|
|
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
|
|
|
|
2.782000000000 1.379600000000 0.684100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ir:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 3 2
|
|
7 6 5
|
|
|
|
15.293709000000 13.573682000000 5.821343654200 1.152036426800 0.511048953380 0.140840435780 0.049828673085
|
|
|
|
-1.673189979100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.393437897600 0.000000000000 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
|
|
|
|
8.669796000000 6.245614000000 1.565703615300 0.755774128630 0.313060111130 0.054800000000
|
|
|
|
0.214691873464 0.000000000000 0.000000000000
|
|
-0.448630718151 0.000000000000 0.000000000000
|
|
0.506533932568 0.000000000000 0.000000000000
|
|
0.540522733523 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.699485000000 3.361743000000 1.117705371000 0.443225348580 0.156413051250
|
|
|
|
-0.548401559647 0.000000000000
|
|
0.568354258040 0.000000000000
|
|
0.443043815130 0.000000000000
|
|
0.470783949301 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 2 1
|
|
7 6 5 1
|
|
|
|
15.293709000000 13.573682000000 5.821343654200 1.152036426800 0.511048953380 0.140840435780 0.049828673085
|
|
|
|
-1.673189979100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.393437897600 0.000000000000 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
|
|
|
|
8.669796000000 6.245614000000 1.565703615300 0.755774128630 0.313060111130 0.054800000000
|
|
|
|
0.214691873464 0.000000000000 0.000000000000
|
|
-0.448630718151 0.000000000000 0.000000000000
|
|
0.506533932568 0.000000000000 0.000000000000
|
|
0.540522733523 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.699485000000 3.361743000000 1.117705371000 0.443225348580 0.156413051250
|
|
|
|
-0.548401559647 0.000000000000
|
|
0.568354258040 0.000000000000
|
|
0.443043815130 0.000000000000
|
|
0.470783949301 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.610080000000
|
|
|
|
1.000000000000
|
|
|
|
Ir: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 13.961973911000 5.395697780200 1.214912872100 0.558857437560 0.140979743130 0.050021924989
|
|
|
|
0.307979032280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.467263617810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.471610031460 0.000000000000 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
|
|
|
|
15.902664143000 14.415830698000 5.759760899100 1.500891310800 0.723480359570 0.327859803280 0.056000000000
|
|
|
|
-0.162907200990 0.000000000000 0.000000000000 0.000000000000
|
|
0.234832129870 0.000000000000 0.000000000000 0.000000000000
|
|
-0.303053371760 0.000000000000 0.000000000000 0.000000000000
|
|
0.555129820690 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
|
|
|
|
8.632169250400 6.589819230200 1.580837966300 0.718278349050 0.305718519980 0.118270718790
|
|
|
|
0.075000099949 0.000000000000 0.000000000000
|
|
-0.173269651730 0.000000000000 0.000000000000
|
|
0.550651969130 0.000000000000 0.000000000000
|
|
0.852736414360 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.610080000000
|
|
|
|
1.000000000000
|
|
|
|
Ir: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 13.961973911000 5.395697780200 1.214912872100 0.558857437560 0.140979743130 0.050021924989
|
|
|
|
0.307979032280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.467263617810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.471610031460 0.000000000000 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
|
|
|
|
15.902664143000 14.415830698000 5.759760899100 1.500891310800 0.723480359570 0.327859803280 0.056000000000
|
|
|
|
-0.162907200990 0.000000000000 0.000000000000 0.000000000000
|
|
0.234832129870 0.000000000000 0.000000000000 0.000000000000
|
|
-0.303053371760 0.000000000000 0.000000000000 0.000000000000
|
|
0.555129820690 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
|
|
|
|
8.632169250400 6.589819230200 1.580837966300 0.718278349050 0.305718519980 0.118270718790
|
|
|
|
0.075000099949 0.000000000000 0.000000000000
|
|
-0.173269651730 0.000000000000 0.000000000000
|
|
0.550651969130 0.000000000000 0.000000000000
|
|
0.852736414360 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.188570000000 0.384260000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.885560000000
|
|
|
|
1.000000000000
|
|
|
|
Ir:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 6 3 1
|
|
|
|
23.465507222000 20.657091116000 15.725107858000 7.929746360500 4.519612010300 1.339289140200 0.636922769280 0.191267706420 0.087881999015 0.037643105533
|
|
|
|
0.710856796790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.572354778500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.293808600100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.429804669660 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
|
|
|
|
15.902664143000 14.415830698000 5.759760899100 1.500891310800 0.723480359570 0.327859803280 0.091000000000 0.035000000000
|
|
|
|
-0.162907200990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234832129870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.303053371760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.555129820690 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
|
|
|
|
8.968678161200 6.445631949800 1.583581974000 0.718719178820 0.305392332840 0.117914054980
|
|
|
|
0.029754685954 0.000000000000 0.000000000000 0.000000000000
|
|
-0.082246052942 0.000000000000 0.000000000000 0.000000000000
|
|
0.292123920620 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.453716578550 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.350802088290 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.121062640000
|
|
|
|
1.513480000000 0.610080000000 0.245920000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.885560000000
|
|
|
|
1.000000000000
|
|
|
|
Ir:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 6 4 2
|
|
|
|
23.465507222000 20.657091116000 15.725107858000 7.929746360500 4.519612010300 1.339289140200 0.636922769280 0.191267706420 0.087881999015 0.037643105533
|
|
|
|
0.710856796790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.572354778500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.293808600100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.429804669660 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
|
|
|
|
15.902664143000 14.415830698000 5.759760899100 1.500891310800 0.723480359570 0.327859803280 0.091000000000 0.035000000000
|
|
|
|
-0.162907200990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234832129870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.303053371760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.555129820690 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
|
|
|
|
8.968678161200 6.445631949800 1.583581974000 0.718719178820 0.305392332840 0.117914054980
|
|
|
|
0.029754685954 0.000000000000 0.000000000000 0.000000000000
|
|
-0.082246052942 0.000000000000 0.000000000000 0.000000000000
|
|
0.292123920620 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.453716578550 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.350802088290 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.121062640000
|
|
|
|
1.513480000000 0.610080000000 0.245920000000 0.099130000000
|
|
|
|
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
|
|
|
|
1.397700000000 0.505160000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
7 7 5 1
|
|
|
|
15.293709000000 13.573682000000 5.821343654200 1.152036426800 0.511048953380 0.140840435780 0.049828673085
|
|
|
|
-1.673189979100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.393437897600 0.000000000000 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
|
|
|
|
8.669796000000 6.245614000000 1.565703615300 0.755774128630 0.313060111130 0.054800000000 0.131000000000
|
|
|
|
0.214691873464 0.000000000000 0.000000000000 0.000000000000
|
|
-0.448630718151 0.000000000000 0.000000000000 0.000000000000
|
|
0.506533932568 0.000000000000 0.000000000000 0.000000000000
|
|
0.540522733523 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
|
|
|
|
3.699485000000 3.361743000000 1.117705371000 0.443225348580 0.156413051250
|
|
|
|
-0.548401559647 0.000000000000
|
|
0.568354258040 0.000000000000
|
|
0.443043815130 0.000000000000
|
|
0.470783949301 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.610080000000
|
|
|
|
1.000000000000
|
|
|
|
Ir: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 13.961973911000 5.395697780200 1.214912872100 0.558857437560 0.140979743130 0.050021924989
|
|
|
|
0.307979032280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.467263617810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.471610031460 0.000000000000 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
|
|
|
|
15.902664143000 14.415830698000 5.759760899100 1.500891310800 0.723480359570 0.327859803280 0.056000000000 0.022945585397
|
|
|
|
-0.162907200990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234832129870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.303053371760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.555129820690 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
|
|
|
|
8.632169250400 6.589819230200 1.580837966300 0.718278349050 0.305718519980 0.118270718790
|
|
|
|
0.075000099949 0.000000000000 0.000000000000
|
|
-0.173269651730 0.000000000000 0.000000000000
|
|
0.550651969130 0.000000000000 0.000000000000
|
|
0.852736414360 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.610080000000
|
|
|
|
1.000000000000
|
|
|
|
Ir: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 13.961973911000 5.395697780200 1.214912872100 0.558857437560 0.140979743130 0.050021924989
|
|
|
|
0.307979032280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.467263617810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.471610031460 0.000000000000 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
|
|
|
|
15.902664143000 14.415830698000 5.759760899100 1.500891310800 0.723480359570 0.327859803280 0.056000000000 0.022945585397
|
|
|
|
-0.162907200990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234832129870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.303053371760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.555129820690 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
|
|
|
|
8.632169250400 6.589819230200 1.580837966300 0.718278349050 0.305718519980 0.118270718790
|
|
|
|
0.075000099949 0.000000000000 0.000000000000
|
|
-0.173269651730 0.000000000000 0.000000000000
|
|
0.550651969130 0.000000000000 0.000000000000
|
|
0.852736414360 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.188570000000 0.384260000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.885560000000
|
|
|
|
1.000000000000
|
|
|
|
Ir:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 6 3 1
|
|
|
|
23.465507222000 20.657091116000 15.725107858000 7.929746360500 4.519612010300 1.339289140200 0.636922769280 0.191267706420 0.087881999015 0.037643105533
|
|
|
|
0.710856796790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.572354778500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.293808600100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.429804669660 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
|
|
|
|
15.902664143000 14.415830698000 5.759760899100 1.500891310800 0.723480359570 0.327859803280 0.091000000000 0.035000000000
|
|
|
|
-0.162907200990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234832129870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.303053371760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.555129820690 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
|
|
|
|
8.968678161200 6.445631949800 1.583581974000 0.718719178820 0.305392332840 0.117914054980
|
|
|
|
0.029754685954 0.000000000000 0.000000000000 0.000000000000
|
|
-0.082246052942 0.000000000000 0.000000000000 0.000000000000
|
|
0.292123920620 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.453716578550 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.350802088290 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.121062640000
|
|
|
|
1.513480000000 0.610080000000 0.245920000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.885560000000
|
|
|
|
1.000000000000
|
|
|
|
Ir:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 6 4 2
|
|
|
|
23.465507222000 20.657091116000 15.725107858000 7.929746360500 4.519612010300 1.339289140200 0.636922769280 0.191267706420 0.087881999015 0.037643105533
|
|
|
|
0.710856796790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.572354778500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.293808600100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.429804669660 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
|
|
|
|
15.902664143000 14.415830698000 5.759760899100 1.500891310800 0.723480359570 0.327859803280 0.091000000000 0.035000000000
|
|
|
|
-0.162907200990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234832129870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.303053371760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.555129820690 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
|
|
|
|
8.968678161200 6.445631949800 1.583581974000 0.718719178820 0.305392332840 0.117914054980
|
|
|
|
0.029754685954 0.000000000000 0.000000000000 0.000000000000
|
|
-0.082246052942 0.000000000000 0.000000000000 0.000000000000
|
|
0.292123920620 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.453716578550 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.350802088290 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.121062640000
|
|
|
|
1.513480000000 0.610080000000 0.245920000000 0.099130000000
|
|
|
|
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
|
|
|
|
1.397700000000 0.505160000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
5 6 3
|
|
|
|
2.350000000000 1.582000000000 0.501800000000 0.250000000000 0.059800000000
|
|
|
|
-1.678464200000 1.646446700000 0.000000000000
|
|
2.095255300000 -2.274815000000 0.000000000000
|
|
0.416293400000 -1.049435700000 0.000000000000
|
|
0.000000000000 1.216779100000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.792000000000 1.541000000000 0.528500000000 0.510000000000 0.098000000000 0.029000000000
|
|
|
|
-0.388921200000 0.000000000000 0.000000000000
|
|
0.907751600000 0.000000000000 0.000000000000
|
|
0.469144300000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.117066900000 0.000000000000
|
|
0.000000000000 1.048900200000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.240000000000 0.464700000000 0.152900000000
|
|
|
|
0.508702200000 0.000000000000
|
|
0.586210200000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
4.698431510000 3.340226280000 2.361896650000 1.670113140000 0.732641210000 0.493022720000 0.249295710000 0.100535520000
|
|
|
|
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
|
|
|
|
9.282553850000 3.889403490000 2.890378730000 1.828342720000 0.665251250000 0.428294950000 0.124910240000
|
|
|
|
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
|
|
|
|
3.996114490000 2.854367490000 1.530112100000 0.696479760000 0.467668580000 0.233583900000
|
|
|
|
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
|
|
|
|
5.644091700000 2.521377830000 1.303189300000 0.668494330000 0.261302790000
|
|
|
|
-0.565544240000 0.000000000000 0.000000000000
|
|
2.003043320000 0.000000000000 0.000000000000
|
|
0.000000000000 0.215825820000 0.000000000000
|
|
0.000000000000 0.525222820000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.021027310000 2.248488600000 0.882160380000 0.386089510000
|
|
|
|
-0.430146530000 0.000000000000
|
|
1.999949450000 0.000000000000
|
|
0.132628580000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
6.239640000000 3.956440000000 2.936950000000 1.991990000000 0.874257000000 0.506272000000 0.257076000000 0.103893000000
|
|
|
|
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
|
|
|
|
10.399600000000 6.322170000000 3.754700000000 1.909030000000 1.528940000000 0.390347000000 0.256743000000 0.112060000000
|
|
|
|
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
|
|
|
|
9.641800000000 5.369140000000 2.628620000000 1.452380000000 0.643512000000 0.400376000000 0.219846000000
|
|
|
|
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
|
|
|
|
5.916690000000 2.716030000000 1.459040000000 0.642015000000 0.240003000000
|
|
|
|
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
|
|
|
|
2.171780000000 1.208360000000 0.366626000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.213700000000
|
|
|
|
1.000000000000
|
|
|
|
Ir: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
|
|
|
|
6.239640000000 3.956440000000 2.936950000000 1.991990000000 0.874257000000 0.506272000000 0.224861000000 0.111319000000
|
|
|
|
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
|
|
|
|
10.758900000000 6.303640000000 4.215280000000 2.888930000000 1.347580000000 0.650406000000 0.374599000000 0.136124000000
|
|
|
|
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
|
|
|
|
9.313890000000 4.754070000000 2.796860000000 1.705910000000 0.681469000000 0.403558000000 0.181591000000
|
|
|
|
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
|
|
|
|
6.500100000000 2.421310000000 1.297800000000 0.685760000000 0.235812000000
|
|
|
|
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
|
|
|
|
1.934100000000 0.796413000000 0.306530000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.987780000000 1.007150000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
6.239640000000 3.956440000000 2.936950000000 1.991990000000 0.874257000000 0.506272000000 0.225474000000 0.111584000000
|
|
|
|
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
|
|
|
|
13.064700000000 7.263970000000 4.252580000000 2.590430000000 1.235330000000 0.565115000000 0.293907000000 0.123745000000
|
|
|
|
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
|
|
|
|
9.185120000000 4.694510000000 2.815470000000 1.605030000000 0.665577000000 0.418870000000 0.185828000000
|
|
|
|
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
|
|
|
|
6.030480000000 2.290110000000 1.436930000000 0.604913000000 0.244087000000
|
|
|
|
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
|
|
|
|
2.136790000000 1.239940000000 0.558586000000 0.299771000000
|
|
|
|
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
|
|
|
|
2.535860000000 1.682970000000 0.701858000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.533940000000
|
|
|
|
1.000000000000
|
|
|
|
Ir: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
|
|
|
|
5.323710000000 4.450570000000 3.452350000000 2.173730000000 1.080260000000 0.538160000000 0.298348000000 0.129548000000 0.072507100000 0.039244600000
|
|
|
|
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
|
|
|
|
6.452020000000 4.704520000000 3.420550000000 1.918940000000 1.060760000000 0.576661000000 0.306278000000 0.162087000000 0.058791700000
|
|
|
|
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
|
|
|
|
6.203530000000 5.172980000000 3.820160000000 1.643860000000 1.086470000000 0.515101000000 0.305321000000 0.181093000000
|
|
|
|
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
|
|
|
|
4.898230000000 3.386480000000 1.812420000000 1.180990000000 0.644800000000 0.319937000000 0.158291000000
|
|
|
|
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
|
|
|
|
6.211910000000 2.581390000000 1.406920000000 0.638905000000 0.287724000000
|
|
|
|
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
|
|
|
|
4.960120000000 2.492350000000 1.103540000000 0.549151000000 0.251181000000
|
|
|
|
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
|
|
|
|
2.277550000000 0.890077000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
6.239640000000 3.956440000000 2.936950000000 1.991990000000 0.874257000000 0.506272000000 0.257076000000 0.103893000000 0.050770900000
|
|
|
|
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
|
|
|
|
10.399600000000 6.322170000000 3.754700000000 1.909030000000 1.528940000000 0.390347000000 0.256743000000 0.112060000000 0.041821600000
|
|
|
|
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
|
|
|
|
9.641800000000 5.369140000000 2.628620000000 1.452380000000 0.643512000000 0.400376000000 0.219846000000 0.050080000000
|
|
|
|
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
|
|
|
|
5.916690000000 2.716030000000 1.459040000000 0.642015000000 0.240003000000
|
|
|
|
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
|
|
|
|
2.171780000000 1.208360000000 0.366626000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.213700000000
|
|
|
|
1.000000000000
|
|
|
|
Ir: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
|
|
|
|
6.239640000000 3.956440000000 2.936950000000 1.991990000000 0.874257000000 0.506272000000 0.224861000000 0.111319000000 0.005089280000
|
|
|
|
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
|
|
|
|
10.758900000000 6.303640000000 4.215280000000 2.888930000000 1.347580000000 0.650406000000 0.374599000000 0.136124000000 0.005112670000
|
|
|
|
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
|
|
|
|
9.313890000000 4.754070000000 2.796860000000 1.705910000000 0.681469000000 0.403558000000 0.181591000000 0.005002700000
|
|
|
|
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
|
|
|
|
6.500100000000 2.421310000000 1.297800000000 0.685760000000 0.235812000000
|
|
|
|
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
|
|
|
|
1.934100000000 0.796413000000 0.306530000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.987780000000 1.007150000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
6.239640000000 3.956440000000 2.936950000000 1.991990000000 0.874257000000 0.506272000000 0.225474000000 0.111584000000 0.005089280000
|
|
|
|
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
|
|
|
|
13.064700000000 7.263970000000 4.252580000000 2.590430000000 1.235330000000 0.565115000000 0.293907000000 0.123745000000 0.005112670000
|
|
|
|
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
|
|
|
|
9.185120000000 4.694510000000 2.815470000000 1.605030000000 0.665577000000 0.418870000000 0.185828000000 0.005002700000
|
|
|
|
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
|
|
|
|
6.030480000000 2.290110000000 1.436930000000 0.604913000000 0.244087000000
|
|
|
|
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
|
|
|
|
2.136790000000 1.239940000000 0.558586000000 0.299771000000
|
|
|
|
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
|
|
|
|
2.535860000000 1.682970000000 0.701858000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.533940000000
|
|
|
|
1.000000000000
|
|
|
|
Ir: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
|
|
|
|
5.323710000000 4.450570000000 3.452350000000 2.173730000000 1.080260000000 0.538160000000 0.298348000000 0.129548000000 0.072507100000 0.039244600000
|
|
|
|
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
|
|
|
|
6.452020000000 4.704520000000 3.420550000000 1.918940000000 1.060760000000 0.576661000000 0.306278000000 0.162087000000 0.058791700000
|
|
|
|
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
|
|
|
|
6.203530000000 5.172980000000 3.820160000000 1.643860000000 1.086470000000 0.515101000000 0.305321000000 0.181093000000
|
|
|
|
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
|
|
|
|
4.898230000000 3.386480000000 1.812420000000 1.180990000000 0.644800000000 0.319937000000 0.158291000000
|
|
|
|
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
|
|
|
|
6.211910000000 2.581390000000 1.406920000000 0.638905000000 0.287724000000
|
|
|
|
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
|
|
|
|
4.960120000000 2.492350000000 1.103540000000 0.549151000000 0.251181000000
|
|
|
|
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
|
|
|
|
2.277550000000 0.890077000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
37.172428900000 22.938806000000 14.155519800000 8.735454200000 5.390751700000 3.326724500000 2.052993300000 1.266954200000 0.781873500000 0.482518300000 0.297777800000 0.183768700000 0.113409900000
|
|
|
|
0.012195756700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.094558983400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.995444555000 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
|
|
|
|
60.359740800000 33.521755700000 18.617194900000 10.339724800000 5.742620400000 3.189457200000 1.771446900000 0.983882700000 0.546463900000 0.303516200000 0.168579000000 0.093632200000
|
|
|
|
0.004655517700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.022843712000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180962332600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.983213672200 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
|
|
|
|
36.132100200000 20.066641900000 11.144605500000 6.189594600000 3.437686000000 1.909306800000 1.060448800000 0.588989100000 0.327135200000 0.181697400000 0.100918500000
|
|
|
|
0.011630779700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.136542105400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.990565988900 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
|
|
|
|
19.778720800000 10.496700800000 5.570790200000 2.956207800000 1.492632000000 0.717081900000 0.380541500000 0.192145700000 0.101968700000
|
|
|
|
0.022434415900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061531496500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.997852981100 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
|
|
|
|
5.609145200000 2.611503800000 1.263155500000 0.625573800000 0.312301000000
|
|
|
|
0.130776695400 0.000000000000 0.000000000000 0.000000000000
|
|
-0.714187996300 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.687628505700 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.145910874600 1.546188268600 0.759938300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.472714629700 0.959095700000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ir: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
|
|
|
|
26.630775700000 16.060726300000 9.831091200000 5.782994700000 3.269026000000 2.001036100000 1.177080000000 0.649003000000 0.281045100000 0.140932200000 0.082901300000
|
|
|
|
0.000000000000 0.517721500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -2.992877400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 6.731203400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -5.305979100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-3.722415400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 4.055714400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.605719100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.100373400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.306775400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.024066300000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001129400000
|
|
|
|
8.196699900000 3.000215800000 1.082737200000 0.387479900000 0.138282500000
|
|
|
|
0.021837400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.060048300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.080281600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.025607500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.003055600000
|
|
|
|
3.984505500000 1.467920800000 0.574827800000 0.233932300000 0.096463000000
|
|
|
|
0.015974600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.088589200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.011451400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.000657700000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000716800000
|
|
|
|
1.580478800000 0.528409100000 0.175561400000
|
|
|
|
-0.016665400000 0.000000000000
|
|
0.015431800000 0.000000000000
|
|
0.000000000000 -0.000725500000
|
|
|
|
2.010775900000 0.778239400000 0.299322800000
|
|
|
|
0.047688400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.015738700000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002244900000
|
|
|
|
Ir:def2-ECP-60
|
|
Stuttgart-Koeln ECP
|
|
*
|
|
NCORE = 60 LMAX =3
|
|
f-ul
|
|
21.531031070000 2 3.034071920000
|
|
s-ul
|
|
732.269199780000 2 13.652202600000
|
|
26.484720870000 2 6.826101300000
|
|
-21.531031070000 2 3.034071920000
|
|
p-ul
|
|
299.489473570000 2 10.279868400000
|
|
26.466233540000 2 5.139934100000
|
|
-21.531031070000 2 3.034071920000
|
|
d-ul
|
|
124.457594510000 2 7.349858970000
|
|
14.035995180000 2 3.674929490000
|
|
-21.531031070000 2 3.034071920000
|
|
*
|
|
|
|
Ir:LANL2DZ-ECP-60
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 60 LMAX =4
|
|
g-ul
|
|
-0.157801400000 1 823.588014700000
|
|
-1517.527044600000 2 364.661333600000
|
|
-316.530652900000 2 55.708280100000
|
|
-91.888094100000 2 12.046454400000
|
|
-9.224177300000 2 3.512061000000
|
|
s-ul
|
|
3.157801400000 0 188.049077000000
|
|
26.832257700000 1 340.419471200000
|
|
800.425000700000 2 128.237367300000
|
|
369.405068300000 2 33.864496100000
|
|
242.417189900000 2 4.756000500000
|
|
-118.217328200000 2 3.964997400000
|
|
p-ul
|
|
2.157801400000 0 289.729113900000
|
|
61.967861000000 1 87.463378900000
|
|
269.058198600000 2 30.436376600000
|
|
231.165479300000 2 4.055341200000
|
|
-133.695266700000 2 3.552534100000
|
|
d-ul
|
|
3.157801400000 0 136.401710600000
|
|
45.934980300000 1 95.077692500000
|
|
359.034466800000 2 49.225841000000
|
|
176.474011900000 2 15.087414500000
|
|
54.515528600000 2 4.040576400000
|
|
f-ul
|
|
3.954619700000 0 127.350790800000
|
|
52.977365500000 1 66.236437400000
|
|
274.864338300000 2 34.429922900000
|
|
137.204733800000 2 10.199572100000
|
|
14.863330500000 2 2.540970200000
|
|
*
|
|
|
|
Ir:MCDHF-ECP-60
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 60 LMAX =5
|
|
h-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
426.958149000000 2 13.831474000000
|
|
65.338813000000 2 7.047914000000
|
|
p-ul
|
|
88.075442000000 2 11.106433000000
|
|
176.124770000000 2 10.456552000000
|
|
12.682260000000 2 6.379614000000
|
|
24.635949000000 2 5.064726000000
|
|
d-ul
|
|
46.433258000000 2 7.548754000000
|
|
69.638074000000 2 7.265308000000
|
|
6.150248000000 2 3.800969000000
|
|
9.463560000000 2 3.718280000000
|
|
f-ul
|
|
9.483610000000 2 3.098706000000
|
|
12.642742000000 2 3.049461000000
|
|
g-ul
|
|
-10.410697000000 2 4.969790000000
|
|
-12.863196000000 2 4.935614000000
|
|
*
|
|
|